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_xh3-171e9788/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-171e9788/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU 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: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 53, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 51, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, 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_xh3-171e9788/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-171e9788/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU 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: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 53, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 51, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, 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_xh3-171e9788/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-171e9788/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU 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: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 53, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 51, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, 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_xh3-171e9788/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-171e9788/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU 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: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 53, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 51, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, 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_xh3-171e9788/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-171e9788/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU 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: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 53, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 51, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, 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_xh3-171e9788/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-171e9788/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU 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: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 53, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 51, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, 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_xh3-171e9788/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-171e9788/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU 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: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 53, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 51, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, 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_xh3-171e9788/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-171e9788/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU 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: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 53, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 51, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, 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_xh3-171e9788/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-171e9788/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU 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: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 53, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 51, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, 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_xh3-171e9788/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh3-171e9788/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGAGAUAUCCUUUUCACGAACCGCUGGAUAAAUGAGUUUCCUCAGGUCGUCAAGAUAGUAAGUGCAAUCU 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: 21, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 53, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 52, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 51, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 50, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, 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: -345.377857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.377857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.377857 (E_RNA) where: Base-Base interactions energy: -2.612 where: short stacking energy: -2.612 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: -345.377857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.377857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.377857 (E_RNA) where: Base-Base interactions energy: -2.612 where: short stacking energy: -2.612 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: -345.377857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.377857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.377857 (E_RNA) where: Base-Base interactions energy: -2.612 where: short stacking energy: -2.612 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: -345.377857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.377857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.377857 (E_RNA) where: Base-Base interactions energy: -2.612 where: short stacking energy: -2.612 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: -345.377857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.377857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.377857 (E_RNA) where: Base-Base interactions energy: -2.612 where: short stacking energy: -2.612 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: -345.377857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.377857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.377857 (E_RNA) where: Base-Base interactions energy: -2.612 where: short stacking energy: -2.612 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: -345.377857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.377857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.377857 (E_RNA) where: Base-Base interactions energy: -2.612 where: short stacking energy: -2.612 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: -345.377857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.377857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.377857 (E_RNA) where: Base-Base interactions energy: -2.612 where: short stacking energy: -2.612 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: -345.377857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.377857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.377857 (E_RNA) where: Base-Base interactions energy: -2.612 where: short stacking energy: -2.612 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: -345.377857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.377857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.377857 (E_RNA) where: Base-Base interactions energy: -2.612 where: short stacking energy: -2.612 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: -451.771247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.771247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.771247 (E_RNA) where: Base-Base interactions energy: -188.942 where: short stacking energy: -185.263 Base-Backbone interact. energy: -1.062 local terms energy: -261.767281 where: bonds (distance) C4'-P energy: -58.767 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -45.567 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: -446.278604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.278604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.478604 (E_RNA) where: Base-Base interactions energy: -181.128 where: short stacking energy: -149.292 Base-Backbone interact. energy: -0.153 local terms energy: -245.197469 where: bonds (distance) C4'-P energy: -57.312 bonds (distance) P-C4' energy: -60.589 flat angles C4'-P-C4' energy: -62.345 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -416.894979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.894979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.694979 (E_RNA) where: Base-Base interactions energy: -195.789 where: short stacking energy: -155.217 Base-Backbone interact. energy: 0.282 local terms energy: -214.188601 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -410.240907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.240907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.640907 (E_RNA) where: Base-Base interactions energy: -165.147 where: short stacking energy: -122.869 Base-Backbone interact. energy: -0.818 local terms energy: -222.675228 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -67.367 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -19.634 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -384.163667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.163667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.363667 (E_RNA) where: Base-Base interactions energy: -166.236 where: short stacking energy: -117.783 Base-Backbone interact. energy: -1.061 local terms energy: -197.066408 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -60.989 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -343.631430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.631430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.631430 (E_RNA) where: Base-Base interactions energy: -3.523 where: short stacking energy: -3.523 Base-Backbone interact. energy: -0.000 local terms energy: -340.108197 where: bonds (distance) C4'-P energy: -85.027 bonds (distance) P-C4' energy: -77.599 flat angles C4'-P-C4' energy: -64.682 flat angles P-C4'-P energy: -73.532 tors. eta vs tors. theta energy: -39.268 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: -343.631500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.631500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.631500 (E_RNA) where: Base-Base interactions energy: -3.523 where: short stacking energy: -3.523 Base-Backbone interact. energy: -0.000 local terms energy: -340.108197 where: bonds (distance) C4'-P energy: -85.027 bonds (distance) P-C4' energy: -77.599 flat angles C4'-P-C4' energy: -64.682 flat angles P-C4'-P energy: -73.532 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -359.688868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.688868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.088868 (E_RNA) where: Base-Base interactions energy: -154.028 where: short stacking energy: -105.576 Base-Backbone interact. energy: 2.134 local terms energy: -186.194814 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -343.050904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.050904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.050904 (E_RNA) where: Base-Base interactions energy: -15.102 where: short stacking energy: -15.102 Base-Backbone interact. energy: -0.000 local terms energy: -327.948891 where: bonds (distance) C4'-P energy: -79.559 bonds (distance) P-C4' energy: -73.858 flat angles C4'-P-C4' energy: -63.328 flat angles P-C4'-P energy: -72.267 tors. eta vs tors. theta energy: -38.937 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: -343.277025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.277025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.277025 (E_RNA) where: Base-Base interactions energy: -3.523 where: short stacking energy: -3.523 Base-Backbone interact. energy: -0.000 local terms energy: -339.753515 where: bonds (distance) C4'-P energy: -85.027 bonds (distance) P-C4' energy: -77.599 flat angles C4'-P-C4' energy: -64.682 flat angles P-C4'-P energy: -73.397 tors. eta vs tors. theta energy: -39.049 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: -475.080787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.080787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.280787 (E_RNA) where: Base-Base interactions energy: -213.684 where: short stacking energy: -191.197 Base-Backbone interact. energy: -0.451 local terms energy: -259.146681 where: bonds (distance) C4'-P energy: -61.777 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -475.435084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.435084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.235084 (E_RNA) where: Base-Base interactions energy: -204.683 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.168 local terms energy: -245.383404 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -66.074 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -40.572 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -416.248963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.248963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.848963 (E_RNA) where: Base-Base interactions energy: -178.110 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.018 local terms energy: -232.721457 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -61.754 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -37.691 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -431.438768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.438768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.638768 (E_RNA) where: Base-Base interactions energy: -200.562 where: short stacking energy: -98.922 Base-Backbone interact. energy: -0.087 local terms energy: -201.990178 where: bonds (distance) C4'-P energy: -61.872 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -443.012224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.012224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.012224 (E_RNA) where: Base-Base interactions energy: -213.553 where: short stacking energy: -133.509 Base-Backbone interact. energy: -1.464 local terms energy: -191.995499 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -8.847 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -369.192055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.192055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.192055 (E_RNA) where: Base-Base interactions energy: -171.465 where: short stacking energy: -114.971 Base-Backbone interact. energy: 1.734 local terms energy: -199.461277 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -8.170 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: 3 Temperature: 1.200000 Total energy: -347.619746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.619746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.219746 (E_RNA) where: Base-Base interactions energy: -146.786 where: short stacking energy: -101.264 Base-Backbone interact. energy: 1.641 local terms energy: -188.074546 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -16.613 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: 3 Temperature: 1.250000 Total energy: -325.665529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.665529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.065529 (E_RNA) where: Base-Base interactions energy: -132.808 where: short stacking energy: -92.254 Base-Backbone interact. energy: -0.808 local terms energy: -170.449332 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: 2.551 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -310.927166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.927166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.127166 (E_RNA) where: Base-Base interactions energy: -120.218 where: short stacking energy: -75.809 Base-Backbone interact. energy: -1.394 local terms energy: -160.515606 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -297.214159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.214159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.614159 (E_RNA) where: Base-Base interactions energy: -109.887 where: short stacking energy: -74.831 Base-Backbone interact. energy: 1.134 local terms energy: -157.861424 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: 1.162 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -581.341079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.341079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.141079 (E_RNA) where: Base-Base interactions energy: -281.879 where: short stacking energy: -163.638 Base-Backbone interact. energy: -1.240 local terms energy: -255.022396 where: bonds (distance) C4'-P energy: -61.776 bonds (distance) P-C4' energy: -60.810 flat angles C4'-P-C4' energy: -60.878 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -518.295832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.295832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.495832 (E_RNA) where: Base-Base interactions energy: -261.310 where: short stacking energy: -181.094 Base-Backbone interact. energy: 0.211 local terms energy: -255.396904 where: bonds (distance) C4'-P energy: -58.329 bonds (distance) P-C4' energy: -62.331 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -469.399515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.399515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.999515 (E_RNA) where: Base-Base interactions energy: -225.155 where: short stacking energy: -128.025 Base-Backbone interact. energy: -1.003 local terms energy: -210.840761 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -17.597 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -411.518520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.518520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.918520 (E_RNA) where: Base-Base interactions energy: -189.373 where: short stacking energy: -117.465 Base-Backbone interact. energy: -0.565 local terms energy: -199.980633 where: bonds (distance) C4'-P energy: -55.115 bonds (distance) P-C4' energy: -62.485 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -13.207 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: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -500.714149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.714149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.514149 (E_RNA) where: Base-Base interactions energy: -247.719 where: short stacking energy: -139.826 Base-Backbone interact. energy: -1.168 local terms energy: -208.626750 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -24.254 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: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -427.996690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.996690 (E_RNA) where: Base-Base interactions energy: -224.537 where: short stacking energy: -112.786 Base-Backbone interact. energy: 4.837 local terms energy: -208.296361 where: bonds (distance) C4'-P energy: -58.284 bonds (distance) P-C4' energy: -54.373 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -18.207 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -419.746306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.746306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.546306 (E_RNA) where: Base-Base interactions energy: -211.287 where: short stacking energy: -98.215 Base-Backbone interact. energy: -0.864 local terms energy: -164.396153 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -4.967 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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -392.463519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.463519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.063519 (E_RNA) where: Base-Base interactions energy: -172.435 where: short stacking energy: -78.470 Base-Backbone interact. energy: -3.310 local terms energy: -166.319158 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -19.451 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -351.602423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.602423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.202423 (E_RNA) where: Base-Base interactions energy: -143.603 where: short stacking energy: -91.288 Base-Backbone interact. energy: 0.017 local terms energy: -175.615901 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -58.585 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -431.144768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.144768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.944768 (E_RNA) where: Base-Base interactions energy: -223.584 where: short stacking energy: -90.136 Base-Backbone interact. energy: 4.515 local terms energy: -141.875944 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: 2.658 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -637.870487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.870487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.070487 (E_RNA) where: Base-Base interactions energy: -345.078 where: short stacking energy: -186.334 Base-Backbone interact. energy: 0.924 local terms energy: -255.916767 where: bonds (distance) C4'-P energy: -56.153 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -562.965777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.965777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.965777 (E_RNA) where: Base-Base interactions energy: -277.852 where: short stacking energy: -165.707 Base-Backbone interact. energy: -2.464 local terms energy: -246.649984 where: bonds (distance) C4'-P energy: -53.871 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -46.932 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -508.582172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.582172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.382172 (E_RNA) where: Base-Base interactions energy: -267.905 where: short stacking energy: -149.466 Base-Backbone interact. energy: -0.838 local terms energy: -232.639815 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -60.404 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -521.345657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.345657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.945657 (E_RNA) where: Base-Base interactions energy: -259.807 where: short stacking energy: -150.468 Base-Backbone interact. energy: -3.425 local terms energy: -216.713352 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -44.333 tors. eta vs tors. theta energy: -25.332 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: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -400.159378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.159378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.559378 (E_RNA) where: Base-Base interactions energy: -167.314 where: short stacking energy: -117.971 Base-Backbone interact. energy: 0.819 local terms energy: -212.064061 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -53.819 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -21.883 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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -489.883732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.883732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.483732 (E_RNA) where: Base-Base interactions energy: -247.150 where: short stacking energy: -130.469 Base-Backbone interact. energy: -2.234 local terms energy: -190.099641 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -479.823859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.823859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.223859 (E_RNA) where: Base-Base interactions energy: -252.895 where: short stacking energy: -128.088 Base-Backbone interact. energy: -1.415 local terms energy: -185.913962 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -463.891309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.891309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.691309 (E_RNA) where: Base-Base interactions energy: -234.405 where: short stacking energy: -91.885 Base-Backbone interact. energy: 0.626 local terms energy: -168.912469 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -8.339 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -485.894793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.894793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.094793 (E_RNA) where: Base-Base interactions energy: -243.309 where: short stacking energy: -111.160 Base-Backbone interact. energy: -1.218 local terms energy: -176.567923 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -558.597467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.597467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.397467 (E_RNA) where: Base-Base interactions energy: -273.962 where: short stacking energy: -121.717 Base-Backbone interact. energy: 6.417 local terms energy: -193.852548 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -12.194 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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -644.571013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.571013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.971013 (E_RNA) where: Base-Base interactions energy: -363.681 where: short stacking energy: -181.763 Base-Backbone interact. energy: -1.413 local terms energy: -239.877087 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -56.551 flat angles C4'-P-C4' energy: -57.236 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -640.409147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.409147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.809147 (E_RNA) where: Base-Base interactions energy: -342.587 where: short stacking energy: -174.178 Base-Backbone interact. energy: -0.944 local terms energy: -248.277585 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -55.102 flat angles C4'-P-C4' energy: -63.534 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -42.149 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: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -587.903986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.903986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.903986 (E_RNA) where: Base-Base interactions energy: -291.522 where: short stacking energy: -173.567 Base-Backbone interact. energy: -0.184 local terms energy: -242.197607 where: bonds (distance) C4'-P energy: -54.752 bonds (distance) P-C4' energy: -57.383 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -467.004151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.004151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.404151 (E_RNA) where: Base-Base interactions energy: -234.725 where: short stacking energy: -147.975 Base-Backbone interact. energy: -1.073 local terms energy: -218.606715 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -514.014490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.014490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.814490 (E_RNA) where: Base-Base interactions energy: -269.393 where: short stacking energy: -146.048 Base-Backbone interact. energy: 1.453 local terms energy: -202.874848 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -27.370 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -413.500169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.500169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.500169 (E_RNA) where: Base-Base interactions energy: -170.036 where: short stacking energy: -114.882 Base-Backbone interact. energy: 2.118 local terms energy: -218.582350 where: bonds (distance) C4'-P energy: -55.206 bonds (distance) P-C4' energy: -58.743 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -23.898 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: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -519.496364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.496364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.696364 (E_RNA) where: Base-Base interactions energy: -268.010 where: short stacking energy: -126.605 Base-Backbone interact. energy: 1.256 local terms energy: -178.942185 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -15.346 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: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -575.103966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.103966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.703966 (E_RNA) where: Base-Base interactions energy: -308.913 where: short stacking energy: -127.893 Base-Backbone interact. energy: -0.861 local terms energy: -187.929703 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -627.717820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.717820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.117820 (E_RNA) where: Base-Base interactions energy: -326.578 where: short stacking energy: -136.996 Base-Backbone interact. energy: 1.583 local terms energy: -191.123103 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -61.345 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -30.191 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -527.376851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.376851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.576851 (E_RNA) where: Base-Base interactions energy: -273.882 where: short stacking energy: -129.084 Base-Backbone interact. energy: -0.593 local terms energy: -179.101876 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -636.575147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.575147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.775147 (E_RNA) where: Base-Base interactions energy: -351.750 where: short stacking energy: -189.857 Base-Backbone interact. energy: -1.045 local terms energy: -245.979617 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -676.005629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.005629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.005629 (E_RNA) where: Base-Base interactions energy: -368.833 where: short stacking energy: -195.351 Base-Backbone interact. energy: 0.150 local terms energy: -253.323102 where: bonds (distance) C4'-P energy: -62.022 bonds (distance) P-C4' energy: -59.977 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -610.570614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.570614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.770614 (E_RNA) where: Base-Base interactions energy: -321.678 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.298 local terms energy: -241.794484 where: bonds (distance) C4'-P energy: -53.954 bonds (distance) P-C4' energy: -60.309 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -547.613519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.613519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.213519 (E_RNA) where: Base-Base interactions energy: -267.081 where: short stacking energy: -144.805 Base-Backbone interact. energy: -0.324 local terms energy: -238.808654 where: bonds (distance) C4'-P energy: -58.832 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -36.601 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: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -449.441569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.441569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.641569 (E_RNA) where: Base-Base interactions energy: -228.394 where: short stacking energy: -123.050 Base-Backbone interact. energy: 2.511 local terms energy: -203.759032 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -581.090983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.090983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.290983 (E_RNA) where: Base-Base interactions energy: -300.081 where: short stacking energy: -120.632 Base-Backbone interact. energy: -1.169 local terms energy: -188.041007 where: bonds (distance) C4'-P energy: -60.177 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -404.310490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.310490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.710490 (E_RNA) where: Base-Base interactions energy: -184.359 where: short stacking energy: -95.218 Base-Backbone interact. energy: -1.904 local terms energy: -178.447045 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -61.033 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -8.639 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -614.620272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.620272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.420272 (E_RNA) where: Base-Base interactions energy: -308.788 where: short stacking energy: -134.929 Base-Backbone interact. energy: 0.750 local terms energy: -209.382974 where: bonds (distance) C4'-P energy: -55.775 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -601.700599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.700599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.700599 (E_RNA) where: Base-Base interactions energy: -330.188 where: short stacking energy: -136.442 Base-Backbone interact. energy: -1.678 local terms energy: -179.834523 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -16.820 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -506.223427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.223427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.823427 (E_RNA) where: Base-Base interactions energy: -249.794 where: short stacking energy: -90.694 Base-Backbone interact. energy: -1.742 local terms energy: -168.287617 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -4.323 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -725.950236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.950236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.750236 (E_RNA) where: Base-Base interactions energy: -402.810 where: short stacking energy: -180.932 Base-Backbone interact. energy: -1.250 local terms energy: -251.690214 where: bonds (distance) C4'-P energy: -56.180 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -62.809 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -42.375 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: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -642.044277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.044277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.444277 (E_RNA) where: Base-Base interactions energy: -343.073 where: short stacking energy: -182.701 Base-Backbone interact. energy: -0.699 local terms energy: -258.672455 where: bonds (distance) C4'-P energy: -64.041 bonds (distance) P-C4' energy: -58.196 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -611.550782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.550782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.350782 (E_RNA) where: Base-Base interactions energy: -323.687 where: short stacking energy: -174.167 Base-Backbone interact. energy: -1.436 local terms energy: -234.227773 where: bonds (distance) C4'-P energy: -58.904 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -671.727698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.727698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.127698 (E_RNA) where: Base-Base interactions energy: -378.012 where: short stacking energy: -171.116 Base-Backbone interact. energy: -2.364 local terms energy: -233.751505 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -60.174 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -45.141 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: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -611.728239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.728239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.328239 (E_RNA) where: Base-Base interactions energy: -340.525 where: short stacking energy: -128.828 Base-Backbone interact. energy: 3.007 local terms energy: -178.810570 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -15.849 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -416.452015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.452015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.252015 (E_RNA) where: Base-Base interactions energy: -201.023 where: short stacking energy: -103.376 Base-Backbone interact. energy: -1.840 local terms energy: -179.388152 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -53.513 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -6.649 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: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -663.645190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.645190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.845190 (E_RNA) where: Base-Base interactions energy: -343.115 where: short stacking energy: -143.067 Base-Backbone interact. energy: -0.533 local terms energy: -210.197018 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -421.026416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.026416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.426416 (E_RNA) where: Base-Base interactions energy: -193.906 where: short stacking energy: -100.715 Base-Backbone interact. energy: -1.378 local terms energy: -186.142218 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -697.390609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.390609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.790609 (E_RNA) where: Base-Base interactions energy: -398.202 where: short stacking energy: -142.581 Base-Backbone interact. energy: -0.207 local terms energy: -178.381315 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -55.022 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: -120.600 (S_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: -596.168793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.168793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.968793 (E_RNA) where: Base-Base interactions energy: -326.851 where: short stacking energy: -140.551 Base-Backbone interact. energy: 0.154 local terms energy: -181.272561 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -733.381348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.381348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.781348 (E_RNA) where: Base-Base interactions energy: -395.677 where: short stacking energy: -182.478 Base-Backbone interact. energy: 0.579 local terms energy: -262.683050 where: bonds (distance) C4'-P energy: -59.625 bonds (distance) P-C4' energy: -61.465 flat angles C4'-P-C4' energy: -60.737 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -726.152552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.152552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.552552 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -194.254 Base-Backbone interact. energy: -2.100 local terms energy: -247.826799 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -60.368 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -49.492 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: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -583.550615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.550615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.350615 (E_RNA) where: Base-Base interactions energy: -310.658 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.425 local terms energy: -229.267765 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -667.004186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.004186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.004186 (E_RNA) where: Base-Base interactions energy: -387.588 where: short stacking energy: -184.631 Base-Backbone interact. energy: -2.975 local terms energy: -222.441151 where: bonds (distance) C4'-P energy: -55.586 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -667.786009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.786009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.186009 (E_RNA) where: Base-Base interactions energy: -349.165 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.320 local terms energy: -206.701411 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -57.359 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -38.590 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: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -758.875488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.875488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.275488 (E_RNA) where: Base-Base interactions energy: -416.247 where: short stacking energy: -183.076 Base-Backbone interact. energy: -1.558 local terms energy: -220.470056 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -57.751 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -471.949723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.949723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.149723 (E_RNA) where: Base-Base interactions energy: -248.525 where: short stacking energy: -96.285 Base-Backbone interact. energy: -1.922 local terms energy: -165.703397 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -761.353520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.353520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.953520 (E_RNA) where: Base-Base interactions energy: -422.282 where: short stacking energy: -161.099 Base-Backbone interact. energy: -2.099 local terms energy: -214.572293 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -402.961877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.961877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.761877 (E_RNA) where: Base-Base interactions energy: -176.712 where: short stacking energy: -88.707 Base-Backbone interact. energy: -0.215 local terms energy: -173.834403 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -0.902 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -599.763605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.763605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.963605 (E_RNA) where: Base-Base interactions energy: -306.939 where: short stacking energy: -122.005 Base-Backbone interact. energy: -0.827 local terms energy: -191.197576 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -774.373057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.373057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.573057 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -197.185 Base-Backbone interact. energy: -3.901 local terms energy: -271.407977 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -62.012 flat angles C4'-P-C4' energy: -63.543 flat angles P-C4'-P energy: -47.304 tors. eta vs tors. theta energy: -46.631 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: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -736.420802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.420802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.820802 (E_RNA) where: Base-Base interactions energy: -429.371 where: short stacking energy: -200.910 Base-Backbone interact. energy: -2.428 local terms energy: -247.021902 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -57.490 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -44.763 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: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -609.623269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.623269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.023269 (E_RNA) where: Base-Base interactions energy: -319.539 where: short stacking energy: -159.649 Base-Backbone interact. energy: 0.148 local terms energy: -241.632280 where: bonds (distance) C4'-P energy: -58.820 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -34.755 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: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -702.411897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.411897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.211897 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -184.604 Base-Backbone interact. energy: -6.489 local terms energy: -226.758275 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -817.482622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.482622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.282622 (E_RNA) where: Base-Base interactions energy: -443.870 where: short stacking energy: -210.069 Base-Backbone interact. energy: -0.158 local terms energy: -258.254519 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -62.836 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -683.351330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.351330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.351330 (E_RNA) where: Base-Base interactions energy: -347.810 where: short stacking energy: -143.849 Base-Backbone interact. energy: -1.371 local terms energy: -208.169777 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -25.280 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: 10 Temperature: 1.200000 Total energy: -787.123823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.123823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.123823 (E_RNA) where: Base-Base interactions energy: -447.731 where: short stacking energy: -185.990 Base-Backbone interact. energy: -0.508 local terms energy: -212.884502 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -492.254132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.254132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.654132 (E_RNA) where: Base-Base interactions energy: -249.016 where: short stacking energy: -116.654 Base-Backbone interact. energy: 0.472 local terms energy: -186.110600 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -655.754670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.754670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.754670 (E_RNA) where: Base-Base interactions energy: -341.065 where: short stacking energy: -139.865 Base-Backbone interact. energy: -0.483 local terms energy: -215.205949 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -59.022 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -40.981 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: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -423.424447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.424447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.824447 (E_RNA) where: Base-Base interactions energy: -193.428 where: short stacking energy: -88.484 Base-Backbone interact. energy: -2.029 local terms energy: -161.367775 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -1.693 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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -767.052160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.052160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.452160 (E_RNA) where: Base-Base interactions energy: -428.705 where: short stacking energy: -200.984 Base-Backbone interact. energy: -3.130 local terms energy: -259.617137 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -68.229 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -709.243376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.243376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.043376 (E_RNA) where: Base-Base interactions energy: -393.356 where: short stacking energy: -188.785 Base-Backbone interact. energy: -0.932 local terms energy: -253.755652 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -58.394 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -42.975 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -676.371612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.371612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.771612 (E_RNA) where: Base-Base interactions energy: -386.679 where: short stacking energy: -187.098 Base-Backbone interact. energy: 0.799 local terms energy: -241.892251 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -59.963 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -40.789 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: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -930.054579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.054579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.054579 (E_RNA) where: Base-Base interactions energy: -538.180 where: short stacking energy: -210.941 Base-Backbone interact. energy: 0.407 local terms energy: -248.281255 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -61.816 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -54.286 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -650.763616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.763616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.963616 (E_RNA) where: Base-Base interactions energy: -350.177 where: short stacking energy: -149.060 Base-Backbone interact. energy: -2.893 local terms energy: -232.893669 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -835.608123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.608123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.408123 (E_RNA) where: Base-Base interactions energy: -476.702 where: short stacking energy: -183.283 Base-Backbone interact. energy: -0.114 local terms energy: -234.591959 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -55.395 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -679.736816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.736816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.936816 (E_RNA) where: Base-Base interactions energy: -344.238 where: short stacking energy: -132.681 Base-Backbone interact. energy: 0.268 local terms energy: -198.967013 where: bonds (distance) C4'-P energy: -55.979 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -652.031241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.031241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.031241 (E_RNA) where: Base-Base interactions energy: -352.759 where: short stacking energy: -152.440 Base-Backbone interact. energy: -1.490 local terms energy: -198.782853 where: bonds (distance) C4'-P energy: -52.464 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -353.917537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.917537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.717537 (E_RNA) where: Base-Base interactions energy: -155.212 where: short stacking energy: -94.266 Base-Backbone interact. energy: -0.828 local terms energy: -172.677444 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -2.627 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: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -421.659001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.659001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.659001 (E_RNA) where: Base-Base interactions energy: -181.391 where: short stacking energy: -80.124 Base-Backbone interact. energy: 0.175 local terms energy: -177.442175 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: 1.042 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -792.155196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.155196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.355196 (E_RNA) where: Base-Base interactions energy: -449.301 where: short stacking energy: -207.704 Base-Backbone interact. energy: 0.346 local terms energy: -269.400466 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -62.011 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -56.544 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: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -718.646155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.646155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.646155 (E_RNA) where: Base-Base interactions energy: -422.442 where: short stacking energy: -194.104 Base-Backbone interact. energy: -1.231 local terms energy: -231.973069 where: bonds (distance) C4'-P energy: -58.358 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -55.334 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -42.313 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: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -990.236312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.236312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.236312 (E_RNA) where: Base-Base interactions energy: -549.827 where: short stacking energy: -246.627 Base-Backbone interact. energy: 0.966 local terms energy: -297.374758 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -61.339 flat angles C4'-P-C4' energy: -63.648 flat angles P-C4'-P energy: -43.824 tors. eta vs tors. theta energy: -80.834 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -668.180079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.180079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.580079 (E_RNA) where: Base-Base interactions energy: -379.187 where: short stacking energy: -171.952 Base-Backbone interact. energy: 3.553 local terms energy: -234.945650 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -48.334 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: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -861.862248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.862248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.862248 (E_RNA) where: Base-Base interactions energy: -495.067 where: short stacking energy: -193.443 Base-Backbone interact. energy: -0.905 local terms energy: -239.889784 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -47.233 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: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -719.383089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.383089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.383089 (E_RNA) where: Base-Base interactions energy: -405.893 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.428 local terms energy: -205.062598 where: bonds (distance) C4'-P energy: -56.677 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -685.546012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.546012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.746012 (E_RNA) where: Base-Base interactions energy: -357.014 where: short stacking energy: -156.449 Base-Backbone interact. energy: -2.483 local terms energy: -207.249100 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: -118.800 (S_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: 12 Temperature: 1.250000 Total energy: -675.308225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.308225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.508225 (E_RNA) where: Base-Base interactions energy: -367.849 where: short stacking energy: -156.932 Base-Backbone interact. energy: -1.686 local terms energy: -195.972765 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -514.424716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.424716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.424716 (E_RNA) where: Base-Base interactions energy: -262.925 where: short stacking energy: -103.967 Base-Backbone interact. energy: 0.277 local terms energy: -161.776500 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -13.023 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -319.897018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.897018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.097018 (E_RNA) where: Base-Base interactions energy: -128.716 where: short stacking energy: -81.078 Base-Backbone interact. energy: 0.529 local terms energy: -171.910434 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: 1.214 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -827.101230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.101230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.701230 (E_RNA) where: Base-Base interactions energy: -483.652 where: short stacking energy: -224.040 Base-Backbone interact. energy: 0.674 local terms energy: -266.723472 where: bonds (distance) C4'-P energy: -61.754 bonds (distance) P-C4' energy: -61.289 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -52.859 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: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1040.002664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.002664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.602664 (E_RNA) where: Base-Base interactions energy: -596.985 where: short stacking energy: -276.485 Base-Backbone interact. energy: -0.218 local terms energy: -302.398945 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -60.256 flat angles P-C4'-P energy: -45.985 tors. eta vs tors. theta energy: -85.509 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -701.787462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.787462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.187462 (E_RNA) where: Base-Base interactions energy: -414.025 where: short stacking energy: -191.857 Base-Backbone interact. energy: 0.898 local terms energy: -231.060138 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -889.293492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.293492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.493492 (E_RNA) where: Base-Base interactions energy: -507.365 where: short stacking energy: -212.384 Base-Backbone interact. energy: -2.045 local terms energy: -252.084042 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -57.767 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -597.881772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.881772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.081772 (E_RNA) where: Base-Base interactions energy: -331.822 where: short stacking energy: -148.195 Base-Backbone interact. energy: 0.097 local terms energy: -219.356275 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -750.792811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.792811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.392811 (E_RNA) where: Base-Base interactions energy: -425.482 where: short stacking energy: -185.305 Base-Backbone interact. energy: -3.065 local terms energy: -208.845882 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -707.065387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.065387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265387 (E_RNA) where: Base-Base interactions energy: -363.458 where: short stacking energy: -142.560 Base-Backbone interact. energy: 1.662 local terms energy: -217.469416 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -628.577884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.577884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.177884 (E_RNA) where: Base-Base interactions energy: -317.018 where: short stacking energy: -137.756 Base-Backbone interact. energy: -1.130 local terms energy: -206.029625 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -678.716147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.716147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.116147 (E_RNA) where: Base-Base interactions energy: -377.970 where: short stacking energy: -154.007 Base-Backbone interact. energy: 1.387 local terms energy: -190.532583 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -376.950816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.950816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.150816 (E_RNA) where: Base-Base interactions energy: -171.839 where: short stacking energy: -79.881 Base-Backbone interact. energy: 4.177 local terms energy: -144.487973 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: 2.505 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1064.502573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.502573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.502573 (E_RNA) where: Base-Base interactions energy: -617.964 where: short stacking energy: -287.738 Base-Backbone interact. energy: -1.060 local terms energy: -301.479146 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -60.046 flat angles C4'-P-C4' energy: -68.107 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -91.869 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -824.799597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.799597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.399597 (E_RNA) where: Base-Base interactions energy: -477.012 where: short stacking energy: -187.508 Base-Backbone interact. energy: -4.778 local terms energy: -256.609170 where: bonds (distance) C4'-P energy: -53.647 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -44.736 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: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -923.717277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.717277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.917277 (E_RNA) where: Base-Base interactions energy: -527.679 where: short stacking energy: -221.939 Base-Backbone interact. energy: -1.548 local terms energy: -266.689477 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -61.953 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -60.577 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -681.194308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.194308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.194308 (E_RNA) where: Base-Base interactions energy: -384.177 where: short stacking energy: -166.507 Base-Backbone interact. energy: 0.222 local terms energy: -234.239396 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -776.689230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.689230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.289230 (E_RNA) where: Base-Base interactions energy: -430.304 where: short stacking energy: -165.990 Base-Backbone interact. energy: 0.277 local terms energy: -233.261675 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -581.001460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.001460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.201460 (E_RNA) where: Base-Base interactions energy: -307.481 where: short stacking energy: -141.506 Base-Backbone interact. energy: -1.501 local terms energy: -216.219106 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -740.434058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.434058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.434058 (E_RNA) where: Base-Base interactions energy: -380.194 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.201 local terms energy: -225.039718 where: bonds (distance) C4'-P energy: -52.645 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -40.354 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: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -648.643010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.643010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.643010 (E_RNA) where: Base-Base interactions energy: -349.994 where: short stacking energy: -154.349 Base-Backbone interact. energy: -1.197 local terms energy: -189.452209 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -33.181 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: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -660.340484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.340484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.940484 (E_RNA) where: Base-Base interactions energy: -355.092 where: short stacking energy: -156.515 Base-Backbone interact. energy: 3.561 local terms energy: -204.409777 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -444.489235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.489235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.289235 (E_RNA) where: Base-Base interactions energy: -218.502 where: short stacking energy: -101.062 Base-Backbone interact. energy: -0.646 local terms energy: -155.141439 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -5.888 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1068.685909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.685909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.685909 (E_RNA) where: Base-Base interactions energy: -610.311 where: short stacking energy: -269.738 Base-Backbone interact. energy: -0.739 local terms energy: -313.636300 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -64.095 flat angles C4'-P-C4' energy: -64.847 flat angles P-C4'-P energy: -46.131 tors. eta vs tors. theta energy: -86.611 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -950.817112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.817112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.617112 (E_RNA) where: Base-Base interactions energy: -563.590 where: short stacking energy: -233.575 Base-Backbone interact. energy: -2.554 local terms energy: -260.473929 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -64.308 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: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -791.478084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.478084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.078084 (E_RNA) where: Base-Base interactions energy: -457.202 where: short stacking energy: -174.527 Base-Backbone interact. energy: -5.055 local terms energy: -242.821139 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -54.938 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -799.671153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.671153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.471153 (E_RNA) where: Base-Base interactions energy: -438.514 where: short stacking energy: -182.488 Base-Backbone interact. energy: 0.114 local terms energy: -255.071194 where: bonds (distance) C4'-P energy: -55.019 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -59.315 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -48.304 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: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -664.347782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.347782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.147782 (E_RNA) where: Base-Base interactions energy: -373.110 where: short stacking energy: -154.237 Base-Backbone interact. energy: -0.016 local terms energy: -221.021479 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -60.204 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -35.764 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: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -772.707094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.707094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.907094 (E_RNA) where: Base-Base interactions energy: -426.760 where: short stacking energy: -193.979 Base-Backbone interact. energy: 1.211 local terms energy: -219.358252 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -538.953120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.953120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.553120 (E_RNA) where: Base-Base interactions energy: -271.445 where: short stacking energy: -125.881 Base-Backbone interact. energy: -0.721 local terms energy: -189.386285 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -660.926231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.926231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.726231 (E_RNA) where: Base-Base interactions energy: -352.711 where: short stacking energy: -135.431 Base-Backbone interact. energy: -0.425 local terms energy: -201.589970 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -638.027563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.027563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.627563 (E_RNA) where: Base-Base interactions energy: -343.707 where: short stacking energy: -129.816 Base-Backbone interact. energy: -2.177 local terms energy: -187.743029 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -466.749163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.749163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.349163 (E_RNA) where: Base-Base interactions energy: -246.075 where: short stacking energy: -101.128 Base-Backbone interact. energy: -0.485 local terms energy: -142.789559 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: 0.090 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1073.110194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.110194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.110194 (E_RNA) where: Base-Base interactions energy: -616.561 where: short stacking energy: -277.958 Base-Backbone interact. energy: -1.028 local terms energy: -311.521381 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -57.996 flat angles C4'-P-C4' energy: -68.183 flat angles P-C4'-P energy: -46.656 tors. eta vs tors. theta energy: -90.516 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -936.476192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.476192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.876192 (E_RNA) where: Base-Base interactions energy: -552.317 where: short stacking energy: -218.052 Base-Backbone interact. energy: 0.120 local terms energy: -254.679029 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -50.932 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: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -835.048991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.048991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.848991 (E_RNA) where: Base-Base interactions energy: -468.974 where: short stacking energy: -202.031 Base-Backbone interact. energy: -0.212 local terms energy: -250.662798 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -55.783 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: -115.200 (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: 16 Temperature: 1.050000 Total energy: -724.372163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.372163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.572163 (E_RNA) where: Base-Base interactions energy: -396.695 where: short stacking energy: -169.055 Base-Backbone interact. energy: -1.487 local terms energy: -243.390475 where: bonds (distance) C4'-P energy: -57.488 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -876.683322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.683322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.883322 (E_RNA) where: Base-Base interactions energy: -497.414 where: short stacking energy: -192.094 Base-Backbone interact. energy: 0.306 local terms energy: -242.775114 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -48.197 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: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -672.022259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.022259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.622259 (E_RNA) where: Base-Base interactions energy: -370.877 where: short stacking energy: -152.209 Base-Backbone interact. energy: -0.469 local terms energy: -223.275940 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -750.960709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.960709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.160709 (E_RNA) where: Base-Base interactions energy: -414.915 where: short stacking energy: -159.867 Base-Backbone interact. energy: 0.593 local terms energy: -208.839376 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -538.140717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.140717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.340717 (E_RNA) where: Base-Base interactions energy: -278.172 where: short stacking energy: -113.365 Base-Backbone interact. energy: 0.901 local terms energy: -178.069707 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -645.150137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.150137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.750137 (E_RNA) where: Base-Base interactions energy: -341.746 where: short stacking energy: -141.990 Base-Backbone interact. energy: -0.194 local terms energy: -198.810439 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -463.892384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.892384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.292384 (E_RNA) where: Base-Base interactions energy: -233.290 where: short stacking energy: -101.004 Base-Backbone interact. energy: 1.808 local terms energy: -156.810371 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -9.458 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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1096.981723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.981723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.781723 (E_RNA) where: Base-Base interactions energy: -640.000 where: short stacking energy: -296.973 Base-Backbone interact. energy: -0.913 local terms energy: -313.868733 where: bonds (distance) C4'-P energy: -59.523 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -59.150 flat angles P-C4'-P energy: -44.992 tors. eta vs tors. theta energy: -94.646 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -963.714657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.714657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.114657 (E_RNA) where: Base-Base interactions energy: -555.267 where: short stacking energy: -235.668 Base-Backbone interact. energy: -0.920 local terms energy: -277.927197 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -71.413 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -849.456802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.456802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.856802 (E_RNA) where: Base-Base interactions energy: -476.366 where: short stacking energy: -212.065 Base-Backbone interact. energy: -0.105 local terms energy: -261.385510 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -860.290134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.290134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.090134 (E_RNA) where: Base-Base interactions energy: -483.592 where: short stacking energy: -193.074 Base-Backbone interact. energy: 2.824 local terms energy: -237.321349 where: bonds (distance) C4'-P energy: -57.155 bonds (distance) P-C4' energy: -59.871 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -729.239663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.239663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.039663 (E_RNA) where: Base-Base interactions energy: -412.744 where: short stacking energy: -175.984 Base-Backbone interact. energy: -0.344 local terms energy: -236.951181 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -44.214 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: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -879.524945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.524945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.324945 (E_RNA) where: Base-Base interactions energy: -490.829 where: short stacking energy: -212.813 Base-Backbone interact. energy: -0.102 local terms energy: -246.393399 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -57.326 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -58.068 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -677.322452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.322452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.522452 (E_RNA) where: Base-Base interactions energy: -392.314 where: short stacking energy: -147.324 Base-Backbone interact. energy: 0.976 local terms energy: -212.183899 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -32.005 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: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -692.177380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.177380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.377380 (E_RNA) where: Base-Base interactions energy: -372.769 where: short stacking energy: -157.372 Base-Backbone interact. energy: -0.600 local terms energy: -200.007565 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -555.618624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.618624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.218624 (E_RNA) where: Base-Base interactions energy: -281.011 where: short stacking energy: -133.757 Base-Backbone interact. energy: -0.208 local terms energy: -187.999085 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -539.698622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.698622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.498622 (E_RNA) where: Base-Base interactions energy: -274.527 where: short stacking energy: -111.404 Base-Backbone interact. energy: -0.657 local terms energy: -158.314632 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -13.506 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: 18 Temperature: 0.900000 Total energy: -1085.991688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.991688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.791688 (E_RNA) where: Base-Base interactions energy: -639.930 where: short stacking energy: -296.393 Base-Backbone interact. energy: -0.487 local terms energy: -303.374138 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -66.004 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -90.362 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -966.854471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.854471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.054471 (E_RNA) where: Base-Base interactions energy: -560.021 where: short stacking energy: -223.389 Base-Backbone interact. energy: -1.255 local terms energy: -277.778504 where: bonds (distance) C4'-P energy: -55.743 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -56.513 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -63.637 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -877.634839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.634839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.234839 (E_RNA) where: Base-Base interactions energy: -508.437 where: short stacking energy: -211.204 Base-Backbone interact. energy: -0.805 local terms energy: -254.993338 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -853.054161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.054161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.654161 (E_RNA) where: Base-Base interactions energy: -467.293 where: short stacking energy: -199.646 Base-Backbone interact. energy: -0.072 local terms energy: -245.289261 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -56.552 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -55.137 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -913.563513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.563513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.163513 (E_RNA) where: Base-Base interactions energy: -514.325 where: short stacking energy: -221.711 Base-Backbone interact. energy: -0.458 local terms energy: -258.379671 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -64.735 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -66.829 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -659.020366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.020366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.620366 (E_RNA) where: Base-Base interactions energy: -347.171 where: short stacking energy: -168.762 Base-Backbone interact. energy: -2.989 local terms energy: -231.460563 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -53.071 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -740.219908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.219908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.419908 (E_RNA) where: Base-Base interactions energy: -379.780 where: short stacking energy: -143.352 Base-Backbone interact. energy: -2.047 local terms energy: -221.593822 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -42.868 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -621.124588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.124588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.924588 (E_RNA) where: Base-Base interactions energy: -353.866 where: short stacking energy: -144.441 Base-Backbone interact. energy: 0.016 local terms energy: -197.074334 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -623.930408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.930408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.130408 (E_RNA) where: Base-Base interactions energy: -328.848 where: short stacking energy: -129.508 Base-Backbone interact. energy: -1.163 local terms energy: -175.120107 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -508.460334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.460334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.860334 (E_RNA) where: Base-Base interactions energy: -250.336 where: short stacking energy: -104.392 Base-Backbone interact. energy: -0.657 local terms energy: -172.867913 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1104.098184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.098184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.898184 (E_RNA) where: Base-Base interactions energy: -649.264 where: short stacking energy: -276.771 Base-Backbone interact. energy: -0.836 local terms energy: -311.797540 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -64.071 flat angles P-C4'-P energy: -45.421 tors. eta vs tors. theta energy: -85.077 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -994.549948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.549948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.149948 (E_RNA) where: Base-Base interactions energy: -584.124 where: short stacking energy: -243.163 Base-Backbone interact. energy: -0.394 local terms energy: -278.631153 where: bonds (distance) C4'-P energy: -55.171 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -47.861 tors. eta vs tors. theta energy: -67.181 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: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -877.312056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.312056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.912056 (E_RNA) where: Base-Base interactions energy: -517.440 where: short stacking energy: -214.354 Base-Backbone interact. energy: -1.491 local terms energy: -244.981497 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -56.109 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -920.724243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.724243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.724243 (E_RNA) where: Base-Base interactions energy: -501.036 where: short stacking energy: -238.882 Base-Backbone interact. energy: -1.144 local terms energy: -274.544528 where: bonds (distance) C4'-P energy: -60.455 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -44.167 tors. eta vs tors. theta energy: -73.044 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -830.897895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.897895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.097895 (E_RNA) where: Base-Base interactions energy: -465.922 where: short stacking energy: -210.287 Base-Backbone interact. energy: -1.513 local terms energy: -235.663215 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -46.736 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: 19 Temperature: 1.150000 Total energy: -786.801755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.801755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.201755 (E_RNA) where: Base-Base interactions energy: -431.658 where: short stacking energy: -168.539 Base-Backbone interact. energy: -2.349 local terms energy: -214.195483 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -609.673454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.673454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.273454 (E_RNA) where: Base-Base interactions energy: -318.621 where: short stacking energy: -135.568 Base-Backbone interact. energy: 0.530 local terms energy: -214.181560 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -54.146 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -673.500636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.500636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.100636 (E_RNA) where: Base-Base interactions energy: -354.894 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.309 local terms energy: -204.896956 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -508.194370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.194370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.394370 (E_RNA) where: Base-Base interactions energy: -258.811 where: short stacking energy: -116.719 Base-Backbone interact. energy: 0.525 local terms energy: -176.108148 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -12.991 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -521.817589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.817589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.617589 (E_RNA) where: Base-Base interactions energy: -276.829 where: short stacking energy: -104.539 Base-Backbone interact. energy: 0.215 local terms energy: -166.003348 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -15.996 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1087.242871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.242871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.242871 (E_RNA) where: Base-Base interactions energy: -651.492 where: short stacking energy: -271.463 Base-Backbone interact. energy: -0.344 local terms energy: -291.406909 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -59.246 flat angles P-C4'-P energy: -48.294 tors. eta vs tors. theta energy: -81.721 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -984.025109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.025109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.025109 (E_RNA) where: Base-Base interactions energy: -571.443 where: short stacking energy: -237.552 Base-Backbone interact. energy: -1.334 local terms energy: -285.248170 where: bonds (distance) C4'-P energy: -56.849 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -49.471 tors. eta vs tors. theta energy: -67.987 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: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -973.987622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.987622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.787622 (E_RNA) where: Base-Base interactions energy: -533.199 where: short stacking energy: -230.524 Base-Backbone interact. energy: -1.601 local terms energy: -296.988066 where: bonds (distance) C4'-P energy: -63.298 bonds (distance) P-C4' energy: -62.240 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -41.404 tors. eta vs tors. theta energy: -77.650 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -874.989072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.989072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.389072 (E_RNA) where: Base-Base interactions energy: -517.686 where: short stacking energy: -217.027 Base-Backbone interact. energy: -0.124 local terms energy: -245.579801 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -60.586 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -845.568281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.568281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.168281 (E_RNA) where: Base-Base interactions energy: -461.048 where: short stacking energy: -199.357 Base-Backbone interact. energy: 0.782 local terms energy: -244.902186 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -65.837 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -817.794461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.794461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.794461 (E_RNA) where: Base-Base interactions energy: -444.688 where: short stacking energy: -194.236 Base-Backbone interact. energy: -0.081 local terms energy: -238.025196 where: bonds (distance) C4'-P energy: -54.791 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -706.397339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.397339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.997339 (E_RNA) where: Base-Base interactions energy: -358.704 where: short stacking energy: -157.781 Base-Backbone interact. energy: 0.845 local terms energy: -226.138042 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -607.607891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.607891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.607891 (E_RNA) where: Base-Base interactions energy: -322.350 where: short stacking energy: -129.431 Base-Backbone interact. energy: -0.086 local terms energy: -186.171909 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -17.749 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: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -522.829545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.829545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.229545 (E_RNA) where: Base-Base interactions energy: -270.945 where: short stacking energy: -129.022 Base-Backbone interact. energy: 1.347 local terms energy: -168.631245 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -14.980 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: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -492.349501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.349501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.549501 (E_RNA) where: Base-Base interactions energy: -244.659 where: short stacking energy: -92.294 Base-Backbone interact. energy: 0.689 local terms energy: -174.580153 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1092.774759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.774759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.774759 (E_RNA) where: Base-Base interactions energy: -623.123 where: short stacking energy: -266.010 Base-Backbone interact. energy: -1.084 local terms energy: -324.567687 where: bonds (distance) C4'-P energy: -61.626 bonds (distance) P-C4' energy: -63.355 flat angles C4'-P-C4' energy: -64.794 flat angles P-C4'-P energy: -46.029 tors. eta vs tors. theta energy: -88.764 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1030.240292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.240292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.840292 (E_RNA) where: Base-Base interactions energy: -595.457 where: short stacking energy: -279.924 Base-Backbone interact. energy: 0.658 local terms energy: -295.041246 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -56.927 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -86.111 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -961.812757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.812757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.412757 (E_RNA) where: Base-Base interactions energy: -553.009 where: short stacking energy: -234.504 Base-Backbone interact. energy: -3.071 local terms energy: -274.333226 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -55.668 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -63.636 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -875.631895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.631895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.831895 (E_RNA) where: Base-Base interactions energy: -517.992 where: short stacking energy: -237.667 Base-Backbone interact. energy: -1.335 local terms energy: -246.504167 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -888.755698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.755698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.555698 (E_RNA) where: Base-Base interactions energy: -496.463 where: short stacking energy: -190.796 Base-Backbone interact. energy: -0.811 local terms energy: -249.281702 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -55.932 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -892.040265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.040265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.040265 (E_RNA) where: Base-Base interactions energy: -515.195 where: short stacking energy: -195.181 Base-Backbone interact. energy: 2.229 local terms energy: -235.074181 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -65.240 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -698.280186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.280186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.880186 (E_RNA) where: Base-Base interactions energy: -374.067 where: short stacking energy: -175.731 Base-Backbone interact. energy: 1.197 local terms energy: -212.010530 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -681.600792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.600792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.400792 (E_RNA) where: Base-Base interactions energy: -372.657 where: short stacking energy: -171.760 Base-Backbone interact. energy: -2.567 local terms energy: -200.177253 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -540.553839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.553839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.353839 (E_RNA) where: Base-Base interactions energy: -261.592 where: short stacking energy: -109.269 Base-Backbone interact. energy: -1.331 local terms energy: -189.431556 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -525.906910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.906910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.506910 (E_RNA) where: Base-Base interactions energy: -241.735 where: short stacking energy: -104.439 Base-Backbone interact. energy: 2.451 local terms energy: -200.223177 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -14.867 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: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1072.472697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.472697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.472697 (E_RNA) where: Base-Base interactions energy: -630.199 where: short stacking energy: -264.716 Base-Backbone interact. energy: -1.115 local terms energy: -297.158676 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -57.176 flat angles C4'-P-C4' energy: -60.172 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -83.244 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1037.810185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.810185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.810185 (E_RNA) where: Base-Base interactions energy: -614.751 where: short stacking energy: -271.432 Base-Backbone interact. energy: -0.661 local terms energy: -278.398159 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -78.554 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -962.148567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.148567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.548567 (E_RNA) where: Base-Base interactions energy: -578.968 where: short stacking energy: -230.013 Base-Backbone interact. energy: -0.605 local terms energy: -252.975475 where: bonds (distance) C4'-P energy: -54.972 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -859.978486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.978486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.578486 (E_RNA) where: Base-Base interactions energy: -493.045 where: short stacking energy: -224.911 Base-Backbone interact. energy: -1.230 local terms energy: -252.303251 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -55.968 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -68.055 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -919.636881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.636881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.436881 (E_RNA) where: Base-Base interactions energy: -520.050 where: short stacking energy: -219.600 Base-Backbone interact. energy: -1.197 local terms energy: -256.190115 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -64.001 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -63.037 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -869.003679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.003679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.603679 (E_RNA) where: Base-Base interactions energy: -494.059 where: short stacking energy: -220.196 Base-Backbone interact. energy: 1.245 local terms energy: -244.789650 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -63.380 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -770.897235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.897235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.297235 (E_RNA) where: Base-Base interactions energy: -403.000 where: short stacking energy: -184.832 Base-Backbone interact. energy: -0.122 local terms energy: -238.175487 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -59.448 flat angles C4'-P-C4' energy: -60.000 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: -129.600 (S_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: -727.052999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.052999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252999 (E_RNA) where: Base-Base interactions energy: -377.066 where: short stacking energy: -148.243 Base-Backbone interact. energy: -1.873 local terms energy: -220.314592 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -37.160 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: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -552.484497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.484497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.484497 (E_RNA) where: Base-Base interactions energy: -287.149 where: short stacking energy: -134.761 Base-Backbone interact. energy: -0.630 local terms energy: -183.705396 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -530.429639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.429639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.229639 (E_RNA) where: Base-Base interactions energy: -267.361 where: short stacking energy: -119.883 Base-Backbone interact. energy: -0.998 local terms energy: -173.870838 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1082.260389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.260389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.260389 (E_RNA) where: Base-Base interactions energy: -630.635 where: short stacking energy: -278.262 Base-Backbone interact. energy: 0.323 local terms energy: -307.948426 where: bonds (distance) C4'-P energy: -60.480 bonds (distance) P-C4' energy: -61.211 flat angles C4'-P-C4' energy: -58.476 flat angles P-C4'-P energy: -46.012 tors. eta vs tors. theta energy: -81.769 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1021.008168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.008168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.008168 (E_RNA) where: Base-Base interactions energy: -583.491 where: short stacking energy: -263.773 Base-Backbone interact. energy: -1.166 local terms energy: -292.350953 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -63.096 flat angles P-C4'-P energy: -45.161 tors. eta vs tors. theta energy: -76.665 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -938.475649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.475649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.675649 (E_RNA) where: Base-Base interactions energy: -559.944 where: short stacking energy: -219.500 Base-Backbone interact. energy: -2.202 local terms energy: -248.529306 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -62.482 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: 23 Temperature: 1.050000 Total energy: -966.054934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.054934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.054934 (E_RNA) where: Base-Base interactions energy: -567.387 where: short stacking energy: -243.027 Base-Backbone interact. energy: -1.017 local terms energy: -253.651303 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -59.434 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -67.168 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -845.370404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.370404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.970404 (E_RNA) where: Base-Base interactions energy: -478.005 where: short stacking energy: -220.176 Base-Backbone interact. energy: -2.493 local terms energy: -251.472580 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -62.689 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -868.417963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.417963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.017963 (E_RNA) where: Base-Base interactions energy: -497.227 where: short stacking energy: -197.827 Base-Backbone interact. energy: -0.627 local terms energy: -230.163533 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -53.379 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -806.328409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.328409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.128409 (E_RNA) where: Base-Base interactions energy: -440.049 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.348 local terms energy: -223.731987 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -734.876737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.876737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.076737 (E_RNA) where: Base-Base interactions energy: -396.553 where: short stacking energy: -183.178 Base-Backbone interact. energy: 0.809 local terms energy: -220.333235 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -560.050485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.050485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.850485 (E_RNA) where: Base-Base interactions energy: -284.518 where: short stacking energy: -143.493 Base-Backbone interact. energy: 0.668 local terms energy: -197.000656 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -555.754107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.754107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.354107 (E_RNA) where: Base-Base interactions energy: -274.838 where: short stacking energy: -120.814 Base-Backbone interact. energy: -2.315 local terms energy: -192.201516 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -59.161 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -22.681 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: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1078.031022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.031022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.031022 (E_RNA) where: Base-Base interactions energy: -630.901 where: short stacking energy: -288.812 Base-Backbone interact. energy: -0.281 local terms energy: -302.849034 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -60.997 flat angles C4'-P-C4' energy: -60.106 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -89.421 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1028.512355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.512355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.312355 (E_RNA) where: Base-Base interactions energy: -589.639 where: short stacking energy: -267.409 Base-Backbone interact. energy: 0.618 local terms energy: -297.290714 where: bonds (distance) C4'-P energy: -62.519 bonds (distance) P-C4' energy: -62.054 flat angles C4'-P-C4' energy: -62.985 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -77.045 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -950.195667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.195667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.995667 (E_RNA) where: Base-Base interactions energy: -548.034 where: short stacking energy: -232.109 Base-Backbone interact. energy: -0.236 local terms energy: -259.725485 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -60.142 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -64.852 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -931.933463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.933463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.333463 (E_RNA) where: Base-Base interactions energy: -538.674 where: short stacking energy: -227.631 Base-Backbone interact. energy: -1.155 local terms energy: -262.504095 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -64.227 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -892.795058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.795058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.195058 (E_RNA) where: Base-Base interactions energy: -496.806 where: short stacking energy: -194.255 Base-Backbone interact. energy: 2.053 local terms energy: -259.442111 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -61.265 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -60.594 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -822.398896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.398896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.998896 (E_RNA) where: Base-Base interactions energy: -451.527 where: short stacking energy: -198.764 Base-Backbone interact. energy: -0.889 local terms energy: -256.583305 where: bonds (distance) C4'-P energy: -55.024 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -785.155233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.155233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.755233 (E_RNA) where: Base-Base interactions energy: -454.264 where: short stacking energy: -186.510 Base-Backbone interact. energy: 0.148 local terms energy: -190.639998 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -777.340951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.340951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.540951 (E_RNA) where: Base-Base interactions energy: -437.346 where: short stacking energy: -179.958 Base-Backbone interact. energy: -1.333 local terms energy: -201.861816 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -553.692183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.692183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.092183 (E_RNA) where: Base-Base interactions energy: -287.744 where: short stacking energy: -125.773 Base-Backbone interact. energy: -0.419 local terms energy: -180.929521 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -24.612 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: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -543.997282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.997282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.197282 (E_RNA) where: Base-Base interactions energy: -258.761 where: short stacking energy: -122.443 Base-Backbone interact. energy: -0.628 local terms energy: -201.808698 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -26.140 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: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1082.740846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.740846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.140846 (E_RNA) where: Base-Base interactions energy: -628.611 where: short stacking energy: -301.036 Base-Backbone interact. energy: -0.972 local terms energy: -314.558159 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -59.982 flat angles C4'-P-C4' energy: -67.457 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -93.004 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1054.940183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.940183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.940183 (E_RNA) where: Base-Base interactions energy: -610.237 where: short stacking energy: -269.095 Base-Backbone interact. energy: -0.505 local terms energy: -300.198492 where: bonds (distance) C4'-P energy: -61.551 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -66.365 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -82.158 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -957.304136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.304136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.904136 (E_RNA) where: Base-Base interactions energy: -537.731 where: short stacking energy: -240.127 Base-Backbone interact. energy: -0.257 local terms energy: -278.915643 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -62.856 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -70.448 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -925.877896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.877896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.477896 (E_RNA) where: Base-Base interactions energy: -542.193 where: short stacking energy: -208.592 Base-Backbone interact. energy: -3.625 local terms energy: -248.659643 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -65.924 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: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -903.559406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.559406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.359406 (E_RNA) where: Base-Base interactions energy: -502.763 where: short stacking energy: -222.042 Base-Backbone interact. energy: -0.561 local terms energy: -258.035482 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -65.484 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -65.371 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -886.565115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.565115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.365115 (E_RNA) where: Base-Base interactions energy: -494.984 where: short stacking energy: -205.258 Base-Backbone interact. energy: -0.051 local terms energy: -249.330285 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -64.286 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -761.308412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.308412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.908412 (E_RNA) where: Base-Base interactions energy: -419.702 where: short stacking energy: -163.115 Base-Backbone interact. energy: -1.159 local terms energy: -227.048025 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -803.570325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.570325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.170325 (E_RNA) where: Base-Base interactions energy: -433.058 where: short stacking energy: -173.993 Base-Backbone interact. energy: -1.866 local terms energy: -228.246303 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -61.173 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -563.842524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.842524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.442524 (E_RNA) where: Base-Base interactions energy: -294.866 where: short stacking energy: -127.651 Base-Backbone interact. energy: 1.679 local terms energy: -184.255194 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -525.710280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.710280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.110280 (E_RNA) where: Base-Base interactions energy: -263.293 where: short stacking energy: -117.434 Base-Backbone interact. energy: 2.210 local terms energy: -180.027615 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -7.884 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: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1088.079295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.079295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.879295 (E_RNA) where: Base-Base interactions energy: -642.729 where: short stacking energy: -292.873 Base-Backbone interact. energy: 0.192 local terms energy: -303.342357 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -65.874 flat angles P-C4'-P energy: -45.764 tors. eta vs tors. theta energy: -90.501 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1030.729417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.729417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.729417 (E_RNA) where: Base-Base interactions energy: -588.396 where: short stacking energy: -264.223 Base-Backbone interact. energy: 0.622 local terms energy: -298.955872 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -60.869 flat angles C4'-P-C4' energy: -60.469 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -80.557 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -954.066650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.066650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.066650 (E_RNA) where: Base-Base interactions energy: -569.106 where: short stacking energy: -232.878 Base-Backbone interact. energy: -2.287 local terms energy: -256.673585 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -66.627 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -926.234125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.234125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.834125 (E_RNA) where: Base-Base interactions energy: -514.560 where: short stacking energy: -218.683 Base-Backbone interact. energy: 0.841 local terms energy: -272.115812 where: bonds (distance) C4'-P energy: -56.518 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -55.193 flat angles P-C4'-P energy: -46.355 tors. eta vs tors. theta energy: -60.514 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -938.177520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.177520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.777520 (E_RNA) where: Base-Base interactions energy: -521.925 where: short stacking energy: -227.890 Base-Backbone interact. energy: -1.005 local terms energy: -274.848112 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -66.938 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -892.334647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.334647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.934647 (E_RNA) where: Base-Base interactions energy: -505.828 where: short stacking energy: -208.680 Base-Backbone interact. energy: -0.838 local terms energy: -245.269159 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -61.923 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -761.604619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.604619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.004619 (E_RNA) where: Base-Base interactions energy: -445.137 where: short stacking energy: -177.589 Base-Backbone interact. energy: 0.877 local terms energy: -205.744566 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -799.507847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.507847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.307847 (E_RNA) where: Base-Base interactions energy: -438.434 where: short stacking energy: -188.714 Base-Backbone interact. energy: -0.263 local terms energy: -227.610419 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -61.826 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -46.242 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: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -610.870547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.870547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.470547 (E_RNA) where: Base-Base interactions energy: -313.929 where: short stacking energy: -132.166 Base-Backbone interact. energy: -0.812 local terms energy: -191.730088 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -29.272 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: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -498.925754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.925754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.525754 (E_RNA) where: Base-Base interactions energy: -263.763 where: short stacking energy: -119.925 Base-Backbone interact. energy: -1.663 local terms energy: -156.099643 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1100.142646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.142646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.742646 (E_RNA) where: Base-Base interactions energy: -645.296 where: short stacking energy: -290.268 Base-Backbone interact. energy: -0.816 local terms energy: -313.630012 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -56.655 flat angles C4'-P-C4' energy: -66.656 flat angles P-C4'-P energy: -48.558 tors. eta vs tors. theta energy: -92.577 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1028.652276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.652276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.452276 (E_RNA) where: Base-Base interactions energy: -595.017 where: short stacking energy: -277.880 Base-Backbone interact. energy: -0.890 local terms energy: -290.545123 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -64.325 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -78.894 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -966.892115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.892115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.092115 (E_RNA) where: Base-Base interactions energy: -569.174 where: short stacking energy: -237.517 Base-Backbone interact. energy: -1.453 local terms energy: -268.465733 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -63.146 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: 27 Temperature: 1.050000 Total energy: -987.144747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.144747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.144747 (E_RNA) where: Base-Base interactions energy: -560.489 where: short stacking energy: -245.013 Base-Backbone interact. energy: -0.648 local terms energy: -282.008458 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -60.122 flat angles P-C4'-P energy: -47.586 tors. eta vs tors. theta energy: -74.014 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -926.119524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.119524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.719524 (E_RNA) where: Base-Base interactions energy: -547.124 where: short stacking energy: -218.298 Base-Backbone interact. energy: -0.803 local terms energy: -237.792391 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -64.440 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -899.400469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.400469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.800469 (E_RNA) where: Base-Base interactions energy: -502.078 where: short stacking energy: -208.651 Base-Backbone interact. energy: -3.222 local terms energy: -255.500781 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -43.654 tors. eta vs tors. theta energy: -61.239 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -790.991139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.991139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.191139 (E_RNA) where: Base-Base interactions energy: -466.467 where: short stacking energy: -193.264 Base-Backbone interact. energy: 1.856 local terms energy: -216.580784 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -806.556430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.556430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.556430 (E_RNA) where: Base-Base interactions energy: -447.483 where: short stacking energy: -180.811 Base-Backbone interact. energy: -1.079 local terms energy: -213.994859 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -636.695039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.695039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.295039 (E_RNA) where: Base-Base interactions energy: -330.490 where: short stacking energy: -145.667 Base-Backbone interact. energy: -0.497 local terms energy: -201.308789 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -22.767 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: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -519.252722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.252722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.252722 (E_RNA) where: Base-Base interactions energy: -269.089 where: short stacking energy: -104.622 Base-Backbone interact. energy: 0.475 local terms energy: -169.638970 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -10.445 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1103.704118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.704118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.504118 (E_RNA) where: Base-Base interactions energy: -646.591 where: short stacking energy: -292.659 Base-Backbone interact. energy: 0.394 local terms energy: -315.307645 where: bonds (distance) C4'-P energy: -61.216 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -64.011 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -94.111 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1012.943413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.943413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.943413 (E_RNA) where: Base-Base interactions energy: -575.849 where: short stacking energy: -251.957 Base-Backbone interact. energy: -0.497 local terms energy: -292.597236 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -60.906 flat angles C4'-P-C4' energy: -63.123 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -80.918 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1041.206915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.206915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.006915 (E_RNA) where: Base-Base interactions energy: -600.880 where: short stacking energy: -261.761 Base-Backbone interact. energy: 0.916 local terms energy: -299.042285 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -58.286 flat angles C4'-P-C4' energy: -66.586 flat angles P-C4'-P energy: -45.909 tors. eta vs tors. theta energy: -77.222 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -935.496208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.496208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.696208 (E_RNA) where: Base-Base interactions energy: -549.932 where: short stacking energy: -217.619 Base-Backbone interact. energy: -2.015 local terms energy: -255.748468 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -61.292 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -58.965 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -899.692022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.692022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.492022 (E_RNA) where: Base-Base interactions energy: -491.925 where: short stacking energy: -212.252 Base-Backbone interact. energy: 1.064 local terms energy: -266.630806 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -56.958 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -870.874743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.874743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.074743 (E_RNA) where: Base-Base interactions energy: -496.620 where: short stacking energy: -211.220 Base-Backbone interact. energy: 2.665 local terms energy: -240.119837 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -54.341 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: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -811.461048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.461048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.061048 (E_RNA) where: Base-Base interactions energy: -447.142 where: short stacking energy: -193.828 Base-Backbone interact. energy: 0.526 local terms energy: -224.445626 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -744.979204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.979204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.779204 (E_RNA) where: Base-Base interactions energy: -431.756 where: short stacking energy: -186.280 Base-Backbone interact. energy: 1.571 local terms energy: -208.594202 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -643.468344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.468344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.268344 (E_RNA) where: Base-Base interactions energy: -330.375 where: short stacking energy: -136.286 Base-Backbone interact. energy: 0.821 local terms energy: -207.714893 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -484.045579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.045579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.445579 (E_RNA) where: Base-Base interactions energy: -232.507 where: short stacking energy: -102.295 Base-Backbone interact. energy: -2.177 local terms energy: -173.761448 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -12.374 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: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1103.857109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.857109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.457109 (E_RNA) where: Base-Base interactions energy: -647.225 where: short stacking energy: -303.354 Base-Backbone interact. energy: -0.196 local terms energy: -316.036382 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -55.299 flat angles C4'-P-C4' energy: -70.363 flat angles P-C4'-P energy: -45.503 tors. eta vs tors. theta energy: -92.794 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1058.484608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.484608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.284608 (E_RNA) where: Base-Base interactions energy: -601.517 where: short stacking energy: -265.107 Base-Backbone interact. energy: 0.070 local terms energy: -314.837954 where: bonds (distance) C4'-P energy: -64.493 bonds (distance) P-C4' energy: -56.507 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -44.531 tors. eta vs tors. theta energy: -85.363 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -992.891752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.891752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.291752 (E_RNA) where: Base-Base interactions energy: -586.709 where: short stacking energy: -256.408 Base-Backbone interact. energy: 1.210 local terms energy: -268.793091 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -78.454 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -900.310102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.310102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.110102 (E_RNA) where: Base-Base interactions energy: -495.307 where: short stacking energy: -197.582 Base-Backbone interact. energy: -0.956 local terms energy: -261.847212 where: bonds (distance) C4'-P energy: -59.584 bonds (distance) P-C4' energy: -61.682 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -57.661 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -921.384444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.384444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.984444 (E_RNA) where: Base-Base interactions energy: -534.932 where: short stacking energy: -215.831 Base-Backbone interact. energy: -1.596 local terms energy: -253.456974 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -878.553663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.553663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.353663 (E_RNA) where: Base-Base interactions energy: -497.219 where: short stacking energy: -195.693 Base-Backbone interact. energy: 2.547 local terms energy: -241.681301 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -61.734 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -820.826021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.826021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.626021 (E_RNA) where: Base-Base interactions energy: -459.569 where: short stacking energy: -194.824 Base-Backbone interact. energy: -2.157 local terms energy: -216.900472 where: bonds (distance) C4'-P energy: -58.793 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -766.732639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.732639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.932639 (E_RNA) where: Base-Base interactions energy: -428.870 where: short stacking energy: -169.759 Base-Backbone interact. energy: 0.255 local terms energy: -228.318224 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -40.596 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: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -636.609245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.609245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.609245 (E_RNA) where: Base-Base interactions energy: -325.024 where: short stacking energy: -140.828 Base-Backbone interact. energy: 0.595 local terms energy: -204.179844 where: bonds (distance) C4'-P energy: -50.848 bonds (distance) P-C4' energy: -63.173 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -15.680 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: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -491.368566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.368566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.768566 (E_RNA) where: Base-Base interactions energy: -228.390 where: short stacking energy: -101.937 Base-Backbone interact. energy: -0.804 local terms energy: -177.574963 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -16.098 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: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1098.897101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.897101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.897101 (E_RNA) where: Base-Base interactions energy: -634.417 where: short stacking energy: -282.152 Base-Backbone interact. energy: -1.033 local terms energy: -319.446890 where: bonds (distance) C4'-P energy: -56.045 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -70.132 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -93.968 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1054.138250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.138250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.138250 (E_RNA) where: Base-Base interactions energy: -614.453 where: short stacking energy: -270.514 Base-Backbone interact. energy: -1.712 local terms energy: -293.972437 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -65.665 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -83.848 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1006.044595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.044595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.044595 (E_RNA) where: Base-Base interactions energy: -580.006 where: short stacking energy: -249.244 Base-Backbone interact. energy: -1.547 local terms energy: -280.491964 where: bonds (distance) C4'-P energy: -52.645 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -42.940 tors. eta vs tors. theta energy: -75.992 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -942.774288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.774288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.774288 (E_RNA) where: Base-Base interactions energy: -534.148 where: short stacking energy: -220.579 Base-Backbone interact. energy: -1.217 local terms energy: -263.409543 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -65.548 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -916.645365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.645365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.845365 (E_RNA) where: Base-Base interactions energy: -536.354 where: short stacking energy: -218.015 Base-Backbone interact. energy: -1.158 local terms energy: -242.332899 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -60.551 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -56.947 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: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -894.639601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.639601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.439601 (E_RNA) where: Base-Base interactions energy: -508.562 where: short stacking energy: -213.015 Base-Backbone interact. energy: -2.254 local terms energy: -241.623472 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -58.792 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -799.534413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.534413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.334413 (E_RNA) where: Base-Base interactions energy: -447.997 where: short stacking energy: -185.224 Base-Backbone interact. energy: 0.553 local terms energy: -209.890632 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -756.772917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.772917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.172917 (E_RNA) where: Base-Base interactions energy: -412.236 where: short stacking energy: -173.437 Base-Backbone interact. energy: -1.065 local terms energy: -231.871931 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -54.023 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -649.422961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.422961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.222961 (E_RNA) where: Base-Base interactions energy: -348.282 where: short stacking energy: -154.257 Base-Backbone interact. energy: -0.456 local terms energy: -194.484523 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -521.454706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.454706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.654706 (E_RNA) where: Base-Base interactions energy: -262.740 where: short stacking energy: -128.323 Base-Backbone interact. energy: -0.879 local terms energy: -175.035914 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -31.105 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: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1089.251613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.251613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.251613 (E_RNA) where: Base-Base interactions energy: -636.517 where: short stacking energy: -292.958 Base-Backbone interact. energy: -0.538 local terms energy: -308.196525 where: bonds (distance) C4'-P energy: -55.644 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -66.454 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -94.324 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1041.201678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.201678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.001678 (E_RNA) where: Base-Base interactions energy: -596.819 where: short stacking energy: -256.383 Base-Backbone interact. energy: -1.057 local terms energy: -301.125289 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -61.606 flat angles C4'-P-C4' energy: -64.040 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -81.566 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1014.896286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.896286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.496286 (E_RNA) where: Base-Base interactions energy: -599.541 where: short stacking energy: -254.268 Base-Backbone interact. energy: -2.795 local terms energy: -272.160895 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -70.025 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -940.933032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.933032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.733032 (E_RNA) where: Base-Base interactions energy: -538.787 where: short stacking energy: -228.973 Base-Backbone interact. energy: 0.466 local terms energy: -260.411847 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -63.540 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -937.222481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.222481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.022481 (E_RNA) where: Base-Base interactions energy: -543.461 where: short stacking energy: -226.082 Base-Backbone interact. energy: -0.944 local terms energy: -259.617271 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -69.189 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -934.990919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.990919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.990919 (E_RNA) where: Base-Base interactions energy: -527.138 where: short stacking energy: -234.762 Base-Backbone interact. energy: -0.008 local terms energy: -263.845124 where: bonds (distance) C4'-P energy: -53.767 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -76.639 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -787.673513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.673513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.273513 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -167.015 Base-Backbone interact. energy: 0.574 local terms energy: -231.508563 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -726.706243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.706243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.106243 (E_RNA) where: Base-Base interactions energy: -394.190 where: short stacking energy: -150.830 Base-Backbone interact. energy: -1.125 local terms energy: -219.791425 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -29.496 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -628.285517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.285517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.285517 (E_RNA) where: Base-Base interactions energy: -316.401 where: short stacking energy: -138.340 Base-Backbone interact. energy: -0.667 local terms energy: -203.217752 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -41.023 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: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -548.839403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.839403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.239403 (E_RNA) where: Base-Base interactions energy: -282.860 where: short stacking energy: -104.711 Base-Backbone interact. energy: -2.183 local terms energy: -170.196164 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -16.161 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: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1051.488266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.488266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.488266 (E_RNA) where: Base-Base interactions energy: -601.922 where: short stacking energy: -263.034 Base-Backbone interact. energy: -0.263 local terms energy: -305.303100 where: bonds (distance) C4'-P energy: -57.867 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -61.260 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -82.694 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1065.182389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.182389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.982389 (E_RNA) where: Base-Base interactions energy: -627.167 where: short stacking energy: -277.383 Base-Backbone interact. energy: -1.257 local terms energy: -294.558960 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -58.811 flat angles C4'-P-C4' energy: -67.584 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -82.635 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1006.436280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.436280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.436280 (E_RNA) where: Base-Base interactions energy: -577.401 where: short stacking energy: -250.224 Base-Backbone interact. energy: -0.572 local terms energy: -284.463111 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -53.300 flat angles C4'-P-C4' energy: -63.141 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -73.472 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -961.339617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.339617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.139617 (E_RNA) where: Base-Base interactions energy: -545.852 where: short stacking energy: -233.391 Base-Backbone interact. energy: -1.046 local terms energy: -272.241144 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -64.270 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -69.158 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -919.962325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.962325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.762325 (E_RNA) where: Base-Base interactions energy: -523.469 where: short stacking energy: -226.433 Base-Backbone interact. energy: -0.021 local terms energy: -254.272686 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -66.409 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -889.782279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.782279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.582279 (E_RNA) where: Base-Base interactions energy: -511.897 where: short stacking energy: -212.749 Base-Backbone interact. energy: 0.719 local terms energy: -245.404277 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -55.918 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: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -776.085405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.085405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.485405 (E_RNA) where: Base-Base interactions energy: -434.595 where: short stacking energy: -174.871 Base-Backbone interact. energy: 2.219 local terms energy: -205.109288 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -759.789837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.789837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.989837 (E_RNA) where: Base-Base interactions energy: -436.591 where: short stacking energy: -176.941 Base-Backbone interact. energy: 3.699 local terms energy: -208.097114 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -727.861130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.861130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.661130 (E_RNA) where: Base-Base interactions energy: -398.615 where: short stacking energy: -162.101 Base-Backbone interact. energy: -1.032 local terms energy: -195.013843 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -653.769736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.769736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.369736 (E_RNA) where: Base-Base interactions energy: -329.100 where: short stacking energy: -126.940 Base-Backbone interact. energy: 0.383 local terms energy: -202.652823 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1036.522511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.522511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.322511 (E_RNA) where: Base-Base interactions energy: -600.342 where: short stacking energy: -266.148 Base-Backbone interact. energy: -0.330 local terms energy: -293.650417 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -59.443 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -83.684 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1062.293479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.293479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.293479 (E_RNA) where: Base-Base interactions energy: -624.881 where: short stacking energy: -265.488 Base-Backbone interact. energy: -0.496 local terms energy: -292.916366 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -62.793 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -79.677 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1008.041236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.041236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.041236 (E_RNA) where: Base-Base interactions energy: -582.345 where: short stacking energy: -247.599 Base-Backbone interact. energy: 0.172 local terms energy: -281.867866 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -55.489 flat angles C4'-P-C4' energy: -65.775 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -75.052 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -954.028624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.028624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.228624 (E_RNA) where: Base-Base interactions energy: -550.564 where: short stacking energy: -246.109 Base-Backbone interact. energy: -1.638 local terms energy: -265.026384 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -64.364 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -67.933 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: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -874.346002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.346002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.546002 (E_RNA) where: Base-Base interactions energy: -483.362 where: short stacking energy: -214.713 Base-Backbone interact. energy: 3.349 local terms energy: -257.533378 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -60.738 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -64.538 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -886.911368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.911368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.111368 (E_RNA) where: Base-Base interactions energy: -519.224 where: short stacking energy: -187.291 Base-Backbone interact. energy: -1.049 local terms energy: -229.838746 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -51.674 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: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -803.705861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.705861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.505861 (E_RNA) where: Base-Base interactions energy: -437.605 where: short stacking energy: -184.773 Base-Backbone interact. energy: -0.196 local terms energy: -223.704360 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -752.634889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.634889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.234889 (E_RNA) where: Base-Base interactions energy: -406.861 where: short stacking energy: -173.512 Base-Backbone interact. energy: -0.574 local terms energy: -222.800377 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -728.469372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.469372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.869372 (E_RNA) where: Base-Base interactions energy: -393.038 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.508 local terms energy: -196.323470 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -28.234 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -727.551345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.551345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.551345 (E_RNA) where: Base-Base interactions energy: -378.962 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.991 local terms energy: -212.598130 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1085.960018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.960018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.960018 (E_RNA) where: Base-Base interactions energy: -632.929 where: short stacking energy: -276.303 Base-Backbone interact. energy: 0.194 local terms energy: -309.224729 where: bonds (distance) C4'-P energy: -58.370 bonds (distance) P-C4' energy: -62.070 flat angles C4'-P-C4' energy: -63.433 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -89.624 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1020.206477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.206477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.206477 (E_RNA) where: Base-Base interactions energy: -575.496 where: short stacking energy: -270.795 Base-Backbone interact. energy: -1.177 local terms energy: -299.533373 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -58.652 flat angles C4'-P-C4' energy: -63.686 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -88.914 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1006.178670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.178670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.178670 (E_RNA) where: Base-Base interactions energy: -577.493 where: short stacking energy: -257.038 Base-Backbone interact. energy: 0.651 local terms energy: -285.336229 where: bonds (distance) C4'-P energy: -53.061 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -60.174 flat angles P-C4'-P energy: -44.576 tors. eta vs tors. theta energy: -73.375 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -999.886295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.886295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.486295 (E_RNA) where: Base-Base interactions energy: -578.034 where: short stacking energy: -258.812 Base-Backbone interact. energy: -1.121 local terms energy: -280.332009 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -82.866 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -917.211583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.211583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.011583 (E_RNA) where: Base-Base interactions energy: -542.018 where: short stacking energy: -237.321 Base-Backbone interact. energy: -1.097 local terms energy: -240.896864 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -60.351 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: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -856.405262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.405262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.205262 (E_RNA) where: Base-Base interactions energy: -477.127 where: short stacking energy: -222.510 Base-Backbone interact. energy: -1.960 local terms energy: -235.118481 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -61.828 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -822.747831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.747831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.747831 (E_RNA) where: Base-Base interactions energy: -443.201 where: short stacking energy: -186.023 Base-Backbone interact. energy: -0.567 local terms energy: -234.979541 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -774.698966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.698966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.098966 (E_RNA) where: Base-Base interactions energy: -441.897 where: short stacking energy: -185.758 Base-Backbone interact. energy: 3.277 local terms energy: -215.479241 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -54.034 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -728.367099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.367099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.767099 (E_RNA) where: Base-Base interactions energy: -386.748 where: short stacking energy: -164.337 Base-Backbone interact. energy: 0.943 local terms energy: -203.962737 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -697.257379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.257379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.857379 (E_RNA) where: Base-Base interactions energy: -369.243 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.372 local terms energy: -196.242540 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -40.018 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: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1074.013345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.013345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.013345 (E_RNA) where: Base-Base interactions energy: -615.318 where: short stacking energy: -286.151 Base-Backbone interact. energy: 0.201 local terms energy: -314.896548 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -65.512 flat angles P-C4'-P energy: -47.957 tors. eta vs tors. theta energy: -88.235 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1031.048724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.048724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.048724 (E_RNA) where: Base-Base interactions energy: -593.816 where: short stacking energy: -266.727 Base-Backbone interact. energy: 0.177 local terms energy: -293.409522 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -64.759 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -80.963 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1007.386708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.386708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.386708 (E_RNA) where: Base-Base interactions energy: -573.257 where: short stacking energy: -257.510 Base-Backbone interact. energy: -0.229 local terms energy: -289.900415 where: bonds (distance) C4'-P energy: -52.534 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -61.574 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -82.195 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -995.261078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.261078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.861078 (E_RNA) where: Base-Base interactions energy: -580.279 where: short stacking energy: -254.856 Base-Backbone interact. energy: -0.441 local terms energy: -274.141940 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -54.453 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -76.248 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -927.839152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.839152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.839152 (E_RNA) where: Base-Base interactions energy: -531.546 where: short stacking energy: -218.019 Base-Backbone interact. energy: 0.291 local terms energy: -261.583434 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -60.959 flat angles P-C4'-P energy: -46.773 tors. eta vs tors. theta energy: -54.970 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: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -828.520885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.520885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.520885 (E_RNA) where: Base-Base interactions energy: -464.514 where: short stacking energy: -195.372 Base-Backbone interact. energy: 0.301 local terms energy: -229.307464 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -56.727 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -825.044542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.044542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.644542 (E_RNA) where: Base-Base interactions energy: -451.009 where: short stacking energy: -188.956 Base-Backbone interact. energy: 1.115 local terms energy: -234.750392 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -56.960 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -741.000856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.000856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.600856 (E_RNA) where: Base-Base interactions energy: -379.677 where: short stacking energy: -153.567 Base-Backbone interact. energy: -1.153 local terms energy: -237.771197 where: bonds (distance) C4'-P energy: -56.976 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -731.870075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.870075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.270075 (E_RNA) where: Base-Base interactions energy: -390.842 where: short stacking energy: -149.123 Base-Backbone interact. energy: -0.119 local terms energy: -202.308765 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -690.272214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.272214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.072214 (E_RNA) where: Base-Base interactions energy: -353.659 where: short stacking energy: -132.107 Base-Backbone interact. energy: -0.672 local terms energy: -202.740727 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -51.313 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1077.194942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.194942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.194942 (E_RNA) where: Base-Base interactions energy: -632.083 where: short stacking energy: -283.457 Base-Backbone interact. energy: -0.065 local terms energy: -301.046448 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -63.694 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -95.979 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1047.839405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.839405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.839405 (E_RNA) where: Base-Base interactions energy: -587.257 where: short stacking energy: -267.816 Base-Backbone interact. energy: 0.269 local terms energy: -316.851941 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -60.422 flat angles C4'-P-C4' energy: -68.223 flat angles P-C4'-P energy: -50.126 tors. eta vs tors. theta energy: -82.273 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1008.479164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.479164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.479164 (E_RNA) where: Base-Base interactions energy: -577.097 where: short stacking energy: -264.876 Base-Backbone interact. energy: -0.735 local terms energy: -286.647200 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -65.903 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -83.754 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1013.229289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.229289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.029289 (E_RNA) where: Base-Base interactions energy: -589.465 where: short stacking energy: -270.290 Base-Backbone interact. energy: -0.072 local terms energy: -281.492171 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -62.334 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -85.397 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -909.887067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.887067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.287067 (E_RNA) where: Base-Base interactions energy: -515.339 where: short stacking energy: -201.365 Base-Backbone interact. energy: 2.304 local terms energy: -258.252734 where: bonds (distance) C4'-P energy: -56.657 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -63.960 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -60.499 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -855.102544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.102544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.502544 (E_RNA) where: Base-Base interactions energy: -463.916 where: short stacking energy: -192.471 Base-Backbone interact. energy: 3.550 local terms energy: -256.136579 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -45.329 tors. eta vs tors. theta energy: -54.625 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -814.295197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.295197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.095197 (E_RNA) where: Base-Base interactions energy: -417.118 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.515 local terms energy: -254.462214 where: bonds (distance) C4'-P energy: -57.715 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -65.098 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -705.745127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.745127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.345127 (E_RNA) where: Base-Base interactions energy: -378.428 where: short stacking energy: -154.256 Base-Backbone interact. energy: 0.096 local terms energy: -205.013055 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -746.393026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.393026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.193026 (E_RNA) where: Base-Base interactions energy: -405.192 where: short stacking energy: -168.623 Base-Backbone interact. energy: 5.598 local terms energy: -204.599117 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -710.578643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.578643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.978643 (E_RNA) where: Base-Base interactions energy: -372.757 where: short stacking energy: -156.021 Base-Backbone interact. energy: -1.270 local terms energy: -206.951798 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1086.186922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.186922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.986922 (E_RNA) where: Base-Base interactions energy: -620.736 where: short stacking energy: -289.848 Base-Backbone interact. energy: 0.275 local terms energy: -323.525776 where: bonds (distance) C4'-P energy: -62.413 bonds (distance) P-C4' energy: -57.104 flat angles C4'-P-C4' energy: -62.921 flat angles P-C4'-P energy: -48.840 tors. eta vs tors. theta energy: -92.248 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1050.735159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.735159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.535159 (E_RNA) where: Base-Base interactions energy: -603.626 where: short stacking energy: -270.969 Base-Backbone interact. energy: -0.173 local terms energy: -304.736214 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -63.760 flat angles P-C4'-P energy: -44.100 tors. eta vs tors. theta energy: -90.182 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1005.519855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.519855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.119855 (E_RNA) where: Base-Base interactions energy: -567.018 where: short stacking energy: -244.322 Base-Backbone interact. energy: -0.968 local terms energy: -297.133777 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -64.626 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -83.659 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1011.016106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.016106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.216106 (E_RNA) where: Base-Base interactions energy: -596.382 where: short stacking energy: -248.139 Base-Backbone interact. energy: 1.492 local terms energy: -279.325757 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -76.002 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: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -898.652724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.652724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.652724 (E_RNA) where: Base-Base interactions energy: -517.816 where: short stacking energy: -212.793 Base-Backbone interact. energy: -0.449 local terms energy: -245.387416 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -56.616 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -61.527 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: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -883.100405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.100405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.900405 (E_RNA) where: Base-Base interactions energy: -496.878 where: short stacking energy: -217.396 Base-Backbone interact. energy: 0.153 local terms energy: -244.175625 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -63.244 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -853.850713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.850713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.450713 (E_RNA) where: Base-Base interactions energy: -480.108 where: short stacking energy: -198.005 Base-Backbone interact. energy: -1.452 local terms energy: -231.890136 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -60.612 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -800.093344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.093344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.093345 (E_RNA) where: Base-Base interactions energy: -442.503 where: short stacking energy: -173.365 Base-Backbone interact. energy: 2.850 local terms energy: -216.439681 where: bonds (distance) C4'-P energy: -54.991 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -694.106663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.106663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.506663 (E_RNA) where: Base-Base interactions energy: -368.083 where: short stacking energy: -147.346 Base-Backbone interact. energy: -1.070 local terms energy: -204.353997 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -717.113544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.113544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.913544 (E_RNA) where: Base-Base interactions energy: -385.299 where: short stacking energy: -156.413 Base-Backbone interact. energy: 4.323 local terms energy: -202.937077 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1073.228788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.228788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.228788 (E_RNA) where: Base-Base interactions energy: -610.734 where: short stacking energy: -291.783 Base-Backbone interact. energy: -0.942 local terms energy: -317.552815 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -58.660 flat angles C4'-P-C4' energy: -63.983 flat angles P-C4'-P energy: -46.159 tors. eta vs tors. theta energy: -87.970 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1046.703063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.703063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.703063 (E_RNA) where: Base-Base interactions energy: -600.100 where: short stacking energy: -280.297 Base-Backbone interact. energy: -0.323 local terms energy: -302.279457 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -57.530 flat angles C4'-P-C4' energy: -66.603 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -87.999 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1018.242451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.242451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.842451 (E_RNA) where: Base-Base interactions energy: -602.514 where: short stacking energy: -259.413 Base-Backbone interact. energy: -0.661 local terms energy: -274.667736 where: bonds (distance) C4'-P energy: -59.755 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -77.875 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -992.350129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.350129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.150129 (E_RNA) where: Base-Base interactions energy: -572.675 where: short stacking energy: -248.004 Base-Backbone interact. energy: -0.443 local terms energy: -277.031793 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -56.371 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -74.005 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -904.774352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.774352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.974352 (E_RNA) where: Base-Base interactions energy: -507.657 where: short stacking energy: -215.995 Base-Backbone interact. energy: -1.487 local terms energy: -258.830246 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -63.138 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -917.910861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.910861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.110861 (E_RNA) where: Base-Base interactions energy: -540.409 where: short stacking energy: -241.938 Base-Backbone interact. energy: -0.607 local terms energy: -240.094934 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -77.409 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -815.360204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.360204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.360204 (E_RNA) where: Base-Base interactions energy: -442.868 where: short stacking energy: -197.113 Base-Backbone interact. energy: -1.241 local terms energy: -227.251464 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -54.740 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -806.343586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.343586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.543586 (E_RNA) where: Base-Base interactions energy: -439.121 where: short stacking energy: -175.340 Base-Backbone interact. energy: -1.130 local terms energy: -229.292391 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -59.586 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -760.527255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.527255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.927255 (E_RNA) where: Base-Base interactions energy: -421.255 where: short stacking energy: -187.572 Base-Backbone interact. energy: -0.794 local terms energy: -199.878277 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -689.601797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.601797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.801797 (E_RNA) where: Base-Base interactions energy: -360.390 where: short stacking energy: -150.099 Base-Backbone interact. energy: 1.564 local terms energy: -211.975465 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1082.129673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.129673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.529673 (E_RNA) where: Base-Base interactions energy: -613.071 where: short stacking energy: -288.630 Base-Backbone interact. energy: -0.953 local terms energy: -329.505315 where: bonds (distance) C4'-P energy: -59.177 bonds (distance) P-C4' energy: -59.315 flat angles C4'-P-C4' energy: -67.230 flat angles P-C4'-P energy: -56.206 tors. eta vs tors. theta energy: -87.578 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1048.474875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.474875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.474875 (E_RNA) where: Base-Base interactions energy: -614.904 where: short stacking energy: -257.089 Base-Backbone interact. energy: 0.887 local terms energy: -290.458197 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -66.014 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -77.133 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1035.388193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.388193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.788193 (E_RNA) where: Base-Base interactions energy: -588.344 where: short stacking energy: -263.868 Base-Backbone interact. energy: -0.581 local terms energy: -307.863745 where: bonds (distance) C4'-P energy: -64.824 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -59.640 flat angles P-C4'-P energy: -47.740 tors. eta vs tors. theta energy: -85.547 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -994.277223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.277223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.077223 (E_RNA) where: Base-Base interactions energy: -568.111 where: short stacking energy: -248.155 Base-Backbone interact. energy: -0.433 local terms energy: -283.532751 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -58.978 flat angles C4'-P-C4' energy: -59.262 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -84.146 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -917.309137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.309137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.509137 (E_RNA) where: Base-Base interactions energy: -515.914 where: short stacking energy: -215.072 Base-Backbone interact. energy: -0.223 local terms energy: -264.372266 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -61.090 flat angles P-C4'-P energy: -42.346 tors. eta vs tors. theta energy: -61.465 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: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -930.214878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.214878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.014878 (E_RNA) where: Base-Base interactions energy: -533.112 where: short stacking energy: -221.187 Base-Backbone interact. energy: -0.034 local terms energy: -254.868881 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -67.661 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -856.862339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.862339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.662339 (E_RNA) where: Base-Base interactions energy: -466.533 where: short stacking energy: -198.382 Base-Backbone interact. energy: -0.310 local terms energy: -247.819125 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -65.154 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -53.145 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -789.893629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.893629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.493629 (E_RNA) where: Base-Base interactions energy: -427.603 where: short stacking energy: -167.245 Base-Backbone interact. energy: -3.162 local terms energy: -218.728924 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -762.688480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.688480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.888480 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -166.772 Base-Backbone interact. energy: -3.118 local terms energy: -209.638721 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -693.442453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.442453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.042453 (E_RNA) where: Base-Base interactions energy: -373.755 where: short stacking energy: -145.446 Base-Backbone interact. energy: -0.778 local terms energy: -196.508740 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1078.207374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.207374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.207374 (E_RNA) where: Base-Base interactions energy: -632.553 where: short stacking energy: -295.454 Base-Backbone interact. energy: -0.302 local terms energy: -301.352586 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -64.898 flat angles P-C4'-P energy: -48.570 tors. eta vs tors. theta energy: -84.089 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1046.622198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.622198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.622198 (E_RNA) where: Base-Base interactions energy: -609.733 where: short stacking energy: -264.490 Base-Backbone interact. energy: -0.365 local terms energy: -292.524790 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -69.737 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -76.942 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1050.495232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.495232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.295232 (E_RNA) where: Base-Base interactions energy: -606.028 where: short stacking energy: -266.359 Base-Backbone interact. energy: -0.597 local terms energy: -301.670729 where: bonds (distance) C4'-P energy: -60.021 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -62.967 flat angles P-C4'-P energy: -51.553 tors. eta vs tors. theta energy: -82.114 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1000.376158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.376158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.176158 (E_RNA) where: Base-Base interactions energy: -571.351 where: short stacking energy: -250.929 Base-Backbone interact. energy: 1.251 local terms energy: -288.076850 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -60.918 flat angles C4'-P-C4' energy: -65.642 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -82.704 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -892.781506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.781506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.781506 (E_RNA) where: Base-Base interactions energy: -503.762 where: short stacking energy: -197.544 Base-Backbone interact. energy: 5.427 local terms energy: -259.445818 where: bonds (distance) C4'-P energy: -56.928 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -55.713 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -59.274 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -877.351985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.351985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.151985 (E_RNA) where: Base-Base interactions energy: -475.446 where: short stacking energy: -216.997 Base-Backbone interact. energy: -0.969 local terms energy: -258.736961 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -65.185 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -862.055146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.055146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.855146 (E_RNA) where: Base-Base interactions energy: -478.076 where: short stacking energy: -204.582 Base-Backbone interact. energy: -0.700 local terms energy: -241.079166 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -56.121 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -818.711676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.711676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.911676 (E_RNA) where: Base-Base interactions energy: -456.052 where: short stacking energy: -176.279 Base-Backbone interact. energy: -0.831 local terms energy: -225.028471 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -39.037 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: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -794.261816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.261816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.861816 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -175.793 Base-Backbone interact. energy: -1.100 local terms energy: -215.336675 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -668.236055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.236055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.636055 (E_RNA) where: Base-Base interactions energy: -363.299 where: short stacking energy: -140.774 Base-Backbone interact. energy: -0.797 local terms energy: -183.539826 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1067.412863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.412863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.412863 (E_RNA) where: Base-Base interactions energy: -621.853 where: short stacking energy: -271.075 Base-Backbone interact. energy: -0.025 local terms energy: -301.534655 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -44.531 tors. eta vs tors. theta energy: -88.199 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1029.818488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.818488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.418488 (E_RNA) where: Base-Base interactions energy: -595.188 where: short stacking energy: -251.690 Base-Backbone interact. energy: -0.934 local terms energy: -293.297435 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -63.017 flat angles P-C4'-P energy: -45.588 tors. eta vs tors. theta energy: -75.427 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1043.233226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.233226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.233226 (E_RNA) where: Base-Base interactions energy: -609.293 where: short stacking energy: -264.969 Base-Backbone interact. energy: 0.624 local terms energy: -290.564337 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -61.059 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -83.161 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -992.990930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.990930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.990930 (E_RNA) where: Base-Base interactions energy: -554.434 where: short stacking energy: -252.596 Base-Backbone interact. energy: -0.639 local terms energy: -293.917731 where: bonds (distance) C4'-P energy: -57.179 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -81.888 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -904.702902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.702902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.102902 (E_RNA) where: Base-Base interactions energy: -533.523 where: short stacking energy: -201.729 Base-Backbone interact. energy: -1.534 local terms energy: -231.046261 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -907.361793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.361793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.961793 (E_RNA) where: Base-Base interactions energy: -508.658 where: short stacking energy: -228.630 Base-Backbone interact. energy: -0.780 local terms energy: -257.524087 where: bonds (distance) C4'-P energy: -52.364 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -60.729 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -877.324451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.324451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.324451 (E_RNA) where: Base-Base interactions energy: -496.292 where: short stacking energy: -216.088 Base-Backbone interact. energy: 1.011 local terms energy: -238.043682 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -55.568 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -808.507578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.507578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.107578 (E_RNA) where: Base-Base interactions energy: -447.477 where: short stacking energy: -181.672 Base-Backbone interact. energy: -0.052 local terms energy: -220.578344 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -806.249002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.249002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.249002 (E_RNA) where: Base-Base interactions energy: -432.909 where: short stacking energy: -182.214 Base-Backbone interact. energy: 4.037 local terms energy: -233.376649 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -54.481 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -640.552254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.552254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.752254 (E_RNA) where: Base-Base interactions energy: -350.498 where: short stacking energy: -151.898 Base-Backbone interact. energy: 0.214 local terms energy: -180.468481 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -25.685 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: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1058.124725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.124725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.924725 (E_RNA) where: Base-Base interactions energy: -635.053 where: short stacking energy: -265.238 Base-Backbone interact. energy: -0.279 local terms energy: -280.593027 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -61.214 flat angles P-C4'-P energy: -47.746 tors. eta vs tors. theta energy: -69.475 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1061.774921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.774921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.574921 (E_RNA) where: Base-Base interactions energy: -611.653 where: short stacking energy: -279.569 Base-Backbone interact. energy: -0.595 local terms energy: -307.327054 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -60.444 flat angles C4'-P-C4' energy: -67.777 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -89.805 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1043.945454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.945454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.945454 (E_RNA) where: Base-Base interactions energy: -601.334 where: short stacking energy: -269.496 Base-Backbone interact. energy: -0.049 local terms energy: -298.562909 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -68.721 flat angles P-C4'-P energy: -48.291 tors. eta vs tors. theta energy: -83.468 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1009.403847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.403847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.403847 (E_RNA) where: Base-Base interactions energy: -583.248 where: short stacking energy: -261.250 Base-Backbone interact. energy: -0.375 local terms energy: -281.780733 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -83.374 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -945.371820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.371820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.171820 (E_RNA) where: Base-Base interactions energy: -542.631 where: short stacking energy: -235.344 Base-Backbone interact. energy: -0.260 local terms energy: -260.280992 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -55.575 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -62.229 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -892.154068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.154068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.154068 (E_RNA) where: Base-Base interactions energy: -502.851 where: short stacking energy: -193.099 Base-Backbone interact. energy: 0.523 local terms energy: -254.825803 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -60.062 flat angles P-C4'-P energy: -43.004 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -833.765798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.765798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.765798 (E_RNA) where: Base-Base interactions energy: -474.048 where: short stacking energy: -193.988 Base-Backbone interact. energy: 0.833 local terms energy: -216.551266 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -55.320 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -881.510542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.510542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.510542 (E_RNA) where: Base-Base interactions energy: -504.877 where: short stacking energy: -214.621 Base-Backbone interact. energy: -0.288 local terms energy: -232.345238 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -737.171208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.171208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.371208 (E_RNA) where: Base-Base interactions energy: -411.381 where: short stacking energy: -170.791 Base-Backbone interact. energy: -1.969 local terms energy: -196.021181 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -652.539181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.539181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.139181 (E_RNA) where: Base-Base interactions energy: -346.942 where: short stacking energy: -141.949 Base-Backbone interact. energy: -1.316 local terms energy: -190.880729 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -25.905 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: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1067.775463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.775463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.775463 (E_RNA) where: Base-Base interactions energy: -638.149 where: short stacking energy: -262.451 Base-Backbone interact. energy: 1.124 local terms energy: -286.750608 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -55.795 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -74.946 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1064.896157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.896157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.496157 (E_RNA) where: Base-Base interactions energy: -619.733 where: short stacking energy: -279.771 Base-Backbone interact. energy: -0.198 local terms energy: -304.564879 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -67.923 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -88.356 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1023.575633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.575633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.575633 (E_RNA) where: Base-Base interactions energy: -592.626 where: short stacking energy: -265.086 Base-Backbone interact. energy: -0.142 local terms energy: -286.807641 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -61.259 flat angles C4'-P-C4' energy: -60.811 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -79.182 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1005.708570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.708570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.708570 (E_RNA) where: Base-Base interactions energy: -576.551 where: short stacking energy: -266.208 Base-Backbone interact. energy: -0.121 local terms energy: -285.037061 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -62.796 flat angles C4'-P-C4' energy: -59.063 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -80.407 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -967.083806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.083806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.483806 (E_RNA) where: Base-Base interactions energy: -561.157 where: short stacking energy: -240.722 Base-Backbone interact. energy: -0.178 local terms energy: -267.148715 where: bonds (distance) C4'-P energy: -59.175 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -65.288 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -886.209949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.209949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.609949 (E_RNA) where: Base-Base interactions energy: -496.526 where: short stacking energy: -198.158 Base-Backbone interact. energy: 3.670 local terms energy: -254.753413 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -60.791 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -69.898 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -898.373743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.373743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.973743 (E_RNA) where: Base-Base interactions energy: -518.452 where: short stacking energy: -204.136 Base-Backbone interact. energy: -1.455 local terms energy: -238.066634 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -57.654 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -865.830507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.830507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.430507 (E_RNA) where: Base-Base interactions energy: -479.776 where: short stacking energy: -212.190 Base-Backbone interact. energy: -0.590 local terms energy: -245.063996 where: bonds (distance) C4'-P energy: -54.487 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -69.842 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -794.500608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.500608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.900608 (E_RNA) where: Base-Base interactions energy: -436.971 where: short stacking energy: -199.108 Base-Backbone interact. energy: -0.814 local terms energy: -218.115678 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -680.309026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.309026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.309026 (E_RNA) where: Base-Base interactions energy: -353.146 where: short stacking energy: -138.101 Base-Backbone interact. energy: 1.381 local terms energy: -193.544110 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1083.104855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.104855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.704855 (E_RNA) where: Base-Base interactions energy: -641.783 where: short stacking energy: -275.965 Base-Backbone interact. energy: -0.234 local terms energy: -300.687861 where: bonds (distance) C4'-P energy: -56.047 bonds (distance) P-C4' energy: -56.422 flat angles C4'-P-C4' energy: -67.950 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -80.847 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1064.231746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.231746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.031746 (E_RNA) where: Base-Base interactions energy: -630.179 where: short stacking energy: -263.748 Base-Backbone interact. energy: -0.098 local terms energy: -291.754506 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -61.272 flat angles C4'-P-C4' energy: -69.844 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -80.562 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1031.300097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.300097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.100097 (E_RNA) where: Base-Base interactions energy: -597.513 where: short stacking energy: -270.173 Base-Backbone interact. energy: -2.683 local terms energy: -288.904585 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -57.605 flat angles C4'-P-C4' energy: -58.582 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -78.658 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -986.703325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.703325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.703325 (E_RNA) where: Base-Base interactions energy: -574.990 where: short stacking energy: -255.174 Base-Backbone interact. energy: -0.819 local terms energy: -266.893944 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -62.400 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -76.051 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -957.653959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.653959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.453959 (E_RNA) where: Base-Base interactions energy: -525.407 where: short stacking energy: -222.179 Base-Backbone interact. energy: -1.640 local terms energy: -288.406306 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -58.452 flat angles C4'-P-C4' energy: -57.026 flat angles P-C4'-P energy: -52.113 tors. eta vs tors. theta energy: -69.089 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -894.193857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.193857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.993857 (E_RNA) where: Base-Base interactions energy: -496.697 where: short stacking energy: -215.107 Base-Backbone interact. energy: -0.323 local terms energy: -263.973587 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -60.419 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -44.151 tors. eta vs tors. theta energy: -56.124 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -872.915429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.915429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.315429 (E_RNA) where: Base-Base interactions energy: -494.103 where: short stacking energy: -205.695 Base-Backbone interact. energy: -0.801 local terms energy: -239.411901 where: bonds (distance) C4'-P energy: -54.509 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -55.763 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -817.066611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.066611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.866611 (E_RNA) where: Base-Base interactions energy: -452.512 where: short stacking energy: -191.788 Base-Backbone interact. energy: -1.152 local terms energy: -221.202785 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -55.555 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -764.713239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.713239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.313239 (E_RNA) where: Base-Base interactions energy: -432.715 where: short stacking energy: -163.504 Base-Backbone interact. energy: 1.020 local terms energy: -192.619073 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -637.606055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.606055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.406055 (E_RNA) where: Base-Base interactions energy: -339.145 where: short stacking energy: -126.362 Base-Backbone interact. energy: -0.247 local terms energy: -183.014466 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1086.113478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.113478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.113478 (E_RNA) where: Base-Base interactions energy: -642.559 where: short stacking energy: -265.173 Base-Backbone interact. energy: -0.271 local terms energy: -299.283060 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -64.163 flat angles P-C4'-P energy: -46.185 tors. eta vs tors. theta energy: -78.989 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1037.544951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.544951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.544951 (E_RNA) where: Base-Base interactions energy: -600.268 where: short stacking energy: -259.559 Base-Backbone interact. energy: -0.697 local terms energy: -292.579649 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -65.588 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -79.917 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1029.550636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.550636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.150636 (E_RNA) where: Base-Base interactions energy: -591.844 where: short stacking energy: -254.005 Base-Backbone interact. energy: -1.600 local terms energy: -295.706741 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -62.725 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -80.762 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1001.126423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.126423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.926423 (E_RNA) where: Base-Base interactions energy: -574.937 where: short stacking energy: -265.681 Base-Backbone interact. energy: -0.123 local terms energy: -283.865517 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -42.831 tors. eta vs tors. theta energy: -85.804 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -939.257726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.257726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.257726 (E_RNA) where: Base-Base interactions energy: -530.423 where: short stacking energy: -235.726 Base-Backbone interact. energy: -0.527 local terms energy: -264.308339 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -55.489 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -69.872 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -919.741621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.741621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.541621 (E_RNA) where: Base-Base interactions energy: -511.819 where: short stacking energy: -218.077 Base-Backbone interact. energy: -0.852 local terms energy: -264.870944 where: bonds (distance) C4'-P energy: -54.123 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -68.216 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -852.137931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.137931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.537931 (E_RNA) where: Base-Base interactions energy: -479.972 where: short stacking energy: -191.195 Base-Backbone interact. energy: -0.271 local terms energy: -242.295225 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -58.028 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -816.607794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.607794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.607794 (E_RNA) where: Base-Base interactions energy: -421.363 where: short stacking energy: -181.853 Base-Backbone interact. energy: -0.903 local terms energy: -250.341721 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -54.206 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -58.150 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -806.171045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.171045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.971045 (E_RNA) where: Base-Base interactions energy: -430.642 where: short stacking energy: -188.465 Base-Backbone interact. energy: -1.519 local terms energy: -231.809839 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -54.018 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -689.102534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.102534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.902534 (E_RNA) where: Base-Base interactions energy: -386.929 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.275 local terms energy: -186.697726 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: -115.200 (S_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: 46 Temperature: 0.900000 Total energy: -1072.259779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.259779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.059779 (E_RNA) where: Base-Base interactions energy: -627.202 where: short stacking energy: -264.825 Base-Backbone interact. energy: 0.633 local terms energy: -303.491177 where: bonds (distance) C4'-P energy: -62.549 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -81.736 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1059.628493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.628493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.828493 (E_RNA) where: Base-Base interactions energy: -619.877 where: short stacking energy: -276.801 Base-Backbone interact. energy: -1.471 local terms energy: -301.480214 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -58.400 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -50.159 tors. eta vs tors. theta energy: -84.121 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: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1038.416294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.416294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.216294 (E_RNA) where: Base-Base interactions energy: -595.108 where: short stacking energy: -261.754 Base-Backbone interact. energy: -0.770 local terms energy: -300.337770 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -62.447 flat angles C4'-P-C4' energy: -62.000 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -85.693 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1005.838371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.838371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.838371 (E_RNA) where: Base-Base interactions energy: -573.670 where: short stacking energy: -265.723 Base-Backbone interact. energy: -0.485 local terms energy: -287.683787 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -65.446 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -81.264 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -953.958846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.958846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.558846 (E_RNA) where: Base-Base interactions energy: -576.614 where: short stacking energy: -224.824 Base-Backbone interact. energy: -1.670 local terms energy: -235.274740 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -922.840829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.840829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.640829 (E_RNA) where: Base-Base interactions energy: -523.388 where: short stacking energy: -226.054 Base-Backbone interact. energy: -2.471 local terms energy: -254.782132 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -65.114 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -861.560246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.560246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.960246 (E_RNA) where: Base-Base interactions energy: -484.057 where: short stacking energy: -219.921 Base-Backbone interact. energy: 0.363 local terms energy: -239.266512 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -60.813 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -832.041235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.041235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.841235 (E_RNA) where: Base-Base interactions energy: -469.481 where: short stacking energy: -197.660 Base-Backbone interact. energy: 3.893 local terms energy: -233.253116 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -64.770 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -52.041 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: 46 Temperature: 1.300000 Total energy: -711.615431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.615431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.015431 (E_RNA) where: Base-Base interactions energy: -392.125 where: short stacking energy: -162.892 Base-Backbone interact. energy: -1.059 local terms energy: -197.831185 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -774.860820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.860820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.260820 (E_RNA) where: Base-Base interactions energy: -410.600 where: short stacking energy: -176.100 Base-Backbone interact. energy: -0.838 local terms energy: -224.822418 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -58.575 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1065.243679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.243679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.243679 (E_RNA) where: Base-Base interactions energy: -621.813 where: short stacking energy: -269.661 Base-Backbone interact. energy: 1.644 local terms energy: -301.074495 where: bonds (distance) C4'-P energy: -57.890 bonds (distance) P-C4' energy: -58.511 flat angles C4'-P-C4' energy: -60.857 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -81.220 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1050.615391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.615391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.615391 (E_RNA) where: Base-Base interactions energy: -605.191 where: short stacking energy: -261.812 Base-Backbone interact. energy: -0.946 local terms energy: -300.478594 where: bonds (distance) C4'-P energy: -52.253 bonds (distance) P-C4' energy: -58.550 flat angles C4'-P-C4' energy: -67.248 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -84.796 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1038.291423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.291423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.091423 (E_RNA) where: Base-Base interactions energy: -605.698 where: short stacking energy: -268.589 Base-Backbone interact. energy: -1.250 local terms energy: -289.143524 where: bonds (distance) C4'-P energy: -57.372 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -68.452 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -78.017 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1003.989865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.989865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.789865 (E_RNA) where: Base-Base interactions energy: -575.065 where: short stacking energy: -253.645 Base-Backbone interact. energy: -0.475 local terms energy: -286.250106 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -44.253 tors. eta vs tors. theta energy: -75.495 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -959.101181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.101181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.701181 (E_RNA) where: Base-Base interactions energy: -552.296 where: short stacking energy: -233.045 Base-Backbone interact. energy: -0.921 local terms energy: -265.483758 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -70.125 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -936.480732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.480732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.680732 (E_RNA) where: Base-Base interactions energy: -539.778 where: short stacking energy: -233.398 Base-Backbone interact. energy: -2.442 local terms energy: -257.460450 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -76.076 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: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -847.157744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.157744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.757744 (E_RNA) where: Base-Base interactions energy: -477.748 where: short stacking energy: -198.356 Base-Backbone interact. energy: -0.348 local terms energy: -228.661504 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -57.264 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -833.781921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.781921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.781921 (E_RNA) where: Base-Base interactions energy: -468.647 where: short stacking energy: -189.491 Base-Backbone interact. energy: -0.867 local terms energy: -220.267321 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -694.157641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.157641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.557641 (E_RNA) where: Base-Base interactions energy: -372.313 where: short stacking energy: -143.152 Base-Backbone interact. energy: 0.140 local terms energy: -201.385192 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -812.373827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.373827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.973827 (E_RNA) where: Base-Base interactions energy: -450.894 where: short stacking energy: -185.588 Base-Backbone interact. energy: -1.030 local terms energy: -229.049718 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -57.125 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -54.915 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1086.898821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.898821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.898821 (E_RNA) where: Base-Base interactions energy: -655.544 where: short stacking energy: -260.181 Base-Backbone interact. energy: -1.682 local terms energy: -285.672522 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -58.700 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -80.654 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1071.373784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.373784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.973784 (E_RNA) where: Base-Base interactions energy: -619.335 where: short stacking energy: -271.631 Base-Backbone interact. energy: 0.663 local terms energy: -312.301540 where: bonds (distance) C4'-P energy: -55.595 bonds (distance) P-C4' energy: -62.095 flat angles C4'-P-C4' energy: -66.634 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -87.930 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1024.732045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.732045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.532045 (E_RNA) where: Base-Base interactions energy: -600.023 where: short stacking energy: -271.009 Base-Backbone interact. energy: -0.399 local terms energy: -282.109398 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -66.473 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -78.931 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1020.526816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.526816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.526816 (E_RNA) where: Base-Base interactions energy: -597.447 where: short stacking energy: -263.462 Base-Backbone interact. energy: -0.377 local terms energy: -278.702357 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -76.492 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -926.450402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.450402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.050402 (E_RNA) where: Base-Base interactions energy: -527.531 where: short stacking energy: -228.061 Base-Backbone interact. energy: -0.015 local terms energy: -258.504294 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -64.840 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -897.366074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.366074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.366074 (E_RNA) where: Base-Base interactions energy: -506.917 where: short stacking energy: -222.319 Base-Backbone interact. energy: 1.264 local terms energy: -256.713006 where: bonds (distance) C4'-P energy: -56.383 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -63.702 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: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -876.302756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.302756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.502756 (E_RNA) where: Base-Base interactions energy: -498.138 where: short stacking energy: -212.793 Base-Backbone interact. energy: -0.490 local terms energy: -240.874867 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -58.492 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -53.203 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -844.661969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.661969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.261969 (E_RNA) where: Base-Base interactions energy: -472.621 where: short stacking energy: -208.614 Base-Backbone interact. energy: -0.437 local terms energy: -231.204274 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -824.948448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.948448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.348448 (E_RNA) where: Base-Base interactions energy: -448.187 where: short stacking energy: -198.071 Base-Backbone interact. energy: -1.252 local terms energy: -236.909340 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -60.532 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -740.008176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.008176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.408176 (E_RNA) where: Base-Base interactions energy: -384.920 where: short stacking energy: -151.648 Base-Backbone interact. energy: -0.137 local terms energy: -216.350966 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1074.785400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.785400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.585400 (E_RNA) where: Base-Base interactions energy: -635.562 where: short stacking energy: -251.457 Base-Backbone interact. energy: 0.330 local terms energy: -297.354109 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -60.638 flat angles C4'-P-C4' energy: -60.537 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -78.509 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1043.788454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.788454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.588454 (E_RNA) where: Base-Base interactions energy: -604.667 where: short stacking energy: -274.349 Base-Backbone interact. energy: -0.734 local terms energy: -296.188158 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -66.040 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -83.366 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1012.997348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.997348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.997348 (E_RNA) where: Base-Base interactions energy: -577.796 where: short stacking energy: -247.913 Base-Backbone interact. energy: -0.993 local terms energy: -290.208775 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -59.050 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -78.635 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1009.872515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.872515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.872515 (E_RNA) where: Base-Base interactions energy: -585.568 where: short stacking energy: -255.462 Base-Backbone interact. energy: -0.649 local terms energy: -279.655739 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -68.030 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -81.193 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -939.794923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.794923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.594923 (E_RNA) where: Base-Base interactions energy: -525.206 where: short stacking energy: -231.858 Base-Backbone interact. energy: 1.908 local terms energy: -274.296231 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -69.530 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -922.476056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.476056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.476056 (E_RNA) where: Base-Base interactions energy: -509.051 where: short stacking energy: -226.824 Base-Backbone interact. energy: -0.373 local terms energy: -269.051913 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -63.453 flat angles C4'-P-C4' energy: -62.517 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -64.962 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -818.705510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.705510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.905510 (E_RNA) where: Base-Base interactions energy: -460.149 where: short stacking energy: -189.573 Base-Backbone interact. energy: -0.570 local terms energy: -221.186642 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -47.055 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: 49 Temperature: 1.250000 Total energy: -787.236709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.236709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.436709 (E_RNA) where: Base-Base interactions energy: -423.642 where: short stacking energy: -181.869 Base-Backbone interact. energy: -0.419 local terms energy: -226.375067 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -46.566 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: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -809.403642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.403642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.203642 (E_RNA) where: Base-Base interactions energy: -452.962 where: short stacking energy: -187.092 Base-Backbone interact. energy: -0.726 local terms energy: -213.515685 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -787.178787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.178787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.978787 (E_RNA) where: Base-Base interactions energy: -430.575 where: short stacking energy: -177.182 Base-Backbone interact. energy: -0.474 local terms energy: -213.929342 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1060.970705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.970705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.770705 (E_RNA) where: Base-Base interactions energy: -633.647 where: short stacking energy: -262.966 Base-Backbone interact. energy: -1.130 local terms energy: -283.994619 where: bonds (distance) C4'-P energy: -57.212 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -80.192 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1064.207310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.207310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.207310 (E_RNA) where: Base-Base interactions energy: -613.223 where: short stacking energy: -270.049 Base-Backbone interact. energy: -0.571 local terms energy: -306.413503 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -67.373 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -90.807 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1026.960769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.960769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.560769 (E_RNA) where: Base-Base interactions energy: -587.895 where: short stacking energy: -270.748 Base-Backbone interact. energy: -0.025 local terms energy: -298.641436 where: bonds (distance) C4'-P energy: -56.553 bonds (distance) P-C4' energy: -55.891 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -83.579 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -980.438176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.438176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.038176 (E_RNA) where: Base-Base interactions energy: -553.366 where: short stacking energy: -251.722 Base-Backbone interact. energy: -0.066 local terms energy: -286.606456 where: bonds (distance) C4'-P energy: -54.857 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -60.808 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -75.728 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -936.830244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.830244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.830244 (E_RNA) where: Base-Base interactions energy: -531.432 where: short stacking energy: -230.877 Base-Backbone interact. energy: 1.058 local terms energy: -262.455988 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -58.210 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -74.651 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -921.059167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.059167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.259167 (E_RNA) where: Base-Base interactions energy: -527.747 where: short stacking energy: -229.997 Base-Backbone interact. energy: 0.155 local terms energy: -256.667713 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -65.958 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: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -863.042353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.042353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.842353 (E_RNA) where: Base-Base interactions energy: -482.408 where: short stacking energy: -212.423 Base-Backbone interact. energy: 1.400 local terms energy: -239.833697 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -65.677 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -788.211699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.211699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.811699 (E_RNA) where: Base-Base interactions energy: -436.747 where: short stacking energy: -174.901 Base-Backbone interact. energy: 2.678 local terms energy: -213.743006 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -789.441513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.441513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.041513 (E_RNA) where: Base-Base interactions energy: -429.400 where: short stacking energy: -161.515 Base-Backbone interact. energy: 0.611 local terms energy: -220.251963 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -783.455784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.455784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.255784 (E_RNA) where: Base-Base interactions energy: -413.250 where: short stacking energy: -172.234 Base-Backbone interact. energy: 0.757 local terms energy: -228.762364 where: bonds (distance) C4'-P energy: -60.010 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1071.459601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.459601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.459601 (E_RNA) where: Base-Base interactions energy: -637.567 where: short stacking energy: -269.822 Base-Backbone interact. energy: -0.393 local terms energy: -289.499789 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -62.503 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -82.162 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1071.229342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.229342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.029342 (E_RNA) where: Base-Base interactions energy: -619.275 where: short stacking energy: -284.059 Base-Backbone interact. energy: -0.817 local terms energy: -308.937688 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -65.970 flat angles P-C4'-P energy: -46.102 tors. eta vs tors. theta energy: -86.959 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1051.222588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.222588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.222588 (E_RNA) where: Base-Base interactions energy: -621.351 where: short stacking energy: -281.204 Base-Backbone interact. energy: -1.190 local terms energy: -284.681649 where: bonds (distance) C4'-P energy: -55.443 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -84.214 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -966.015254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.015254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.015254 (E_RNA) where: Base-Base interactions energy: -547.868 where: short stacking energy: -239.909 Base-Backbone interact. energy: -1.778 local terms energy: -272.368792 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -72.417 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -971.896401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.896401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.696401 (E_RNA) where: Base-Base interactions energy: -568.392 where: short stacking energy: -243.822 Base-Backbone interact. energy: -0.793 local terms energy: -260.511953 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -68.756 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -880.594407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.594407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.394407 (E_RNA) where: Base-Base interactions energy: -500.556 where: short stacking energy: -214.867 Base-Backbone interact. energy: 2.246 local terms energy: -240.085073 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -61.751 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -884.376664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.376664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.976664 (E_RNA) where: Base-Base interactions energy: -499.345 where: short stacking energy: -218.059 Base-Backbone interact. energy: -1.455 local terms energy: -243.176423 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -62.457 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -64.174 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -791.461256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.461256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.261256 (E_RNA) where: Base-Base interactions energy: -418.144 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.992 local terms energy: -230.125162 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -60.831 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -764.691914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.691914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.491914 (E_RNA) where: Base-Base interactions energy: -406.914 where: short stacking energy: -165.103 Base-Backbone interact. energy: 1.000 local terms energy: -216.577275 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -788.036029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.036029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.036029 (E_RNA) where: Base-Base interactions energy: -444.313 where: short stacking energy: -179.618 Base-Backbone interact. energy: 0.972 local terms energy: -200.695395 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1082.927279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.927279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.927279 (E_RNA) where: Base-Base interactions energy: -618.040 where: short stacking energy: -277.393 Base-Backbone interact. energy: -0.151 local terms energy: -320.736288 where: bonds (distance) C4'-P energy: -62.160 bonds (distance) P-C4' energy: -59.978 flat angles C4'-P-C4' energy: -66.230 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -92.086 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1056.721615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.721615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.521615 (E_RNA) where: Base-Base interactions energy: -611.481 where: short stacking energy: -251.938 Base-Backbone interact. energy: -1.274 local terms energy: -301.765734 where: bonds (distance) C4'-P energy: -61.731 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -61.444 flat angles P-C4'-P energy: -48.995 tors. eta vs tors. theta energy: -72.163 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1048.049706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.049706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.849706 (E_RNA) where: Base-Base interactions energy: -611.963 where: short stacking energy: -267.554 Base-Backbone interact. energy: 1.489 local terms energy: -295.376105 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -64.247 flat angles C4'-P-C4' energy: -60.366 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -81.954 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -949.962101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.962101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.962101 (E_RNA) where: Base-Base interactions energy: -529.978 where: short stacking energy: -230.740 Base-Backbone interact. energy: -1.429 local terms energy: -274.555108 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -67.109 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -938.021365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.021365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.021365 (E_RNA) where: Base-Base interactions energy: -537.600 where: short stacking energy: -234.563 Base-Backbone interact. energy: -0.769 local terms energy: -255.652651 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -61.537 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -73.584 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -862.194500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.194500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.994500 (E_RNA) where: Base-Base interactions energy: -470.690 where: short stacking energy: -207.515 Base-Backbone interact. energy: 0.723 local terms energy: -250.027624 where: bonds (distance) C4'-P energy: -55.876 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -55.073 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -857.767996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.767996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.967996 (E_RNA) where: Base-Base interactions energy: -474.379 where: short stacking energy: -204.706 Base-Backbone interact. energy: -1.689 local terms energy: -244.899648 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -52.847 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -55.494 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -833.639261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.639261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.439261 (E_RNA) where: Base-Base interactions energy: -459.013 where: short stacking energy: -201.911 Base-Backbone interact. energy: -0.282 local terms energy: -232.144317 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -54.285 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -807.038484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.038484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.638484 (E_RNA) where: Base-Base interactions energy: -452.528 where: short stacking energy: -204.064 Base-Backbone interact. energy: 0.393 local terms energy: -214.503809 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -748.863891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.863891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.663891 (E_RNA) where: Base-Base interactions energy: -408.354 where: short stacking energy: -167.019 Base-Backbone interact. energy: 1.131 local terms energy: -199.441075 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1082.315131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.315131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.315131 (E_RNA) where: Base-Base interactions energy: -612.372 where: short stacking energy: -268.671 Base-Backbone interact. energy: 0.578 local terms energy: -326.520951 where: bonds (distance) C4'-P energy: -61.308 bonds (distance) P-C4' energy: -59.478 flat angles C4'-P-C4' energy: -67.821 flat angles P-C4'-P energy: -44.676 tors. eta vs tors. theta energy: -93.239 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1045.001210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.001210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.001210 (E_RNA) where: Base-Base interactions energy: -601.578 where: short stacking energy: -271.636 Base-Backbone interact. energy: 0.297 local terms energy: -299.719916 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -63.772 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -85.973 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1026.148612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.148612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.148612 (E_RNA) where: Base-Base interactions energy: -601.428 where: short stacking energy: -244.778 Base-Backbone interact. energy: -0.839 local terms energy: -279.881946 where: bonds (distance) C4'-P energy: -58.515 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -61.425 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -70.311 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -962.540753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.540753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.940753 (E_RNA) where: Base-Base interactions energy: -543.558 where: short stacking energy: -242.619 Base-Backbone interact. energy: 4.587 local terms energy: -284.970059 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -58.599 flat angles C4'-P-C4' energy: -67.196 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -75.650 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -909.185452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.185452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.185452 (E_RNA) where: Base-Base interactions energy: -509.695 where: short stacking energy: -212.814 Base-Backbone interact. energy: -0.147 local terms energy: -255.342769 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -60.665 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -867.038808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.038808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.038808 (E_RNA) where: Base-Base interactions energy: -483.706 where: short stacking energy: -208.534 Base-Backbone interact. energy: 0.602 local terms energy: -239.934658 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -835.464682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.464682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.864682 (E_RNA) where: Base-Base interactions energy: -476.784 where: short stacking energy: -192.251 Base-Backbone interact. energy: -0.282 local terms energy: -219.798640 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -814.307878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.307878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.307878 (E_RNA) where: Base-Base interactions energy: -458.815 where: short stacking energy: -190.835 Base-Backbone interact. energy: 3.149 local terms energy: -214.641838 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -787.633990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.633990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.433990 (E_RNA) where: Base-Base interactions energy: -437.556 where: short stacking energy: -172.140 Base-Backbone interact. energy: -0.729 local terms energy: -207.148531 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -56.586 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -745.084168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.084168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.884168 (E_RNA) where: Base-Base interactions energy: -409.785 where: short stacking energy: -162.920 Base-Backbone interact. energy: 5.332 local terms energy: -207.431097 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -55.946 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -45.941 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: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1085.064590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.064590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.664590 (E_RNA) where: Base-Base interactions energy: -623.330 where: short stacking energy: -276.795 Base-Backbone interact. energy: -0.307 local terms energy: -321.028110 where: bonds (distance) C4'-P energy: -63.753 bonds (distance) P-C4' energy: -65.078 flat angles C4'-P-C4' energy: -67.208 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -93.000 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1046.396914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.396914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.196914 (E_RNA) where: Base-Base interactions energy: -612.446 where: short stacking energy: -273.314 Base-Backbone interact. energy: -0.623 local terms energy: -291.128446 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -61.636 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -88.768 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1016.469033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.469033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.469033 (E_RNA) where: Base-Base interactions energy: -613.677 where: short stacking energy: -258.938 Base-Backbone interact. energy: -0.250 local terms energy: -258.541793 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -82.445 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1008.012020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.012020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.012020 (E_RNA) where: Base-Base interactions energy: -592.147 where: short stacking energy: -245.605 Base-Backbone interact. energy: -0.997 local terms energy: -270.868109 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -59.025 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -71.533 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -926.095365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.095365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.095365 (E_RNA) where: Base-Base interactions energy: -503.859 where: short stacking energy: -229.579 Base-Backbone interact. energy: 0.277 local terms energy: -278.514322 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -62.544 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -72.682 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -876.239787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.239787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.039787 (E_RNA) where: Base-Base interactions energy: -489.291 where: short stacking energy: -225.154 Base-Backbone interact. energy: -0.818 local terms energy: -243.930802 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -64.501 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -842.966433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.966433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.966433 (E_RNA) where: Base-Base interactions energy: -462.068 where: short stacking energy: -188.124 Base-Backbone interact. energy: -0.441 local terms energy: -236.457072 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -823.095160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.095160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.095160 (E_RNA) where: Base-Base interactions energy: -463.362 where: short stacking energy: -208.427 Base-Backbone interact. energy: -1.385 local terms energy: -214.348436 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -56.011 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -803.244455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.244455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.844455 (E_RNA) where: Base-Base interactions energy: -452.026 where: short stacking energy: -182.094 Base-Backbone interact. energy: -1.057 local terms energy: -218.761546 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -729.068946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.068946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.668946 (E_RNA) where: Base-Base interactions energy: -395.000 where: short stacking energy: -143.591 Base-Backbone interact. energy: -1.321 local terms energy: -192.347336 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -29.482 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1085.103306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.103306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.103306 (E_RNA) where: Base-Base interactions energy: -632.186 where: short stacking energy: -285.558 Base-Backbone interact. energy: -0.369 local terms energy: -308.548691 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -70.189 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -89.570 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1056.425165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.425165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.225165 (E_RNA) where: Base-Base interactions energy: -618.083 where: short stacking energy: -292.478 Base-Backbone interact. energy: 0.666 local terms energy: -296.808349 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -57.741 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -46.251 tors. eta vs tors. theta energy: -88.431 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1014.288632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.288632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.288632 (E_RNA) where: Base-Base interactions energy: -592.251 where: short stacking energy: -265.235 Base-Backbone interact. energy: -0.222 local terms energy: -277.815328 where: bonds (distance) C4'-P energy: -55.162 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -78.859 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -987.131707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.131707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.531707 (E_RNA) where: Base-Base interactions energy: -565.200 where: short stacking energy: -248.921 Base-Backbone interact. energy: -1.185 local terms energy: -282.146920 where: bonds (distance) C4'-P energy: -57.142 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -74.727 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -939.857978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.857978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.657978 (E_RNA) where: Base-Base interactions energy: -532.110 where: short stacking energy: -215.208 Base-Backbone interact. energy: -1.232 local terms energy: -264.315482 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -62.943 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -874.153455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.153455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.953455 (E_RNA) where: Base-Base interactions energy: -485.934 where: short stacking energy: -202.385 Base-Backbone interact. energy: 0.171 local terms energy: -246.191145 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -59.652 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -850.148828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.148828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.148828 (E_RNA) where: Base-Base interactions energy: -464.340 where: short stacking energy: -205.326 Base-Backbone interact. energy: 3.347 local terms energy: -245.156220 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -66.917 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -845.207421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.207421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.607421 (E_RNA) where: Base-Base interactions energy: -486.061 where: short stacking energy: -201.309 Base-Backbone interact. energy: -0.280 local terms energy: -220.266339 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -801.485199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.485199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.885199 (E_RNA) where: Base-Base interactions energy: -451.891 where: short stacking energy: -168.889 Base-Backbone interact. energy: 0.554 local terms energy: -211.548263 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -714.671002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.671002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.271002 (E_RNA) where: Base-Base interactions energy: -387.005 where: short stacking energy: -153.591 Base-Backbone interact. energy: -1.056 local terms energy: -186.209928 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1075.699934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.699934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.699934 (E_RNA) where: Base-Base interactions energy: -626.026 where: short stacking energy: -286.609 Base-Backbone interact. energy: -0.328 local terms energy: -305.345600 where: bonds (distance) C4'-P energy: -60.706 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -59.770 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -85.887 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1066.275644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.275644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.875644 (E_RNA) where: Base-Base interactions energy: -613.383 where: short stacking energy: -281.322 Base-Backbone interact. energy: 1.401 local terms energy: -313.893636 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -64.695 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -49.576 tors. eta vs tors. theta energy: -85.153 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1036.079409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.079409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.079409 (E_RNA) where: Base-Base interactions energy: -600.357 where: short stacking energy: -265.309 Base-Backbone interact. energy: -0.582 local terms energy: -291.140392 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -56.479 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -85.235 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -969.821213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.821213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.621213 (E_RNA) where: Base-Base interactions energy: -548.201 where: short stacking energy: -234.832 Base-Backbone interact. energy: 0.783 local terms energy: -280.202783 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -45.446 tors. eta vs tors. theta energy: -70.474 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -939.900552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.900552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.700552 (E_RNA) where: Base-Base interactions energy: -527.661 where: short stacking energy: -219.564 Base-Backbone interact. energy: -0.442 local terms energy: -269.597829 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -66.300 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -66.053 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -882.366589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.366589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.966589 (E_RNA) where: Base-Base interactions energy: -495.696 where: short stacking energy: -213.695 Base-Backbone interact. energy: 0.652 local terms energy: -246.922974 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -63.814 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -851.411499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.411499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.211499 (E_RNA) where: Base-Base interactions energy: -472.966 where: short stacking energy: -218.633 Base-Backbone interact. energy: 0.861 local terms energy: -237.106334 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -56.012 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -60.559 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -820.786776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.786776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.586776 (E_RNA) where: Base-Base interactions energy: -451.798 where: short stacking energy: -189.190 Base-Backbone interact. energy: -0.228 local terms energy: -226.560922 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -53.194 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -793.069675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.069675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.869675 (E_RNA) where: Base-Base interactions energy: -431.365 where: short stacking energy: -173.713 Base-Backbone interact. energy: 4.541 local terms energy: -224.045514 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -758.920959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.920959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.520959 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -182.142 Base-Backbone interact. energy: -0.406 local terms energy: -198.347364 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1056.631751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.631751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.431751 (E_RNA) where: Base-Base interactions energy: -607.586 where: short stacking energy: -270.790 Base-Backbone interact. energy: 1.669 local terms energy: -308.514326 where: bonds (distance) C4'-P energy: -58.614 bonds (distance) P-C4' energy: -63.696 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -44.259 tors. eta vs tors. theta energy: -78.809 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1052.301465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.301465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.501465 (E_RNA) where: Base-Base interactions energy: -618.111 where: short stacking energy: -275.920 Base-Backbone interact. energy: -0.254 local terms energy: -297.136448 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -62.083 flat angles P-C4'-P energy: -45.481 tors. eta vs tors. theta energy: -84.578 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: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1034.043610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.043610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.043610 (E_RNA) where: Base-Base interactions energy: -590.411 where: short stacking energy: -264.105 Base-Backbone interact. energy: -0.376 local terms energy: -299.257208 where: bonds (distance) C4'-P energy: -56.832 bonds (distance) P-C4' energy: -57.530 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -84.588 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -978.374912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.374912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.374912 (E_RNA) where: Base-Base interactions energy: -551.737 where: short stacking energy: -229.097 Base-Backbone interact. energy: -2.109 local terms energy: -280.529048 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -57.929 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -68.613 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -937.903797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.903797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.703797 (E_RNA) where: Base-Base interactions energy: -549.872 where: short stacking energy: -218.863 Base-Backbone interact. energy: -1.019 local terms energy: -244.813120 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -55.244 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -61.966 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -901.511877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.511877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.111877 (E_RNA) where: Base-Base interactions energy: -502.814 where: short stacking energy: -232.610 Base-Backbone interact. energy: 1.053 local terms energy: -259.350639 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -59.725 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -68.613 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -860.669073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.669073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.269073 (E_RNA) where: Base-Base interactions energy: -470.918 where: short stacking energy: -214.444 Base-Backbone interact. energy: -0.887 local terms energy: -248.464040 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -60.509 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -53.353 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -825.116572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.116572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.116572 (E_RNA) where: Base-Base interactions energy: -463.716 where: short stacking energy: -205.722 Base-Backbone interact. energy: -1.190 local terms energy: -216.210012 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -799.288789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.288789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.688789 (E_RNA) where: Base-Base interactions energy: -434.814 where: short stacking energy: -168.559 Base-Backbone interact. energy: 0.724 local terms energy: -226.599424 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -45.468 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -766.539015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.539015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.739015 (E_RNA) where: Base-Base interactions energy: -416.097 where: short stacking energy: -167.935 Base-Backbone interact. energy: 0.980 local terms energy: -214.621392 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1070.222188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.222188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.022188 (E_RNA) where: Base-Base interactions energy: -609.686 where: short stacking energy: -272.491 Base-Backbone interact. energy: -2.110 local terms energy: -316.226034 where: bonds (distance) C4'-P energy: -60.019 bonds (distance) P-C4' energy: -58.272 flat angles C4'-P-C4' energy: -67.757 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -86.252 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1063.539920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.539920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.339920 (E_RNA) where: Base-Base interactions energy: -613.967 where: short stacking energy: -268.975 Base-Backbone interact. energy: 2.760 local terms energy: -310.132839 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -65.517 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -86.646 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1062.566891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.566891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.366891 (E_RNA) where: Base-Base interactions energy: -618.206 where: short stacking energy: -284.874 Base-Backbone interact. energy: 0.002 local terms energy: -302.162199 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -64.831 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -89.722 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -958.798635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.798635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.598635 (E_RNA) where: Base-Base interactions energy: -541.430 where: short stacking energy: -250.533 Base-Backbone interact. energy: -0.502 local terms energy: -274.667182 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -61.711 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -66.404 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -947.148683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.148683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.948683 (E_RNA) where: Base-Base interactions energy: -534.343 where: short stacking energy: -229.335 Base-Backbone interact. energy: -0.933 local terms energy: -269.671941 where: bonds (distance) C4'-P energy: -53.628 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -67.842 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -852.018814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.018814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.818814 (E_RNA) where: Base-Base interactions energy: -460.742 where: short stacking energy: -192.350 Base-Backbone interact. energy: 0.784 local terms energy: -249.860487 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -59.812 flat angles C4'-P-C4' energy: -53.875 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -56.919 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -863.528327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.528327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.528327 (E_RNA) where: Base-Base interactions energy: -459.612 where: short stacking energy: -202.125 Base-Backbone interact. energy: -0.480 local terms energy: -259.436943 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -58.130 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -822.103358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.103358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.703358 (E_RNA) where: Base-Base interactions energy: -455.748 where: short stacking energy: -200.091 Base-Backbone interact. energy: -1.046 local terms energy: -224.909586 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -58.155 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -784.955998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.955998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.755998 (E_RNA) where: Base-Base interactions energy: -431.519 where: short stacking energy: -173.394 Base-Backbone interact. energy: -0.849 local terms energy: -210.387722 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -740.943617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.943617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.743617 (E_RNA) where: Base-Base interactions energy: -399.212 where: short stacking energy: -148.638 Base-Backbone interact. energy: -2.489 local terms energy: -197.042039 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1079.234603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.234603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.634603 (E_RNA) where: Base-Base interactions energy: -628.443 where: short stacking energy: -279.156 Base-Backbone interact. energy: -0.163 local terms energy: -312.028553 where: bonds (distance) C4'-P energy: -56.683 bonds (distance) P-C4' energy: -62.871 flat angles C4'-P-C4' energy: -65.670 flat angles P-C4'-P energy: -44.211 tors. eta vs tors. theta energy: -82.593 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1069.223146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.223146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.023146 (E_RNA) where: Base-Base interactions energy: -628.065 where: short stacking energy: -280.522 Base-Backbone interact. energy: -1.515 local terms energy: -297.443447 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -62.623 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -87.528 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1023.999787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.999787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.599787 (E_RNA) where: Base-Base interactions energy: -586.232 where: short stacking energy: -250.359 Base-Backbone interact. energy: 0.031 local terms energy: -297.398250 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -62.920 flat angles C4'-P-C4' energy: -64.676 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -76.641 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -966.979746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.979746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.979746 (E_RNA) where: Base-Base interactions energy: -549.059 where: short stacking energy: -247.088 Base-Backbone interact. energy: -0.831 local terms energy: -273.089592 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -76.579 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -941.462232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.462232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.262232 (E_RNA) where: Base-Base interactions energy: -550.221 where: short stacking energy: -220.259 Base-Backbone interact. energy: -0.017 local terms energy: -249.023850 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -64.300 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -861.545339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.545339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.345339 (E_RNA) where: Base-Base interactions energy: -482.158 where: short stacking energy: -214.824 Base-Backbone interact. energy: -1.262 local terms energy: -235.926153 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -54.078 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -803.052143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.052143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.852143 (E_RNA) where: Base-Base interactions energy: -448.022 where: short stacking energy: -188.496 Base-Backbone interact. energy: -2.253 local terms energy: -210.577089 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -810.212380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.212380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.612380 (E_RNA) where: Base-Base interactions energy: -451.211 where: short stacking energy: -180.699 Base-Backbone interact. energy: -0.547 local terms energy: -219.854087 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -784.998191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.998191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.998191 (E_RNA) where: Base-Base interactions energy: -429.287 where: short stacking energy: -179.642 Base-Backbone interact. energy: -0.229 local terms energy: -220.481899 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -43.384 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: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -746.980025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.980025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.580025 (E_RNA) where: Base-Base interactions energy: -408.813 where: short stacking energy: -163.719 Base-Backbone interact. energy: 0.737 local terms energy: -198.504231 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1095.393924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.393924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.193924 (E_RNA) where: Base-Base interactions energy: -644.253 where: short stacking energy: -291.964 Base-Backbone interact. energy: -0.187 local terms energy: -308.754479 where: bonds (distance) C4'-P energy: -56.565 bonds (distance) P-C4' energy: -58.760 flat angles C4'-P-C4' energy: -61.823 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -87.684 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1052.910005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.910005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.910005 (E_RNA) where: Base-Base interactions energy: -614.544 where: short stacking energy: -269.444 Base-Backbone interact. energy: -1.008 local terms energy: -293.358188 where: bonds (distance) C4'-P energy: -54.357 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -43.236 tors. eta vs tors. theta energy: -85.115 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1012.112859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.112859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.112859 (E_RNA) where: Base-Base interactions energy: -593.669 where: short stacking energy: -264.514 Base-Backbone interact. energy: -0.631 local terms energy: -282.812627 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -46.607 tors. eta vs tors. theta energy: -80.274 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -981.520855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.520855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.520855 (E_RNA) where: Base-Base interactions energy: -555.178 where: short stacking energy: -237.212 Base-Backbone interact. energy: 0.733 local terms energy: -283.076577 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -59.869 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -71.732 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -951.396358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.396358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.396358 (E_RNA) where: Base-Base interactions energy: -550.397 where: short stacking energy: -229.635 Base-Backbone interact. energy: -1.057 local terms energy: -255.942630 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -63.286 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -64.055 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -898.870574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.870574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.070574 (E_RNA) where: Base-Base interactions energy: -512.912 where: short stacking energy: -218.172 Base-Backbone interact. energy: 1.351 local terms energy: -250.510387 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -71.055 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -856.960046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.960046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.160046 (E_RNA) where: Base-Base interactions energy: -488.521 where: short stacking energy: -192.809 Base-Backbone interact. energy: -1.048 local terms energy: -230.590817 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -53.256 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: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -824.658345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.658345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.258345 (E_RNA) where: Base-Base interactions energy: -456.068 where: short stacking energy: -184.180 Base-Backbone interact. energy: -1.121 local terms energy: -227.068889 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -802.048362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.048362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.448362 (E_RNA) where: Base-Base interactions energy: -450.851 where: short stacking energy: -189.963 Base-Backbone interact. energy: 2.693 local terms energy: -215.289824 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -726.131213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.131213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.331213 (E_RNA) where: Base-Base interactions energy: -386.736 where: short stacking energy: -153.223 Base-Backbone interact. energy: -1.007 local terms energy: -201.588388 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -35.477 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: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1073.596164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.596164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.596164 (E_RNA) where: Base-Base interactions energy: -613.110 where: short stacking energy: -282.060 Base-Backbone interact. energy: -1.209 local terms energy: -315.276910 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -61.851 flat angles C4'-P-C4' energy: -68.491 flat angles P-C4'-P energy: -51.154 tors. eta vs tors. theta energy: -88.254 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1055.218138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.218138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.018138 (E_RNA) where: Base-Base interactions energy: -617.685 where: short stacking energy: -265.995 Base-Backbone interact. energy: -0.473 local terms energy: -294.860355 where: bonds (distance) C4'-P energy: -61.379 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -64.376 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -76.284 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1017.256913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.256913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.256913 (E_RNA) where: Base-Base interactions energy: -590.238 where: short stacking energy: -274.030 Base-Backbone interact. energy: -0.918 local terms energy: -282.100933 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -63.995 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -81.289 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -960.429173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.429173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.029173 (E_RNA) where: Base-Base interactions energy: -565.006 where: short stacking energy: -242.990 Base-Backbone interact. energy: 1.526 local terms energy: -256.548712 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -66.455 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -956.217257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.217257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.217257 (E_RNA) where: Base-Base interactions energy: -550.837 where: short stacking energy: -229.463 Base-Backbone interact. energy: -2.063 local terms energy: -259.317777 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -71.371 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -893.539911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.539911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.939911 (E_RNA) where: Base-Base interactions energy: -485.404 where: short stacking energy: -212.804 Base-Backbone interact. energy: -1.480 local terms energy: -268.056259 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -42.872 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -824.158096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.158096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.958096 (E_RNA) where: Base-Base interactions energy: -459.432 where: short stacking energy: -188.922 Base-Backbone interact. energy: -1.624 local terms energy: -220.902727 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -57.851 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -803.648100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.648100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.448100 (E_RNA) where: Base-Base interactions energy: -458.671 where: short stacking energy: -192.593 Base-Backbone interact. energy: -0.137 local terms energy: -202.640445 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -52.788 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -813.134800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.134800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.734800 (E_RNA) where: Base-Base interactions energy: -451.172 where: short stacking energy: -189.546 Base-Backbone interact. energy: -0.731 local terms energy: -220.832413 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -59.670 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -697.488014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.488014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.288014 (E_RNA) where: Base-Base interactions energy: -367.110 where: short stacking energy: -140.343 Base-Backbone interact. energy: 1.386 local terms energy: -198.564947 where: bonds (distance) C4'-P energy: -51.382 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1069.475206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.475206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.275206 (E_RNA) where: Base-Base interactions energy: -616.995 where: short stacking energy: -273.933 Base-Backbone interact. energy: -0.912 local terms energy: -309.368238 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -53.567 tors. eta vs tors. theta energy: -86.464 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1073.007715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.007715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.807715 (E_RNA) where: Base-Base interactions energy: -622.132 where: short stacking energy: -277.465 Base-Backbone interact. energy: -0.716 local terms energy: -307.959616 where: bonds (distance) C4'-P energy: -57.777 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -67.082 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -86.999 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1023.048912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.048912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.848912 (E_RNA) where: Base-Base interactions energy: -589.905 where: short stacking energy: -263.502 Base-Backbone interact. energy: -0.379 local terms energy: -290.564875 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -65.491 flat angles C4'-P-C4' energy: -57.665 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -80.301 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -969.019626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.019626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.619626 (E_RNA) where: Base-Base interactions energy: -562.616 where: short stacking energy: -226.163 Base-Backbone interact. energy: -0.710 local terms energy: -265.293197 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -65.728 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -64.535 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -926.570979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.570979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.370979 (E_RNA) where: Base-Base interactions energy: -521.409 where: short stacking energy: -237.463 Base-Backbone interact. energy: -0.293 local terms energy: -262.668898 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -75.151 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -901.525694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.525694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.125694 (E_RNA) where: Base-Base interactions energy: -515.735 where: short stacking energy: -211.388 Base-Backbone interact. energy: -1.919 local terms energy: -243.471888 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -60.211 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -849.296480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.296480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.496480 (E_RNA) where: Base-Base interactions energy: -482.170 where: short stacking energy: -203.593 Base-Backbone interact. energy: -1.050 local terms energy: -229.276443 where: bonds (distance) C4'-P energy: -55.548 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -51.127 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: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -795.996003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.996003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.796003 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -182.158 Base-Backbone interact. energy: -0.753 local terms energy: -222.605631 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -771.227608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.227608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.027608 (E_RNA) where: Base-Base interactions energy: -420.160 where: short stacking energy: -164.476 Base-Backbone interact. energy: 0.030 local terms energy: -208.897343 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -40.241 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -781.309035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.309035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.709035 (E_RNA) where: Base-Base interactions energy: -438.022 where: short stacking energy: -171.561 Base-Backbone interact. energy: 1.047 local terms energy: -205.734146 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1079.213854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.213854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.213854 (E_RNA) where: Base-Base interactions energy: -624.688 where: short stacking energy: -275.553 Base-Backbone interact. energy: 0.165 local terms energy: -310.691118 where: bonds (distance) C4'-P energy: -58.311 bonds (distance) P-C4' energy: -59.368 flat angles C4'-P-C4' energy: -63.300 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -88.182 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1048.133217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.133217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.933217 (E_RNA) where: Base-Base interactions energy: -611.082 where: short stacking energy: -279.076 Base-Backbone interact. energy: -0.024 local terms energy: -294.827320 where: bonds (distance) C4'-P energy: -60.655 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -83.207 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1019.299743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.299743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.899743 (E_RNA) where: Base-Base interactions energy: -593.806 where: short stacking energy: -250.083 Base-Backbone interact. energy: -0.373 local terms energy: -284.720257 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -46.439 tors. eta vs tors. theta energy: -83.026 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -970.833977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.833977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.833977 (E_RNA) where: Base-Base interactions energy: -534.328 where: short stacking energy: -228.306 Base-Backbone interact. energy: -1.279 local terms energy: -291.226217 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -61.100 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -76.142 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -937.473378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.473378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.273378 (E_RNA) where: Base-Base interactions energy: -528.768 where: short stacking energy: -237.650 Base-Backbone interact. energy: 0.332 local terms energy: -266.837657 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -73.876 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -910.701154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.701154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.301154 (E_RNA) where: Base-Base interactions energy: -514.837 where: short stacking energy: -218.813 Base-Backbone interact. energy: -0.912 local terms energy: -254.552976 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -67.808 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -847.354850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.354850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.754850 (E_RNA) where: Base-Base interactions energy: -474.979 where: short stacking energy: -201.040 Base-Backbone interact. energy: -0.534 local terms energy: -233.242241 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -799.595276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.595276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.395276 (E_RNA) where: Base-Base interactions energy: -432.606 where: short stacking energy: -176.100 Base-Backbone interact. energy: -3.230 local terms energy: -221.559508 where: bonds (distance) C4'-P energy: -53.453 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -781.706451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.706451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.506451 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.784 local terms energy: -224.307070 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -782.982463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.982463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.582463 (E_RNA) where: Base-Base interactions energy: -433.235 where: short stacking energy: -180.346 Base-Backbone interact. energy: 1.701 local terms energy: -211.048072 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1091.737214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.737214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.537214 (E_RNA) where: Base-Base interactions energy: -642.076 where: short stacking energy: -288.397 Base-Backbone interact. energy: -0.149 local terms energy: -307.311612 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -66.880 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -91.751 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1049.485930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.485930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.285930 (E_RNA) where: Base-Base interactions energy: -599.540 where: short stacking energy: -266.435 Base-Backbone interact. energy: 0.573 local terms energy: -308.319660 where: bonds (distance) C4'-P energy: -58.738 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -69.383 flat angles P-C4'-P energy: -51.426 tors. eta vs tors. theta energy: -85.884 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1025.344667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.344667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.144667 (E_RNA) where: Base-Base interactions energy: -591.095 where: short stacking energy: -274.577 Base-Backbone interact. energy: 0.034 local terms energy: -292.083391 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -61.820 flat angles C4'-P-C4' energy: -63.738 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -80.459 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -976.066272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.066272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.066272 (E_RNA) where: Base-Base interactions energy: -543.599 where: short stacking energy: -247.656 Base-Backbone interact. energy: -1.319 local terms energy: -287.148716 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -64.161 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -74.018 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -918.492965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.492965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.492965 (E_RNA) where: Base-Base interactions energy: -520.492 where: short stacking energy: -206.819 Base-Backbone interact. energy: -1.529 local terms energy: -252.471943 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -56.171 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -897.999420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.999420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.799420 (E_RNA) where: Base-Base interactions energy: -496.933 where: short stacking energy: -209.113 Base-Backbone interact. energy: -1.108 local terms energy: -257.758552 where: bonds (distance) C4'-P energy: -54.192 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -64.247 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -885.675364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.675364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.675364 (E_RNA) where: Base-Base interactions energy: -501.545 where: short stacking energy: -200.408 Base-Backbone interact. energy: -2.177 local terms energy: -237.953864 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -54.411 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -793.637405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.637405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.237405 (E_RNA) where: Base-Base interactions energy: -414.855 where: short stacking energy: -176.832 Base-Backbone interact. energy: -1.560 local terms energy: -236.822996 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -788.038577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.038577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.038577 (E_RNA) where: Base-Base interactions energy: -430.781 where: short stacking energy: -183.173 Base-Backbone interact. energy: -0.468 local terms energy: -221.788976 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -778.534046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.534046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.134046 (E_RNA) where: Base-Base interactions energy: -409.498 where: short stacking energy: -162.385 Base-Backbone interact. energy: 0.018 local terms energy: -228.654249 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1091.111196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.111196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.511196 (E_RNA) where: Base-Base interactions energy: -636.153 where: short stacking energy: -280.907 Base-Backbone interact. energy: -0.214 local terms energy: -316.144093 where: bonds (distance) C4'-P energy: -62.241 bonds (distance) P-C4' energy: -59.828 flat angles C4'-P-C4' energy: -64.747 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -88.782 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1043.003237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.003237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.803237 (E_RNA) where: Base-Base interactions energy: -589.302 where: short stacking energy: -263.891 Base-Backbone interact. energy: -0.043 local terms energy: -311.458503 where: bonds (distance) C4'-P energy: -57.136 bonds (distance) P-C4' energy: -58.130 flat angles C4'-P-C4' energy: -67.964 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -85.830 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1004.994484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.994484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.594484 (E_RNA) where: Base-Base interactions energy: -565.586 where: short stacking energy: -259.016 Base-Backbone interact. energy: -0.497 local terms energy: -298.512310 where: bonds (distance) C4'-P energy: -55.730 bonds (distance) P-C4' energy: -60.794 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -43.040 tors. eta vs tors. theta energy: -82.880 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -989.008598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.008598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.808598 (E_RNA) where: Base-Base interactions energy: -572.850 where: short stacking energy: -250.943 Base-Backbone interact. energy: -1.366 local terms energy: -281.592982 where: bonds (distance) C4'-P energy: -63.048 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -66.669 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -960.471752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.471752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.071752 (E_RNA) where: Base-Base interactions energy: -568.473 where: short stacking energy: -234.941 Base-Backbone interact. energy: -0.090 local terms energy: -251.509010 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -69.136 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -873.511972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.511972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.511972 (E_RNA) where: Base-Base interactions energy: -485.484 where: short stacking energy: -210.563 Base-Backbone interact. energy: -0.838 local terms energy: -243.190364 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -53.325 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -861.913411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.913411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.513411 (E_RNA) where: Base-Base interactions energy: -485.604 where: short stacking energy: -203.222 Base-Backbone interact. energy: -1.410 local terms energy: -234.500064 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -53.936 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -803.955379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.955379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.355379 (E_RNA) where: Base-Base interactions energy: -443.347 where: short stacking energy: -187.263 Base-Backbone interact. energy: 0.312 local terms energy: -222.320864 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -778.830969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.830969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.430969 (E_RNA) where: Base-Base interactions energy: -415.817 where: short stacking energy: -180.208 Base-Backbone interact. energy: -0.244 local terms energy: -222.369961 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -730.039367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.039367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.639367 (E_RNA) where: Base-Base interactions energy: -387.919 where: short stacking energy: -150.576 Base-Backbone interact. energy: 1.378 local terms energy: -203.098511 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1071.333846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.333846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.133846 (E_RNA) where: Base-Base interactions energy: -608.025 where: short stacking energy: -274.117 Base-Backbone interact. energy: -1.093 local terms energy: -320.016309 where: bonds (distance) C4'-P energy: -62.645 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -66.832 flat angles P-C4'-P energy: -47.063 tors. eta vs tors. theta energy: -87.516 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1070.863991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.863991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.663991 (E_RNA) where: Base-Base interactions energy: -626.384 where: short stacking energy: -279.446 Base-Backbone interact. energy: -0.034 local terms energy: -302.245745 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -62.458 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -86.180 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1007.084500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.084500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.084500 (E_RNA) where: Base-Base interactions energy: -601.896 where: short stacking energy: -254.404 Base-Backbone interact. energy: -0.118 local terms energy: -261.070135 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -66.107 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1012.760506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.760506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.560506 (E_RNA) where: Base-Base interactions energy: -577.241 where: short stacking energy: -265.025 Base-Backbone interact. energy: -0.610 local terms energy: -292.709577 where: bonds (distance) C4'-P energy: -55.058 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -47.857 tors. eta vs tors. theta energy: -75.890 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -966.007753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.007753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.407753 (E_RNA) where: Base-Base interactions energy: -551.211 where: short stacking energy: -242.793 Base-Backbone interact. energy: -0.969 local terms energy: -275.227563 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -63.853 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -75.566 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -893.072888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.072888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.672888 (E_RNA) where: Base-Base interactions energy: -497.359 where: short stacking energy: -217.027 Base-Backbone interact. energy: -0.956 local terms energy: -254.357599 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -61.985 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -58.231 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -864.722089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.722089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.322089 (E_RNA) where: Base-Base interactions energy: -486.454 where: short stacking energy: -201.715 Base-Backbone interact. energy: 0.023 local terms energy: -237.890583 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -55.447 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -800.664612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.664612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.664612 (E_RNA) where: Base-Base interactions energy: -444.928 where: short stacking energy: -175.598 Base-Backbone interact. energy: 0.998 local terms energy: -221.734821 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -797.535770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.535770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.935770 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -180.115 Base-Backbone interact. energy: 0.813 local terms energy: -225.753935 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -55.545 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -677.669216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.669216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.469216 (E_RNA) where: Base-Base interactions energy: -361.733 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.666 local terms energy: -191.070676 where: bonds (distance) C4'-P energy: -57.037 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -19.747 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: 67 Temperature: 0.900000 Total energy: -1041.656480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.656480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.656480 (E_RNA) where: Base-Base interactions energy: -604.226 where: short stacking energy: -270.814 Base-Backbone interact. energy: -0.361 local terms energy: -293.069328 where: bonds (distance) C4'-P energy: -56.285 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -65.772 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -74.036 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1037.119315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.119315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.919315 (E_RNA) where: Base-Base interactions energy: -601.641 where: short stacking energy: -261.041 Base-Backbone interact. energy: -0.302 local terms energy: -292.975906 where: bonds (distance) C4'-P energy: -58.986 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -62.645 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -77.085 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1021.650916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.650916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.250916 (E_RNA) where: Base-Base interactions energy: -606.659 where: short stacking energy: -273.319 Base-Backbone interact. energy: -0.095 local terms energy: -274.496521 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -59.221 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -77.910 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1006.575901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.575901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.175901 (E_RNA) where: Base-Base interactions energy: -573.900 where: short stacking energy: -269.350 Base-Backbone interact. energy: -0.102 local terms energy: -292.173289 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -61.071 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -84.304 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -949.723047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.723047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.523047 (E_RNA) where: Base-Base interactions energy: -545.157 where: short stacking energy: -240.952 Base-Backbone interact. energy: -0.417 local terms energy: -261.949189 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -71.897 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -912.855075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.855075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.455075 (E_RNA) where: Base-Base interactions energy: -523.903 where: short stacking energy: -218.069 Base-Backbone interact. energy: 0.066 local terms energy: -248.618410 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -62.955 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -861.927396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.927396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.727396 (E_RNA) where: Base-Base interactions energy: -469.377 where: short stacking energy: -193.298 Base-Backbone interact. energy: -0.123 local terms energy: -250.227290 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -56.058 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -800.487365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.487365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.887365 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.153 local terms energy: -229.148334 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -822.152683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.152683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.952683 (E_RNA) where: Base-Base interactions energy: -438.762 where: short stacking energy: -193.798 Base-Backbone interact. energy: -0.154 local terms energy: -241.035826 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -691.806100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.806100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.406100 (E_RNA) where: Base-Base interactions energy: -376.469 where: short stacking energy: -154.514 Base-Backbone interact. energy: 2.173 local terms energy: -195.109439 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: -122.400 (S_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: 68 Temperature: 0.900000 Total energy: -1052.333596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.333596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.933596 (E_RNA) where: Base-Base interactions energy: -594.619 where: short stacking energy: -274.340 Base-Backbone interact. energy: -0.844 local terms energy: -316.471212 where: bonds (distance) C4'-P energy: -58.782 bonds (distance) P-C4' energy: -59.338 flat angles C4'-P-C4' energy: -65.977 flat angles P-C4'-P energy: -45.311 tors. eta vs tors. theta energy: -87.062 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1042.836054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.836054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.636054 (E_RNA) where: Base-Base interactions energy: -610.377 where: short stacking energy: -267.977 Base-Backbone interact. energy: 0.354 local terms energy: -290.612480 where: bonds (distance) C4'-P energy: -54.571 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -63.458 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -79.888 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1003.173145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.173145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.973145 (E_RNA) where: Base-Base interactions energy: -582.147 where: short stacking energy: -267.005 Base-Backbone interact. energy: -0.621 local terms energy: -278.204953 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -57.877 flat angles C4'-P-C4' energy: -63.721 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -78.270 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1010.005561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.005561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.005561 (E_RNA) where: Base-Base interactions energy: -593.089 where: short stacking energy: -244.109 Base-Backbone interact. energy: -1.774 local terms energy: -271.143291 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -57.845 flat angles C4'-P-C4' energy: -61.098 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -74.867 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -970.020516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.020516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.620516 (E_RNA) where: Base-Base interactions energy: -555.444 where: short stacking energy: -241.645 Base-Backbone interact. energy: -0.355 local terms energy: -273.821938 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -63.463 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -76.255 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -906.668689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.668689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.868689 (E_RNA) where: Base-Base interactions energy: -506.005 where: short stacking energy: -217.057 Base-Backbone interact. energy: -0.263 local terms energy: -263.600496 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -39.673 tors. eta vs tors. theta energy: -61.060 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -864.468547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.468547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.068547 (E_RNA) where: Base-Base interactions energy: -489.400 where: short stacking energy: -214.825 Base-Backbone interact. energy: -0.095 local terms energy: -234.573687 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -63.585 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -834.514223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.514223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.514223 (E_RNA) where: Base-Base interactions energy: -442.731 where: short stacking energy: -176.683 Base-Backbone interact. energy: -2.321 local terms energy: -245.461482 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -56.249 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -804.366247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.366247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.766247 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -187.724 Base-Backbone interact. energy: -0.626 local terms energy: -234.278405 where: bonds (distance) C4'-P energy: -50.984 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -58.511 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -711.646757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.646757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.846757 (E_RNA) where: Base-Base interactions energy: -382.893 where: short stacking energy: -157.022 Base-Backbone interact. energy: -1.042 local terms energy: -199.912128 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1067.665156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.665156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.665156 (E_RNA) where: Base-Base interactions energy: -596.367 where: short stacking energy: -269.364 Base-Backbone interact. energy: -0.523 local terms energy: -326.774936 where: bonds (distance) C4'-P energy: -59.320 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -68.644 flat angles P-C4'-P energy: -53.180 tors. eta vs tors. theta energy: -86.331 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1035.975183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.975183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.775183 (E_RNA) where: Base-Base interactions energy: -596.377 where: short stacking energy: -262.432 Base-Backbone interact. energy: -0.322 local terms energy: -297.076896 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -57.237 flat angles C4'-P-C4' energy: -60.779 flat angles P-C4'-P energy: -44.178 tors. eta vs tors. theta energy: -77.385 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1002.994142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.994142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.794142 (E_RNA) where: Base-Base interactions energy: -561.060 where: short stacking energy: -248.201 Base-Backbone interact. energy: -0.247 local terms energy: -299.486746 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -63.982 flat angles P-C4'-P energy: -46.224 tors. eta vs tors. theta energy: -82.884 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1023.468904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.468904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.668904 (E_RNA) where: Base-Base interactions energy: -587.506 where: short stacking energy: -269.906 Base-Backbone interact. energy: -0.579 local terms energy: -298.584688 where: bonds (distance) C4'-P energy: -54.758 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -61.638 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -86.582 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -983.649711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.649711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.449711 (E_RNA) where: Base-Base interactions energy: -574.108 where: short stacking energy: -244.666 Base-Backbone interact. energy: -1.158 local terms energy: -266.183501 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -72.638 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -848.817374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.817374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.617374 (E_RNA) where: Base-Base interactions energy: -460.308 where: short stacking energy: -190.227 Base-Backbone interact. energy: -0.671 local terms energy: -245.637838 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -871.458857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.458857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.258857 (E_RNA) where: Base-Base interactions energy: -498.205 where: short stacking energy: -204.279 Base-Backbone interact. energy: 0.368 local terms energy: -231.421700 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -57.679 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -813.273004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.273004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.673004 (E_RNA) where: Base-Base interactions energy: -445.568 where: short stacking energy: -182.163 Base-Backbone interact. energy: -0.217 local terms energy: -228.887685 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -772.997235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.997235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.597235 (E_RNA) where: Base-Base interactions energy: -410.669 where: short stacking energy: -176.590 Base-Backbone interact. energy: -0.250 local terms energy: -221.677826 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -695.093715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.093715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.093715 (E_RNA) where: Base-Base interactions energy: -378.587 where: short stacking energy: -154.949 Base-Backbone interact. energy: 1.144 local terms energy: -191.650889 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1074.019630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.019630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.419630 (E_RNA) where: Base-Base interactions energy: -619.384 where: short stacking energy: -276.407 Base-Backbone interact. energy: 2.007 local terms energy: -318.042421 where: bonds (distance) C4'-P energy: -60.262 bonds (distance) P-C4' energy: -59.615 flat angles C4'-P-C4' energy: -67.819 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -87.157 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1030.200872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.200872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.000872 (E_RNA) where: Base-Base interactions energy: -583.574 where: short stacking energy: -263.774 Base-Backbone interact. energy: -0.430 local terms energy: -303.997159 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -63.885 flat angles P-C4'-P energy: -49.666 tors. eta vs tors. theta energy: -81.955 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1041.148896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.148896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.548896 (E_RNA) where: Base-Base interactions energy: -611.626 where: short stacking energy: -256.355 Base-Backbone interact. energy: -0.402 local terms energy: -290.520559 where: bonds (distance) C4'-P energy: -56.998 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -65.871 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -79.575 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -993.262812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.262812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.062812 (E_RNA) where: Base-Base interactions energy: -562.758 where: short stacking energy: -244.708 Base-Backbone interact. energy: -0.320 local terms energy: -287.984874 where: bonds (distance) C4'-P energy: -53.533 bonds (distance) P-C4' energy: -59.166 flat angles C4'-P-C4' energy: -62.506 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -76.782 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -962.102090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.102090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.102090 (E_RNA) where: Base-Base interactions energy: -553.089 where: short stacking energy: -240.916 Base-Backbone interact. energy: -0.183 local terms energy: -264.829979 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -62.215 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -74.525 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -868.475756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.475756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.075756 (E_RNA) where: Base-Base interactions energy: -471.678 where: short stacking energy: -202.796 Base-Backbone interact. energy: 1.682 local terms energy: -258.079584 where: bonds (distance) C4'-P energy: -57.312 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -63.701 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -862.655397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.655397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.255397 (E_RNA) where: Base-Base interactions energy: -488.988 where: short stacking energy: -198.361 Base-Backbone interact. energy: -2.250 local terms energy: -231.017157 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -58.897 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -805.554876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.554876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.954876 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -177.196 Base-Backbone interact. energy: -1.258 local terms energy: -234.660151 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -702.752975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.752975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.952975 (E_RNA) where: Base-Base interactions energy: -380.495 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.784 local terms energy: -193.674538 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -758.998130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.998130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.598130 (E_RNA) where: Base-Base interactions energy: -426.133 where: short stacking energy: -177.599 Base-Backbone interact. energy: 0.442 local terms energy: -192.906778 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1079.965234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.965234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.965234 (E_RNA) where: Base-Base interactions energy: -636.053 where: short stacking energy: -269.193 Base-Backbone interact. energy: -0.693 local terms energy: -299.218886 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -66.520 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -87.447 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1087.156568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.156568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.156568 (E_RNA) where: Base-Base interactions energy: -654.344 where: short stacking energy: -282.621 Base-Backbone interact. energy: -0.554 local terms energy: -288.258453 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -59.619 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -81.756 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1024.693227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.693227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.693227 (E_RNA) where: Base-Base interactions energy: -584.858 where: short stacking energy: -257.342 Base-Backbone interact. energy: 0.015 local terms energy: -295.850351 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -61.113 flat angles C4'-P-C4' energy: -68.416 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -77.663 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -974.770529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.770529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.570529 (E_RNA) where: Base-Base interactions energy: -540.341 where: short stacking energy: -236.417 Base-Backbone interact. energy: -1.767 local terms energy: -290.462078 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -69.621 flat angles P-C4'-P energy: -43.589 tors. eta vs tors. theta energy: -73.789 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -951.629229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.629229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.029229 (E_RNA) where: Base-Base interactions energy: -544.567 where: short stacking energy: -253.209 Base-Backbone interact. energy: -0.052 local terms energy: -268.409993 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -64.517 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -73.056 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -909.877741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.877741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.477741 (E_RNA) where: Base-Base interactions energy: -520.118 where: short stacking energy: -228.438 Base-Backbone interact. energy: -0.793 local terms energy: -248.566387 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -60.536 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -66.297 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -855.775596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.775596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.575596 (E_RNA) where: Base-Base interactions energy: -483.488 where: short stacking energy: -184.523 Base-Backbone interact. energy: -0.644 local terms energy: -229.443653 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -775.261091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.261091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.061091 (E_RNA) where: Base-Base interactions energy: -405.872 where: short stacking energy: -153.155 Base-Backbone interact. energy: -0.925 local terms energy: -226.263965 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -58.676 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -714.237214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.237214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.037214 (E_RNA) where: Base-Base interactions energy: -388.511 where: short stacking energy: -167.620 Base-Backbone interact. energy: -1.792 local terms energy: -199.734153 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -792.676055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.676055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.676055 (E_RNA) where: Base-Base interactions energy: -421.053 where: short stacking energy: -165.184 Base-Backbone interact. energy: -1.022 local terms energy: -226.601498 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1090.597139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.597139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.597139 (E_RNA) where: Base-Base interactions energy: -630.014 where: short stacking energy: -269.115 Base-Backbone interact. energy: 0.519 local terms energy: -317.101373 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -65.314 flat angles C4'-P-C4' energy: -62.798 flat angles P-C4'-P energy: -45.370 tors. eta vs tors. theta energy: -89.438 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1060.926885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.926885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.726885 (E_RNA) where: Base-Base interactions energy: -600.265 where: short stacking energy: -280.781 Base-Backbone interact. energy: 0.656 local terms energy: -319.118184 where: bonds (distance) C4'-P energy: -59.653 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -46.620 tors. eta vs tors. theta energy: -94.382 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1016.756217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.756217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.756217 (E_RNA) where: Base-Base interactions energy: -590.726 where: short stacking energy: -266.261 Base-Backbone interact. energy: -0.421 local terms energy: -281.608989 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -59.887 flat angles C4'-P-C4' energy: -56.936 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -83.208 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -998.835260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.835260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.435260 (E_RNA) where: Base-Base interactions energy: -584.495 where: short stacking energy: -257.790 Base-Backbone interact. energy: -0.301 local terms energy: -273.638816 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -66.828 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -85.187 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -904.901168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.901168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.901168 (E_RNA) where: Base-Base interactions energy: -506.023 where: short stacking energy: -216.905 Base-Backbone interact. energy: -1.192 local terms energy: -253.685960 where: bonds (distance) C4'-P energy: -55.978 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -58.686 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -927.576964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.576964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.376964 (E_RNA) where: Base-Base interactions energy: -514.707 where: short stacking energy: -223.542 Base-Backbone interact. energy: 0.467 local terms energy: -271.136426 where: bonds (distance) C4'-P energy: -60.329 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -60.419 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -847.165053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.165053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.565053 (E_RNA) where: Base-Base interactions energy: -486.381 where: short stacking energy: -203.501 Base-Backbone interact. energy: 0.137 local terms energy: -222.320841 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -54.360 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -790.364759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.364759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.164759 (E_RNA) where: Base-Base interactions energy: -419.948 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.074 local terms energy: -228.142590 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -57.100 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -783.978530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.978530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.378530 (E_RNA) where: Base-Base interactions energy: -422.492 where: short stacking energy: -173.947 Base-Backbone interact. energy: -0.669 local terms energy: -222.217879 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -733.114754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.114754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.114754 (E_RNA) where: Base-Base interactions energy: -394.172 where: short stacking energy: -180.189 Base-Backbone interact. energy: -0.309 local terms energy: -212.633623 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -48.151 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: 73 Temperature: 0.900000 Total energy: -1088.464235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.464235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.464235 (E_RNA) where: Base-Base interactions energy: -637.815 where: short stacking energy: -270.547 Base-Backbone interact. energy: -0.287 local terms energy: -306.362195 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -57.561 flat angles P-C4'-P energy: -50.001 tors. eta vs tors. theta energy: -82.490 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1058.752217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.752217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.352217 (E_RNA) where: Base-Base interactions energy: -622.461 where: short stacking energy: -296.474 Base-Backbone interact. energy: -0.772 local terms energy: -295.118993 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -66.760 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -90.076 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1004.493522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.493522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.293522 (E_RNA) where: Base-Base interactions energy: -569.489 where: short stacking energy: -271.918 Base-Backbone interact. energy: -0.965 local terms energy: -291.838852 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -87.731 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1022.525325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.525325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.325325 (E_RNA) where: Base-Base interactions energy: -587.646 where: short stacking energy: -264.500 Base-Backbone interact. energy: -0.455 local terms energy: -292.224577 where: bonds (distance) C4'-P energy: -57.809 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -58.807 flat angles P-C4'-P energy: -46.954 tors. eta vs tors. theta energy: -81.158 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -907.971248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.971248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.371248 (E_RNA) where: Base-Base interactions energy: -531.925 where: short stacking energy: -214.043 Base-Backbone interact. energy: -0.333 local terms energy: -237.112797 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -920.461741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.461741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.861741 (E_RNA) where: Base-Base interactions energy: -518.946 where: short stacking energy: -224.146 Base-Backbone interact. energy: -0.362 local terms energy: -262.553993 where: bonds (distance) C4'-P energy: -58.962 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -864.245984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.245984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.245984 (E_RNA) where: Base-Base interactions energy: -494.840 where: short stacking energy: -198.839 Base-Backbone interact. energy: -0.595 local terms energy: -224.811529 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -53.789 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -790.859850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.859850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.659850 (E_RNA) where: Base-Base interactions energy: -440.981 where: short stacking energy: -201.626 Base-Backbone interact. energy: 1.079 local terms energy: -208.757552 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -802.571709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.571709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.371709 (E_RNA) where: Base-Base interactions energy: -456.505 where: short stacking energy: -178.235 Base-Backbone interact. energy: -2.283 local terms energy: -210.583876 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -708.566575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.566575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.566575 (E_RNA) where: Base-Base interactions energy: -388.947 where: short stacking energy: -149.776 Base-Backbone interact. energy: -2.017 local terms energy: -182.602590 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -28.432 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: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1114.246345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.246345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.246345 (E_RNA) where: Base-Base interactions energy: -665.904 where: short stacking energy: -289.108 Base-Backbone interact. energy: 0.227 local terms energy: -304.569918 where: bonds (distance) C4'-P energy: -56.210 bonds (distance) P-C4' energy: -59.568 flat angles C4'-P-C4' energy: -64.991 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -83.758 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1069.851780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.851780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.851780 (E_RNA) where: Base-Base interactions energy: -627.631 where: short stacking energy: -296.076 Base-Backbone interact. energy: 0.946 local terms energy: -299.167436 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -61.427 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -88.296 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1024.494211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.494211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.494211 (E_RNA) where: Base-Base interactions energy: -586.388 where: short stacking energy: -261.059 Base-Backbone interact. energy: -0.159 local terms energy: -293.946533 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -82.623 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1004.554297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.554297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.554297 (E_RNA) where: Base-Base interactions energy: -580.248 where: short stacking energy: -262.345 Base-Backbone interact. energy: -0.084 local terms energy: -280.222106 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -76.730 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -902.803394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.803394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.603394 (E_RNA) where: Base-Base interactions energy: -517.808 where: short stacking energy: -215.567 Base-Backbone interact. energy: 0.358 local terms energy: -243.152527 where: bonds (distance) C4'-P energy: -53.085 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -926.336984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.336984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.336984 (E_RNA) where: Base-Base interactions energy: -505.515 where: short stacking energy: -234.253 Base-Backbone interact. energy: -0.646 local terms energy: -276.176153 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -70.870 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -818.992599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.992599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.992599 (E_RNA) where: Base-Base interactions energy: -452.864 where: short stacking energy: -188.006 Base-Backbone interact. energy: -0.594 local terms energy: -221.534376 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -873.866957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.866957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.266957 (E_RNA) where: Base-Base interactions energy: -488.172 where: short stacking energy: -204.060 Base-Backbone interact. energy: 0.929 local terms energy: -248.023935 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -779.900960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.900960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.500960 (E_RNA) where: Base-Base interactions energy: -451.259 where: short stacking energy: -196.505 Base-Backbone interact. energy: 2.350 local terms energy: -199.592010 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -780.778365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.778365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.378365 (E_RNA) where: Base-Base interactions energy: -425.689 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.355 local terms energy: -214.334316 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1111.674044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.674044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.674044 (E_RNA) where: Base-Base interactions energy: -658.687 where: short stacking energy: -282.267 Base-Backbone interact. energy: -0.520 local terms energy: -308.466835 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -62.183 flat angles C4'-P-C4' energy: -65.274 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -85.142 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1056.681040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.681040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.081040 (E_RNA) where: Base-Base interactions energy: -611.769 where: short stacking energy: -283.433 Base-Backbone interact. energy: -1.366 local terms energy: -304.946780 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -59.470 flat angles C4'-P-C4' energy: -61.218 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -83.132 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1027.149310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.149310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.949310 (E_RNA) where: Base-Base interactions energy: -577.940 where: short stacking energy: -270.040 Base-Backbone interact. energy: -0.194 local terms energy: -306.816142 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -65.681 flat angles P-C4'-P energy: -47.190 tors. eta vs tors. theta energy: -90.252 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -965.418109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.418109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.418109 (E_RNA) where: Base-Base interactions energy: -551.265 where: short stacking energy: -248.591 Base-Backbone interact. energy: -0.219 local terms energy: -269.933440 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -77.622 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -916.661477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.661477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.061477 (E_RNA) where: Base-Base interactions energy: -506.270 where: short stacking energy: -218.504 Base-Backbone interact. energy: 1.134 local terms energy: -272.925576 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -45.490 tors. eta vs tors. theta energy: -62.828 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -910.224421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.224421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.624421 (E_RNA) where: Base-Base interactions energy: -503.145 where: short stacking energy: -218.720 Base-Backbone interact. energy: 0.079 local terms energy: -268.559015 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -69.277 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -847.083210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.083210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.883210 (E_RNA) where: Base-Base interactions energy: -472.836 where: short stacking energy: -203.481 Base-Backbone interact. energy: -0.232 local terms energy: -231.815656 where: bonds (distance) C4'-P energy: -58.246 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -870.542089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.542089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.342089 (E_RNA) where: Base-Base interactions energy: -480.186 where: short stacking energy: -202.956 Base-Backbone interact. energy: -1.912 local terms energy: -246.243556 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -63.256 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -760.123649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.123649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.723649 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -176.176 Base-Backbone interact. energy: -0.572 local terms energy: -209.930716 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -35.997 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: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -746.720456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.720456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.920456 (E_RNA) where: Base-Base interactions energy: -404.717 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.812 local terms energy: -204.391364 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1099.528353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.528353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.328353 (E_RNA) where: Base-Base interactions energy: -639.071 where: short stacking energy: -273.624 Base-Backbone interact. energy: -0.526 local terms energy: -317.731865 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -60.812 flat angles C4'-P-C4' energy: -69.172 flat angles P-C4'-P energy: -48.446 tors. eta vs tors. theta energy: -80.948 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1037.667628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.667628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.667628 (E_RNA) where: Base-Base interactions energy: -601.848 where: short stacking energy: -280.935 Base-Backbone interact. energy: -0.634 local terms energy: -291.186393 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -63.068 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -80.000 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1031.958306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.958306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.958306 (E_RNA) where: Base-Base interactions energy: -603.310 where: short stacking energy: -267.912 Base-Backbone interact. energy: 1.262 local terms energy: -285.910233 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -58.441 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -40.305 tors. eta vs tors. theta energy: -86.137 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -967.908341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.908341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.908341 (E_RNA) where: Base-Base interactions energy: -533.404 where: short stacking energy: -236.097 Base-Backbone interact. energy: -1.002 local terms energy: -289.502784 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -57.759 flat angles C4'-P-C4' energy: -66.510 flat angles P-C4'-P energy: -45.875 tors. eta vs tors. theta energy: -71.708 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -963.233172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.233172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.633172 (E_RNA) where: Base-Base interactions energy: -550.411 where: short stacking energy: -252.078 Base-Backbone interact. energy: -0.562 local terms energy: -273.660304 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -66.918 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -78.322 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -877.060798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.060798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.460798 (E_RNA) where: Base-Base interactions energy: -492.644 where: short stacking energy: -210.070 Base-Backbone interact. energy: 1.231 local terms energy: -247.047783 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -40.283 tors. eta vs tors. theta energy: -63.080 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -878.163651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.163651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.763651 (E_RNA) where: Base-Base interactions energy: -478.801 where: short stacking energy: -204.439 Base-Backbone interact. energy: 4.096 local terms energy: -263.059147 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -59.631 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -58.705 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -817.861023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.861023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.061023 (E_RNA) where: Base-Base interactions energy: -449.439 where: short stacking energy: -188.573 Base-Backbone interact. energy: -1.019 local terms energy: -230.602813 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -54.646 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: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -747.374893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.374893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.974893 (E_RNA) where: Base-Base interactions energy: -402.426 where: short stacking energy: -153.036 Base-Backbone interact. energy: 0.204 local terms energy: -213.752802 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -40.383 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: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -721.708903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.708903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.708903 (E_RNA) where: Base-Base interactions energy: -389.593 where: short stacking energy: -149.630 Base-Backbone interact. energy: 0.025 local terms energy: -188.140690 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1105.574683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.574683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.374683 (E_RNA) where: Base-Base interactions energy: -654.500 where: short stacking energy: -279.921 Base-Backbone interact. energy: 0.348 local terms energy: -309.222263 where: bonds (distance) C4'-P energy: -62.641 bonds (distance) P-C4' energy: -59.132 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -82.736 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1041.596780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.596780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.596780 (E_RNA) where: Base-Base interactions energy: -605.501 where: short stacking energy: -269.971 Base-Backbone interact. energy: 0.741 local terms energy: -292.836860 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -60.298 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -84.476 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1020.188421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.188421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.588421 (E_RNA) where: Base-Base interactions energy: -588.086 where: short stacking energy: -254.072 Base-Backbone interact. energy: -1.949 local terms energy: -291.554169 where: bonds (distance) C4'-P energy: -54.697 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -75.008 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -961.996742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.996742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.796742 (E_RNA) where: Base-Base interactions energy: -560.492 where: short stacking energy: -254.432 Base-Backbone interact. energy: -0.402 local terms energy: -267.903351 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -77.969 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -959.109275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.109275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.109275 (E_RNA) where: Base-Base interactions energy: -554.830 where: short stacking energy: -244.786 Base-Backbone interact. energy: 0.906 local terms energy: -261.185530 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -67.385 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -871.750993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.750993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.350993 (E_RNA) where: Base-Base interactions energy: -487.470 where: short stacking energy: -199.208 Base-Backbone interact. energy: -0.707 local terms energy: -243.173855 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -60.795 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -848.560245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.560245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.760245 (E_RNA) where: Base-Base interactions energy: -486.041 where: short stacking energy: -200.466 Base-Backbone interact. energy: -0.924 local terms energy: -224.795168 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -54.647 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -811.181193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.181193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.781193 (E_RNA) where: Base-Base interactions energy: -449.837 where: short stacking energy: -174.157 Base-Backbone interact. energy: -0.572 local terms energy: -220.372905 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -796.362379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.362379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.162379 (E_RNA) where: Base-Base interactions energy: -444.103 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.695 local terms energy: -209.364440 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -717.439387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.439387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.239387 (E_RNA) where: Base-Base interactions energy: -380.366 where: short stacking energy: -147.304 Base-Backbone interact. energy: -1.594 local terms energy: -193.278981 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1103.866575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.866575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.466575 (E_RNA) where: Base-Base interactions energy: -653.203 where: short stacking energy: -278.123 Base-Backbone interact. energy: -1.360 local terms energy: -308.904056 where: bonds (distance) C4'-P energy: -66.305 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -64.902 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -79.492 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1053.766286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.766286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.766286 (E_RNA) where: Base-Base interactions energy: -612.908 where: short stacking energy: -262.487 Base-Backbone interact. energy: -0.286 local terms energy: -296.571826 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -60.967 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -89.424 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1027.732120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.732120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.532120 (E_RNA) where: Base-Base interactions energy: -591.072 where: short stacking energy: -266.040 Base-Backbone interact. energy: -1.062 local terms energy: -293.398283 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -45.457 tors. eta vs tors. theta energy: -81.014 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -952.406789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.406789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.406789 (E_RNA) where: Base-Base interactions energy: -523.464 where: short stacking energy: -230.048 Base-Backbone interact. energy: -0.055 local terms energy: -284.887732 where: bonds (distance) C4'-P energy: -59.675 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -76.003 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -927.767358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.767358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.167358 (E_RNA) where: Base-Base interactions energy: -523.127 where: short stacking energy: -237.327 Base-Backbone interact. energy: -0.654 local terms energy: -265.386244 where: bonds (distance) C4'-P energy: -62.477 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -61.726 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -61.767 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -890.760767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.760767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.760767 (E_RNA) where: Base-Base interactions energy: -499.209 where: short stacking energy: -219.490 Base-Backbone interact. energy: -0.670 local terms energy: -246.881395 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -854.147440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.147440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.947440 (E_RNA) where: Base-Base interactions energy: -468.736 where: short stacking energy: -187.744 Base-Backbone interact. energy: 0.145 local terms energy: -243.356768 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -844.708166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.708166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.308166 (E_RNA) where: Base-Base interactions energy: -467.669 where: short stacking energy: -197.632 Base-Backbone interact. energy: -0.481 local terms energy: -236.158423 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -55.443 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -802.253980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.253980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.653980 (E_RNA) where: Base-Base interactions energy: -461.455 where: short stacking energy: -195.715 Base-Backbone interact. energy: -0.048 local terms energy: -202.151532 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -702.615922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.615922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.815922 (E_RNA) where: Base-Base interactions energy: -371.557 where: short stacking energy: -145.225 Base-Backbone interact. energy: 2.118 local terms energy: -196.376667 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -31.891 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: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1097.786297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.786297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.586297 (E_RNA) where: Base-Base interactions energy: -659.795 where: short stacking energy: -278.096 Base-Backbone interact. energy: -0.253 local terms energy: -295.538253 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -83.610 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1047.830124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.830124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.630124 (E_RNA) where: Base-Base interactions energy: -609.366 where: short stacking energy: -250.214 Base-Backbone interact. energy: -1.164 local terms energy: -295.099720 where: bonds (distance) C4'-P energy: -57.845 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -62.296 flat angles P-C4'-P energy: -49.120 tors. eta vs tors. theta energy: -80.818 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1006.904547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.904547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.704547 (E_RNA) where: Base-Base interactions energy: -582.550 where: short stacking energy: -253.656 Base-Backbone interact. energy: -1.254 local terms energy: -280.900670 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -60.636 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -74.026 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -954.195022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.195022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.195022 (E_RNA) where: Base-Base interactions energy: -538.736 where: short stacking energy: -230.488 Base-Backbone interact. energy: -0.579 local terms energy: -270.880164 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -57.966 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -68.956 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -938.370968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.370968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.170968 (E_RNA) where: Base-Base interactions energy: -530.732 where: short stacking energy: -231.469 Base-Backbone interact. energy: -0.308 local terms energy: -265.130628 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -59.050 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -71.603 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -896.973364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.973364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.773364 (E_RNA) where: Base-Base interactions energy: -496.918 where: short stacking energy: -225.694 Base-Backbone interact. energy: -1.318 local terms energy: -256.537219 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -68.771 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -841.996935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.996935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.196935 (E_RNA) where: Base-Base interactions energy: -482.759 where: short stacking energy: -219.049 Base-Backbone interact. energy: -0.121 local terms energy: -222.316684 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -58.894 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: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -845.481803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.481803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.881803 (E_RNA) where: Base-Base interactions energy: -474.889 where: short stacking energy: -199.511 Base-Backbone interact. energy: -1.088 local terms energy: -230.905552 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -55.658 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -767.619389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.619389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.419389 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -168.973 Base-Backbone interact. energy: 0.021 local terms energy: -208.807030 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -703.281722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.281722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.281722 (E_RNA) where: Base-Base interactions energy: -392.361 where: short stacking energy: -143.206 Base-Backbone interact. energy: -2.095 local terms energy: -173.825498 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -22.860 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: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1093.801573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.801573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.801573 (E_RNA) where: Base-Base interactions energy: -647.809 where: short stacking energy: -282.044 Base-Backbone interact. energy: 0.509 local terms energy: -302.502266 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -63.222 flat angles C4'-P-C4' energy: -63.673 flat angles P-C4'-P energy: -47.061 tors. eta vs tors. theta energy: -78.430 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1059.369830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.369830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.369830 (E_RNA) where: Base-Base interactions energy: -604.997 where: short stacking energy: -273.667 Base-Backbone interact. energy: 1.279 local terms energy: -311.650941 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -66.866 flat angles P-C4'-P energy: -44.686 tors. eta vs tors. theta energy: -90.952 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1014.320611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.320611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.920611 (E_RNA) where: Base-Base interactions energy: -585.015 where: short stacking energy: -256.120 Base-Backbone interact. energy: 0.255 local terms energy: -289.160590 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -81.024 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -984.453365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.453365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.053365 (E_RNA) where: Base-Base interactions energy: -580.418 where: short stacking energy: -238.666 Base-Backbone interact. energy: 0.099 local terms energy: -263.734025 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -70.114 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -930.676295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.676295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.676295 (E_RNA) where: Base-Base interactions energy: -533.786 where: short stacking energy: -241.159 Base-Backbone interact. energy: -0.038 local terms energy: -252.852427 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -69.226 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -905.543904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.543904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.543904 (E_RNA) where: Base-Base interactions energy: -498.814 where: short stacking energy: -224.688 Base-Backbone interact. energy: -0.749 local terms energy: -261.981508 where: bonds (distance) C4'-P energy: -56.643 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -57.167 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -70.448 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -862.200542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.200542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.000542 (E_RNA) where: Base-Base interactions energy: -481.678 where: short stacking energy: -192.423 Base-Backbone interact. energy: -0.711 local terms energy: -237.611604 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -60.070 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -54.817 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -811.484586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.484586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.284586 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -191.456 Base-Backbone interact. energy: 3.345 local terms energy: -239.094251 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -789.051650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.051650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.651650 (E_RNA) where: Base-Base interactions energy: -423.651 where: short stacking energy: -177.347 Base-Backbone interact. energy: -0.358 local terms energy: -224.642828 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -685.775180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.775180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.775180 (E_RNA) where: Base-Base interactions energy: -357.846 where: short stacking energy: -121.001 Base-Backbone interact. energy: 1.100 local terms energy: -203.029756 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -18.418 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: 81 Temperature: 0.900000 Total energy: -1084.872010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.872010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.672010 (E_RNA) where: Base-Base interactions energy: -642.725 where: short stacking energy: -276.955 Base-Backbone interact. energy: -0.691 local terms energy: -299.255640 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -58.740 flat angles C4'-P-C4' energy: -61.823 flat angles P-C4'-P energy: -47.079 tors. eta vs tors. theta energy: -77.414 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1026.699690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.699690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.099690 (E_RNA) where: Base-Base interactions energy: -598.291 where: short stacking energy: -258.790 Base-Backbone interact. energy: -0.449 local terms energy: -289.360304 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -58.076 flat angles C4'-P-C4' energy: -65.124 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -76.797 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1042.128775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.128775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.728775 (E_RNA) where: Base-Base interactions energy: -607.024 where: short stacking energy: -266.063 Base-Backbone interact. energy: 1.373 local terms energy: -296.078067 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -57.270 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -50.402 tors. eta vs tors. theta energy: -83.564 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1000.678742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.678742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.678742 (E_RNA) where: Base-Base interactions energy: -575.595 where: short stacking energy: -260.281 Base-Backbone interact. energy: -0.604 local terms energy: -280.479915 where: bonds (distance) C4'-P energy: -56.058 bonds (distance) P-C4' energy: -56.581 flat angles C4'-P-C4' energy: -60.654 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -79.111 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -964.185390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.185390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.985390 (E_RNA) where: Base-Base interactions energy: -547.213 where: short stacking energy: -232.020 Base-Backbone interact. energy: 2.842 local terms energy: -277.614873 where: bonds (distance) C4'-P energy: -56.024 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -74.769 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -916.579102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.579102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.579102 (E_RNA) where: Base-Base interactions energy: -494.815 where: short stacking energy: -216.088 Base-Backbone interact. energy: -1.012 local terms energy: -276.752426 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -69.652 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -853.026874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.026874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.026874 (E_RNA) where: Base-Base interactions energy: -483.401 where: short stacking energy: -204.614 Base-Backbone interact. energy: 1.813 local terms energy: -227.438271 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -56.857 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -800.261565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.261565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.061565 (E_RNA) where: Base-Base interactions energy: -430.459 where: short stacking energy: -182.389 Base-Backbone interact. energy: -0.395 local terms energy: -227.208203 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -55.785 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -814.838007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.838007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.438007 (E_RNA) where: Base-Base interactions energy: -465.892 where: short stacking energy: -176.924 Base-Backbone interact. energy: -0.700 local terms energy: -207.845793 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -721.153995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.153995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.153995 (E_RNA) where: Base-Base interactions energy: -395.923 where: short stacking energy: -172.227 Base-Backbone interact. energy: 2.775 local terms energy: -202.005831 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -43.919 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: 82 Temperature: 0.900000 Total energy: -1096.456477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.456477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.256477 (E_RNA) where: Base-Base interactions energy: -653.423 where: short stacking energy: -254.991 Base-Backbone interact. energy: -0.152 local terms energy: -300.681081 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -65.195 flat angles P-C4'-P energy: -46.943 tors. eta vs tors. theta energy: -79.350 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1031.048148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.048148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.048148 (E_RNA) where: Base-Base interactions energy: -600.314 where: short stacking energy: -258.819 Base-Backbone interact. energy: -1.094 local terms energy: -285.640964 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -77.101 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1039.962859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.962859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.762859 (E_RNA) where: Base-Base interactions energy: -608.688 where: short stacking energy: -272.530 Base-Backbone interact. energy: -0.386 local terms energy: -288.688842 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -60.756 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -84.435 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -992.088124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.088124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.688124 (E_RNA) where: Base-Base interactions energy: -562.604 where: short stacking energy: -242.534 Base-Backbone interact. energy: -0.127 local terms energy: -288.956765 where: bonds (distance) C4'-P energy: -53.069 bonds (distance) P-C4' energy: -56.641 flat angles C4'-P-C4' energy: -62.971 flat angles P-C4'-P energy: -40.987 tors. eta vs tors. theta energy: -75.288 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -930.682184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.682184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.282184 (E_RNA) where: Base-Base interactions energy: -518.842 where: short stacking energy: -231.820 Base-Backbone interact. energy: -0.506 local terms energy: -270.933761 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -62.397 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -72.154 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -940.803066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.803066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.803066 (E_RNA) where: Base-Base interactions energy: -543.843 where: short stacking energy: -250.795 Base-Backbone interact. energy: -0.415 local terms energy: -252.544684 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -73.902 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -858.238971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.238971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.638971 (E_RNA) where: Base-Base interactions energy: -468.047 where: short stacking energy: -214.540 Base-Backbone interact. energy: -0.712 local terms energy: -250.880648 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -57.174 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -786.943796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.943796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.143796 (E_RNA) where: Base-Base interactions energy: -431.765 where: short stacking energy: -192.201 Base-Backbone interact. energy: -0.221 local terms energy: -218.157410 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -53.751 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -805.323012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.323012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.323012 (E_RNA) where: Base-Base interactions energy: -439.553 where: short stacking energy: -171.455 Base-Backbone interact. energy: -1.190 local terms energy: -220.579928 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -58.454 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -60.031 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -685.359793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.359793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.759793 (E_RNA) where: Base-Base interactions energy: -348.610 where: short stacking energy: -135.819 Base-Backbone interact. energy: -1.884 local terms energy: -205.266055 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -1087.158555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.158555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.158555 (E_RNA) where: Base-Base interactions energy: -643.336 where: short stacking energy: -269.648 Base-Backbone interact. energy: -0.502 local terms energy: -299.320520 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -61.374 flat angles P-C4'-P energy: -45.625 tors. eta vs tors. theta energy: -85.700 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1071.537843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.537843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.337843 (E_RNA) where: Base-Base interactions energy: -632.294 where: short stacking energy: -286.804 Base-Backbone interact. energy: -0.415 local terms energy: -296.628944 where: bonds (distance) C4'-P energy: -57.032 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -63.660 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -81.059 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1013.821061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.821061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.421061 (E_RNA) where: Base-Base interactions energy: -590.365 where: short stacking energy: -259.770 Base-Backbone interact. energy: 0.206 local terms energy: -283.261813 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -46.093 tors. eta vs tors. theta energy: -72.038 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -996.720701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.720701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.520701 (E_RNA) where: Base-Base interactions energy: -577.384 where: short stacking energy: -259.701 Base-Backbone interact. energy: -0.892 local terms energy: -276.244903 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -77.987 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -916.626475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.626475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.226475 (E_RNA) where: Base-Base interactions energy: -524.347 where: short stacking energy: -218.094 Base-Backbone interact. energy: 2.191 local terms energy: -254.069928 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -62.491 flat angles C4'-P-C4' energy: -57.038 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -61.129 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -954.600437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.600437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.400437 (E_RNA) where: Base-Base interactions energy: -562.794 where: short stacking energy: -244.621 Base-Backbone interact. energy: 0.282 local terms energy: -249.889142 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -74.916 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -860.411770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.411770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.411770 (E_RNA) where: Base-Base interactions energy: -484.253 where: short stacking energy: -194.284 Base-Backbone interact. energy: -0.412 local terms energy: -231.746965 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -856.338524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.338524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.738524 (E_RNA) where: Base-Base interactions energy: -481.075 where: short stacking energy: -181.889 Base-Backbone interact. energy: 2.752 local terms energy: -239.415310 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -56.007 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -787.062528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.062528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.862528 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -179.022 Base-Backbone interact. energy: -3.054 local terms energy: -217.117604 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -58.430 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -686.474832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.474832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.274832 (E_RNA) where: Base-Base interactions energy: -375.925 where: short stacking energy: -151.022 Base-Backbone interact. energy: 4.686 local terms energy: -182.035277 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1095.128509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.128509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.128509 (E_RNA) where: Base-Base interactions energy: -641.632 where: short stacking energy: -282.077 Base-Backbone interact. energy: -0.291 local terms energy: -309.205460 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -62.248 flat angles C4'-P-C4' energy: -63.742 flat angles P-C4'-P energy: -44.619 tors. eta vs tors. theta energy: -88.831 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1079.701999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.701999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.101999 (E_RNA) where: Base-Base interactions energy: -659.841 where: short stacking energy: -275.017 Base-Backbone interact. energy: -0.167 local terms energy: -281.094107 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -57.417 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -80.914 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1013.191686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.191686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.991686 (E_RNA) where: Base-Base interactions energy: -587.673 where: short stacking energy: -260.329 Base-Backbone interact. energy: -0.534 local terms energy: -282.784939 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -60.609 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -81.307 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -981.006189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.006189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.606189 (E_RNA) where: Base-Base interactions energy: -556.956 where: short stacking energy: -246.353 Base-Backbone interact. energy: -0.502 local terms energy: -283.148344 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -44.440 tors. eta vs tors. theta energy: -72.276 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -910.828225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.828225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.228225 (E_RNA) where: Base-Base interactions energy: -524.228 where: short stacking energy: -210.724 Base-Backbone interact. energy: -1.489 local terms energy: -246.511536 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -56.242 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -908.533125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.533125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.133125 (E_RNA) where: Base-Base interactions energy: -522.733 where: short stacking energy: -215.862 Base-Backbone interact. energy: -1.995 local terms energy: -243.404824 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -64.129 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -54.912 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -870.441178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.441178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.441178 (E_RNA) where: Base-Base interactions energy: -501.133 where: short stacking energy: -221.701 Base-Backbone interact. energy: -1.915 local terms energy: -223.392862 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -64.373 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -828.059167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.059167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.659167 (E_RNA) where: Base-Base interactions energy: -471.981 where: short stacking energy: -185.692 Base-Backbone interact. energy: -0.526 local terms energy: -215.151676 where: bonds (distance) C4'-P energy: -50.829 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -54.733 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -779.107364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.107364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.707364 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -179.309 Base-Backbone interact. energy: 0.208 local terms energy: -207.484156 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -688.390587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.390587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.590587 (E_RNA) where: Base-Base interactions energy: -383.944 where: short stacking energy: -168.299 Base-Backbone interact. energy: 1.001 local terms energy: -177.647428 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -31.532 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: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1084.057807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.057807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.057807 (E_RNA) where: Base-Base interactions energy: -637.683 where: short stacking energy: -276.016 Base-Backbone interact. energy: -0.119 local terms energy: -302.256008 where: bonds (distance) C4'-P energy: -61.757 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -66.889 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -81.551 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1042.569042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.569042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.569042 (E_RNA) where: Base-Base interactions energy: -591.741 where: short stacking energy: -261.339 Base-Backbone interact. energy: -3.111 local terms energy: -303.716659 where: bonds (distance) C4'-P energy: -59.251 bonds (distance) P-C4' energy: -64.048 flat angles C4'-P-C4' energy: -64.095 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -76.669 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1036.167759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.167759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.167759 (E_RNA) where: Base-Base interactions energy: -618.613 where: short stacking energy: -259.362 Base-Backbone interact. energy: -0.582 local terms energy: -272.972338 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -55.529 flat angles P-C4'-P energy: -45.646 tors. eta vs tors. theta energy: -77.233 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -992.644241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.644241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.444241 (E_RNA) where: Base-Base interactions energy: -577.546 where: short stacking energy: -258.126 Base-Backbone interact. energy: -0.339 local terms energy: -272.559331 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -80.778 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -958.662402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.662402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.062402 (E_RNA) where: Base-Base interactions energy: -559.506 where: short stacking energy: -214.763 Base-Backbone interact. energy: -0.520 local terms energy: -260.036118 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -63.391 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -65.369 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -909.037294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.037294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.237294 (E_RNA) where: Base-Base interactions energy: -502.826 where: short stacking energy: -217.303 Base-Backbone interact. energy: 0.054 local terms energy: -269.465942 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -65.271 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -880.786161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.786161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.386161 (E_RNA) where: Base-Base interactions energy: -479.821 where: short stacking energy: -194.376 Base-Backbone interact. energy: -1.512 local terms energy: -259.052471 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -58.413 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -816.853682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.853682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.453682 (E_RNA) where: Base-Base interactions energy: -467.165 where: short stacking energy: -181.562 Base-Backbone interact. energy: 7.428 local terms energy: -216.715742 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -784.503351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.503351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.303351 (E_RNA) where: Base-Base interactions energy: -425.881 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.701 local terms energy: -215.722200 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -719.514083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.514083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.114083 (E_RNA) where: Base-Base interactions energy: -390.327 where: short stacking energy: -149.330 Base-Backbone interact. energy: -1.197 local terms energy: -187.589686 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1089.710436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.710436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.310436 (E_RNA) where: Base-Base interactions energy: -637.068 where: short stacking energy: -290.725 Base-Backbone interact. energy: -0.834 local terms energy: -311.408173 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -60.295 flat angles C4'-P-C4' energy: -65.462 flat angles P-C4'-P energy: -43.682 tors. eta vs tors. theta energy: -87.746 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1061.729375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.729375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.729375 (E_RNA) where: Base-Base interactions energy: -631.660 where: short stacking energy: -256.835 Base-Backbone interact. energy: -1.968 local terms energy: -284.101812 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -57.432 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -78.958 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -986.247631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.247631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.247631 (E_RNA) where: Base-Base interactions energy: -566.616 where: short stacking energy: -256.885 Base-Backbone interact. energy: 1.303 local terms energy: -276.935284 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -73.872 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -969.921458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.921458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.921458 (E_RNA) where: Base-Base interactions energy: -540.772 where: short stacking energy: -252.312 Base-Backbone interact. energy: -0.922 local terms energy: -284.228175 where: bonds (distance) C4'-P energy: -58.181 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -58.097 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -78.353 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -931.396302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.396302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.596302 (E_RNA) where: Base-Base interactions energy: -534.019 where: short stacking energy: -229.317 Base-Backbone interact. energy: -2.064 local terms energy: -258.513970 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -45.260 tors. eta vs tors. theta energy: -62.711 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: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -927.423846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.423846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.623846 (E_RNA) where: Base-Base interactions energy: -537.921 where: short stacking energy: -221.086 Base-Backbone interact. energy: -1.156 local terms energy: -251.546895 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -62.706 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -917.513096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.513096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.313096 (E_RNA) where: Base-Base interactions energy: -512.879 where: short stacking energy: -208.549 Base-Backbone interact. energy: -2.808 local terms energy: -259.625950 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -59.581 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -808.660676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.660676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.060676 (E_RNA) where: Base-Base interactions energy: -430.642 where: short stacking energy: -193.958 Base-Backbone interact. energy: -1.097 local terms energy: -238.321725 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -782.266091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.266091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.066091 (E_RNA) where: Base-Base interactions energy: -419.803 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.383 local terms energy: -219.880615 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -759.226803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.226803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.226803 (E_RNA) where: Base-Base interactions energy: -406.367 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.392 local terms energy: -208.467403 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1087.724382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.724382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.724382 (E_RNA) where: Base-Base interactions energy: -621.399 where: short stacking energy: -281.590 Base-Backbone interact. energy: -0.727 local terms energy: -321.598962 where: bonds (distance) C4'-P energy: -61.348 bonds (distance) P-C4' energy: -59.147 flat angles C4'-P-C4' energy: -63.785 flat angles P-C4'-P energy: -46.541 tors. eta vs tors. theta energy: -90.779 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1063.605422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.605422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.405422 (E_RNA) where: Base-Base interactions energy: -628.673 where: short stacking energy: -257.589 Base-Backbone interact. energy: -0.282 local terms energy: -292.450701 where: bonds (distance) C4'-P energy: -56.543 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -78.444 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1003.391601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.391601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.391601 (E_RNA) where: Base-Base interactions energy: -574.580 where: short stacking energy: -258.424 Base-Backbone interact. energy: -1.734 local terms energy: -283.077392 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -74.860 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -998.339045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.339045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.139045 (E_RNA) where: Base-Base interactions energy: -564.819 where: short stacking energy: -256.967 Base-Backbone interact. energy: -1.782 local terms energy: -289.538659 where: bonds (distance) C4'-P energy: -55.801 bonds (distance) P-C4' energy: -59.269 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -77.544 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -961.041726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.041726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.841726 (E_RNA) where: Base-Base interactions energy: -540.119 where: short stacking energy: -241.032 Base-Backbone interact. energy: -0.875 local terms energy: -277.846791 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -56.927 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -75.730 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -907.005858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.005858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.605858 (E_RNA) where: Base-Base interactions energy: -514.181 where: short stacking energy: -215.291 Base-Backbone interact. energy: 0.120 local terms energy: -252.545207 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -57.917 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -893.769308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.769308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.569308 (E_RNA) where: Base-Base interactions energy: -495.938 where: short stacking energy: -205.204 Base-Backbone interact. energy: 0.039 local terms energy: -255.669962 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -59.022 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -831.877136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.877136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.877136 (E_RNA) where: Base-Base interactions energy: -473.196 where: short stacking energy: -208.512 Base-Backbone interact. energy: -1.677 local terms energy: -213.003517 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -805.585871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.585871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.785871 (E_RNA) where: Base-Base interactions energy: -445.384 where: short stacking energy: -196.678 Base-Backbone interact. energy: -0.146 local terms energy: -223.255898 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -49.443 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: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -758.561698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.561698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.961698 (E_RNA) where: Base-Base interactions energy: -407.765 where: short stacking energy: -164.277 Base-Backbone interact. energy: 0.036 local terms energy: -212.232807 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -58.172 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1071.790870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.790870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.790870 (E_RNA) where: Base-Base interactions energy: -617.630 where: short stacking energy: -265.700 Base-Backbone interact. energy: -0.794 local terms energy: -309.367461 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -58.685 flat angles C4'-P-C4' energy: -63.996 flat angles P-C4'-P energy: -53.298 tors. eta vs tors. theta energy: -82.124 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1057.118131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.118131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.918131 (E_RNA) where: Base-Base interactions energy: -606.053 where: short stacking energy: -263.619 Base-Backbone interact. energy: 3.217 local terms energy: -312.081958 where: bonds (distance) C4'-P energy: -56.678 bonds (distance) P-C4' energy: -67.129 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -85.238 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1015.675753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.675753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.475753 (E_RNA) where: Base-Base interactions energy: -587.451 where: short stacking energy: -262.660 Base-Backbone interact. energy: -0.015 local terms energy: -286.009602 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -60.557 flat angles C4'-P-C4' energy: -64.039 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -79.724 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -988.464746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.464746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.464746 (E_RNA) where: Base-Base interactions energy: -574.439 where: short stacking energy: -262.082 Base-Backbone interact. energy: -0.718 local terms energy: -269.307870 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -46.251 tors. eta vs tors. theta energy: -78.353 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -936.826332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.826332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.826332 (E_RNA) where: Base-Base interactions energy: -533.860 where: short stacking energy: -229.221 Base-Backbone interact. energy: -0.109 local terms energy: -258.856741 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -68.301 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -881.313571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.313571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.113571 (E_RNA) where: Base-Base interactions energy: -478.952 where: short stacking energy: -203.968 Base-Backbone interact. energy: 0.089 local terms energy: -260.251060 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -59.918 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -874.382731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.382731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.382731 (E_RNA) where: Base-Base interactions energy: -479.540 where: short stacking energy: -197.780 Base-Backbone interact. energy: 2.831 local terms energy: -262.673522 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -61.955 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -58.955 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: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -807.299307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.299307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.299307 (E_RNA) where: Base-Base interactions energy: -464.486 where: short stacking energy: -181.112 Base-Backbone interact. energy: 1.304 local terms energy: -200.116930 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -800.983090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.983090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.583090 (E_RNA) where: Base-Base interactions energy: -439.943 where: short stacking energy: -190.723 Base-Backbone interact. energy: 0.149 local terms energy: -220.788685 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -53.509 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -714.681481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.681481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.881481 (E_RNA) where: Base-Base interactions energy: -389.065 where: short stacking energy: -151.292 Base-Backbone interact. energy: -1.305 local terms energy: -196.511395 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -54.432 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -31.050 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: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1096.529799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.529799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.529799 (E_RNA) where: Base-Base interactions energy: -644.265 where: short stacking energy: -291.289 Base-Backbone interact. energy: -0.314 local terms energy: -307.950911 where: bonds (distance) C4'-P energy: -60.916 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -62.004 flat angles P-C4'-P energy: -46.706 tors. eta vs tors. theta energy: -85.037 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1040.994624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.994624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.794624 (E_RNA) where: Base-Base interactions energy: -599.271 where: short stacking energy: -267.791 Base-Backbone interact. energy: -0.570 local terms energy: -298.953256 where: bonds (distance) C4'-P energy: -55.547 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -65.435 flat angles P-C4'-P energy: -44.491 tors. eta vs tors. theta energy: -82.087 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1017.847255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.847255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.647255 (E_RNA) where: Base-Base interactions energy: -595.075 where: short stacking energy: -273.785 Base-Backbone interact. energy: -0.548 local terms energy: -280.023676 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -58.687 flat angles P-C4'-P energy: -45.325 tors. eta vs tors. theta energy: -79.197 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -962.042255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.042255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.042255 (E_RNA) where: Base-Base interactions energy: -543.526 where: short stacking energy: -234.473 Base-Backbone interact. energy: 0.805 local terms energy: -275.321678 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -59.442 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -69.597 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -969.350757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.350757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.150757 (E_RNA) where: Base-Base interactions energy: -545.624 where: short stacking energy: -230.603 Base-Backbone interact. energy: -0.904 local terms energy: -280.622371 where: bonds (distance) C4'-P energy: -61.172 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -67.716 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -903.787682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.787682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.587682 (E_RNA) where: Base-Base interactions energy: -497.228 where: short stacking energy: -217.350 Base-Backbone interact. energy: -0.825 local terms energy: -263.534527 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -59.638 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -69.076 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -849.020107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.020107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.420107 (E_RNA) where: Base-Base interactions energy: -472.158 where: short stacking energy: -197.111 Base-Backbone interact. energy: -0.685 local terms energy: -237.576823 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -59.132 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -830.446281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.446281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.046281 (E_RNA) where: Base-Base interactions energy: -471.509 where: short stacking energy: -192.372 Base-Backbone interact. energy: 0.901 local terms energy: -219.438779 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -59.225 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -812.887154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.887154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.687154 (E_RNA) where: Base-Base interactions energy: -444.603 where: short stacking energy: -178.978 Base-Backbone interact. energy: -3.514 local terms energy: -222.570412 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -725.222517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.222517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.822517 (E_RNA) where: Base-Base interactions energy: -372.454 where: short stacking energy: -145.697 Base-Backbone interact. energy: 0.129 local terms energy: -221.497131 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -56.001 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -32.795 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: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1082.653828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.653828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.653828 (E_RNA) where: Base-Base interactions energy: -631.304 where: short stacking energy: -283.466 Base-Backbone interact. energy: -0.595 local terms energy: -306.755094 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -62.447 flat angles P-C4'-P energy: -46.540 tors. eta vs tors. theta energy: -87.393 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1036.488750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.488750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.488750 (E_RNA) where: Base-Base interactions energy: -588.124 where: short stacking energy: -261.302 Base-Backbone interact. energy: 1.434 local terms energy: -305.798535 where: bonds (distance) C4'-P energy: -59.297 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -64.179 flat angles P-C4'-P energy: -42.582 tors. eta vs tors. theta energy: -87.717 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1018.082650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.082650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.882650 (E_RNA) where: Base-Base interactions energy: -589.231 where: short stacking energy: -248.944 Base-Backbone interact. energy: 0.103 local terms energy: -286.754290 where: bonds (distance) C4'-P energy: -57.136 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -77.431 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -986.507303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.507303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.907303 (E_RNA) where: Base-Base interactions energy: -556.346 where: short stacking energy: -256.875 Base-Backbone interact. energy: -0.149 local terms energy: -291.411714 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -57.972 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -82.461 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -968.485309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.485309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.485309 (E_RNA) where: Base-Base interactions energy: -552.870 where: short stacking energy: -238.977 Base-Backbone interact. energy: -0.539 local terms energy: -271.076172 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -65.204 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -72.650 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -913.307023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.307023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.107023 (E_RNA) where: Base-Base interactions energy: -523.985 where: short stacking energy: -221.980 Base-Backbone interact. energy: -0.402 local terms energy: -246.720426 where: bonds (distance) C4'-P energy: -56.277 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -68.495 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -843.475032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.475032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.675032 (E_RNA) where: Base-Base interactions energy: -460.013 where: short stacking energy: -196.294 Base-Backbone interact. energy: 1.183 local terms energy: -247.845138 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -64.183 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -47.384 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: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -801.464885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.464885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.864885 (E_RNA) where: Base-Base interactions energy: -443.431 where: short stacking energy: -183.146 Base-Backbone interact. energy: -1.505 local terms energy: -217.928634 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -784.508110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.508110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.108110 (E_RNA) where: Base-Base interactions energy: -441.691 where: short stacking energy: -188.680 Base-Backbone interact. energy: 0.563 local terms energy: -202.979686 where: bonds (distance) C4'-P energy: -55.219 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -707.908444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.908444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.908444 (E_RNA) where: Base-Base interactions energy: -371.596 where: short stacking energy: -154.942 Base-Backbone interact. energy: -0.884 local terms energy: -209.428773 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1091.474246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.474246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.474246 (E_RNA) where: Base-Base interactions energy: -638.477 where: short stacking energy: -291.528 Base-Backbone interact. energy: -0.046 local terms energy: -308.951191 where: bonds (distance) C4'-P energy: -54.166 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -67.145 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -88.918 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1031.889307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.889307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.489307 (E_RNA) where: Base-Base interactions energy: -594.903 where: short stacking energy: -276.003 Base-Backbone interact. energy: -0.824 local terms energy: -295.762340 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -62.781 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -84.447 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1032.181520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.181520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.581520 (E_RNA) where: Base-Base interactions energy: -589.343 where: short stacking energy: -255.741 Base-Backbone interact. energy: -0.389 local terms energy: -303.849803 where: bonds (distance) C4'-P energy: -55.826 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -86.042 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1001.031269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.031269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.431269 (E_RNA) where: Base-Base interactions energy: -565.860 where: short stacking energy: -256.634 Base-Backbone interact. energy: 3.074 local terms energy: -299.645804 where: bonds (distance) C4'-P energy: -57.799 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -63.222 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -84.871 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -955.140148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.140148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.140148 (E_RNA) where: Base-Base interactions energy: -547.866 where: short stacking energy: -246.295 Base-Backbone interact. energy: -0.319 local terms energy: -262.955343 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -74.650 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -932.382469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.382469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.382469 (E_RNA) where: Base-Base interactions energy: -537.137 where: short stacking energy: -216.686 Base-Backbone interact. energy: -0.541 local terms energy: -250.704652 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -58.378 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -823.334920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.334920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.534920 (E_RNA) where: Base-Base interactions energy: -461.093 where: short stacking energy: -199.600 Base-Backbone interact. energy: -1.439 local terms energy: -224.002457 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -800.309516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.309516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.109516 (E_RNA) where: Base-Base interactions energy: -434.725 where: short stacking energy: -158.733 Base-Backbone interact. energy: -0.195 local terms energy: -223.189791 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -814.725460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.725460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.925460 (E_RNA) where: Base-Base interactions energy: -448.710 where: short stacking energy: -186.585 Base-Backbone interact. energy: -0.600 local terms energy: -228.615691 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -60.746 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -29.173 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: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -753.109458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.109458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.509458 (E_RNA) where: Base-Base interactions energy: -421.083 where: short stacking energy: -174.888 Base-Backbone interact. energy: 1.876 local terms energy: -195.302304 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1096.659225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.659225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.659225 (E_RNA) where: Base-Base interactions energy: -635.269 where: short stacking energy: -277.537 Base-Backbone interact. energy: 0.682 local terms energy: -318.072994 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -55.129 flat angles C4'-P-C4' energy: -68.884 flat angles P-C4'-P energy: -45.766 tors. eta vs tors. theta energy: -94.313 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1036.185289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.185289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.185289 (E_RNA) where: Base-Base interactions energy: -597.990 where: short stacking energy: -272.326 Base-Backbone interact. energy: -0.658 local terms energy: -293.537482 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -62.809 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -76.721 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1021.251389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.251389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.251389 (E_RNA) where: Base-Base interactions energy: -597.000 where: short stacking energy: -256.964 Base-Backbone interact. energy: -0.218 local terms energy: -280.032594 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -65.789 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -80.850 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -993.650728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.650728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.450728 (E_RNA) where: Base-Base interactions energy: -563.477 where: short stacking energy: -254.898 Base-Backbone interact. energy: -0.185 local terms energy: -287.789310 where: bonds (distance) C4'-P energy: -55.897 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -67.897 flat angles P-C4'-P energy: -42.047 tors. eta vs tors. theta energy: -76.451 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -960.540713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.540713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.140713 (E_RNA) where: Base-Base interactions energy: -564.372 where: short stacking energy: -228.828 Base-Backbone interact. energy: -1.313 local terms energy: -254.455458 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -70.044 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -940.753047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.753047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.553047 (E_RNA) where: Base-Base interactions energy: -535.965 where: short stacking energy: -227.501 Base-Backbone interact. energy: -0.681 local terms energy: -261.907906 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -57.750 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -64.749 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -843.207820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.207820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.007820 (E_RNA) where: Base-Base interactions energy: -477.843 where: short stacking energy: -208.813 Base-Backbone interact. energy: -1.690 local terms energy: -221.474689 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -786.923775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.923775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.123775 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -163.076 Base-Backbone interact. energy: 1.829 local terms energy: -226.764166 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -47.114 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: 92 Temperature: 1.300000 Total energy: -791.078891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.078891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.278891 (E_RNA) where: Base-Base interactions energy: -447.741 where: short stacking energy: -199.766 Base-Backbone interact. energy: 0.805 local terms energy: -207.343260 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -49.581 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: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -781.862991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.862991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.462991 (E_RNA) where: Base-Base interactions energy: -433.560 where: short stacking energy: -183.633 Base-Backbone interact. energy: -0.322 local terms energy: -207.580620 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1087.725161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.725161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.525161 (E_RNA) where: Base-Base interactions energy: -643.377 where: short stacking energy: -275.900 Base-Backbone interact. energy: 3.574 local terms energy: -305.722019 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -65.918 flat angles P-C4'-P energy: -48.918 tors. eta vs tors. theta energy: -80.225 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1042.308543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.308543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.908543 (E_RNA) where: Base-Base interactions energy: -595.315 where: short stacking energy: -255.966 Base-Backbone interact. energy: -0.918 local terms energy: -305.676341 where: bonds (distance) C4'-P energy: -60.303 bonds (distance) P-C4' energy: -59.993 flat angles C4'-P-C4' energy: -67.362 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -79.308 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1015.250304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.250304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.250304 (E_RNA) where: Base-Base interactions energy: -583.085 where: short stacking energy: -264.236 Base-Backbone interact. energy: 0.296 local terms energy: -288.460564 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -58.395 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -80.118 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -989.939005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.939005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.739005 (E_RNA) where: Base-Base interactions energy: -574.155 where: short stacking energy: -258.960 Base-Backbone interact. energy: 1.870 local terms energy: -275.453806 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -76.049 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -977.236828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.236828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.236828 (E_RNA) where: Base-Base interactions energy: -555.166 where: short stacking energy: -236.084 Base-Backbone interact. energy: -0.732 local terms energy: -277.338918 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -79.009 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -943.294433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.294433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.094433 (E_RNA) where: Base-Base interactions energy: -530.651 where: short stacking energy: -236.430 Base-Backbone interact. energy: -0.321 local terms energy: -270.122923 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -54.973 flat angles C4'-P-C4' energy: -63.578 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -75.032 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -841.136937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.136937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.936937 (E_RNA) where: Base-Base interactions energy: -465.785 where: short stacking energy: -195.819 Base-Backbone interact. energy: -0.220 local terms energy: -232.932185 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -64.173 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -830.029262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.029262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.229262 (E_RNA) where: Base-Base interactions energy: -463.135 where: short stacking energy: -189.970 Base-Backbone interact. energy: 2.883 local terms energy: -232.977456 where: bonds (distance) C4'-P energy: -57.777 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -768.150327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.150327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.550327 (E_RNA) where: Base-Base interactions energy: -425.346 where: short stacking energy: -177.655 Base-Backbone interact. energy: -0.309 local terms energy: -203.894840 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -731.649612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.649612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.849612 (E_RNA) where: Base-Base interactions energy: -387.308 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.999 local terms energy: -206.542512 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1077.297498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.297498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.297498 (E_RNA) where: Base-Base interactions energy: -640.478 where: short stacking energy: -278.680 Base-Backbone interact. energy: 0.297 local terms energy: -293.116658 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -42.994 tors. eta vs tors. theta energy: -82.354 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1031.911457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.911457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.911457 (E_RNA) where: Base-Base interactions energy: -606.667 where: short stacking energy: -263.636 Base-Backbone interact. energy: 1.588 local terms energy: -282.832375 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -80.017 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1009.574795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.574795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.174795 (E_RNA) where: Base-Base interactions energy: -591.939 where: short stacking energy: -259.187 Base-Backbone interact. energy: -1.313 local terms energy: -275.922950 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -57.729 flat angles C4'-P-C4' energy: -55.175 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -77.618 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -983.660965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.660965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.460965 (E_RNA) where: Base-Base interactions energy: -558.691 where: short stacking energy: -241.200 Base-Backbone interact. energy: 0.042 local terms energy: -282.811820 where: bonds (distance) C4'-P energy: -57.282 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -47.123 tors. eta vs tors. theta energy: -81.238 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -937.515267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.515267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.315267 (E_RNA) where: Base-Base interactions energy: -532.444 where: short stacking energy: -227.189 Base-Backbone interact. energy: -0.756 local terms energy: -262.115388 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -60.937 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -932.344297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.344297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.144297 (E_RNA) where: Base-Base interactions energy: -540.584 where: short stacking energy: -234.511 Base-Backbone interact. energy: -0.349 local terms energy: -249.210976 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -893.555406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.555406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.155406 (E_RNA) where: Base-Base interactions energy: -501.965 where: short stacking energy: -220.443 Base-Backbone interact. energy: -0.674 local terms energy: -250.515999 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -53.532 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -65.493 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -798.234703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.234703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.634703 (E_RNA) where: Base-Base interactions energy: -426.885 where: short stacking energy: -194.017 Base-Backbone interact. energy: -0.730 local terms energy: -232.019206 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -61.268 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -740.781561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.781561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.981561 (E_RNA) where: Base-Base interactions energy: -392.806 where: short stacking energy: -163.148 Base-Backbone interact. energy: -1.181 local terms energy: -218.994368 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -40.213 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: 94 Temperature: 1.350000 Total energy: -752.105057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.105057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.905057 (E_RNA) where: Base-Base interactions energy: -418.536 where: short stacking energy: -155.235 Base-Backbone interact. energy: -1.616 local terms energy: -189.753436 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1078.184241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.184241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.784241 (E_RNA) where: Base-Base interactions energy: -624.392 where: short stacking energy: -275.210 Base-Backbone interact. energy: -0.186 local terms energy: -313.206039 where: bonds (distance) C4'-P energy: -57.860 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -89.485 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1044.141729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.141729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.541729 (E_RNA) where: Base-Base interactions energy: -599.621 where: short stacking energy: -281.222 Base-Backbone interact. energy: -2.959 local terms energy: -302.961351 where: bonds (distance) C4'-P energy: -61.120 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -84.105 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1005.457421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.457421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.257421 (E_RNA) where: Base-Base interactions energy: -563.358 where: short stacking energy: -247.892 Base-Backbone interact. energy: 0.739 local terms energy: -300.639080 where: bonds (distance) C4'-P energy: -62.792 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -47.527 tors. eta vs tors. theta energy: -79.627 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1001.717136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.717136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.717136 (E_RNA) where: Base-Base interactions energy: -575.663 where: short stacking energy: -255.949 Base-Backbone interact. energy: -0.938 local terms energy: -281.116796 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -62.393 flat angles P-C4'-P energy: -45.853 tors. eta vs tors. theta energy: -81.775 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -937.071791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.071791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.871791 (E_RNA) where: Base-Base interactions energy: -530.208 where: short stacking energy: -229.399 Base-Backbone interact. energy: -0.164 local terms energy: -264.500117 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -58.647 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -69.688 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -894.083368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.083368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.883368 (E_RNA) where: Base-Base interactions energy: -508.616 where: short stacking energy: -217.462 Base-Backbone interact. energy: -1.365 local terms energy: -241.901892 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -62.972 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -900.905843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.905843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.105843 (E_RNA) where: Base-Base interactions energy: -506.224 where: short stacking energy: -222.103 Base-Backbone interact. energy: -0.744 local terms energy: -257.137316 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -53.966 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -60.340 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: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -767.572417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.572417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.372417 (E_RNA) where: Base-Base interactions energy: -416.195 where: short stacking energy: -174.307 Base-Backbone interact. energy: -1.005 local terms energy: -217.172288 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -44.675 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: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -794.429058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.429058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.829058 (E_RNA) where: Base-Base interactions energy: -417.954 where: short stacking energy: -186.687 Base-Backbone interact. energy: -2.374 local terms energy: -235.500967 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -61.986 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -766.878514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.878514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.678514 (E_RNA) where: Base-Base interactions energy: -408.970 where: short stacking energy: -176.074 Base-Backbone interact. energy: -2.006 local terms energy: -213.703233 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1096.045352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.045352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.845352 (E_RNA) where: Base-Base interactions energy: -650.454 where: short stacking energy: -289.814 Base-Backbone interact. energy: -0.245 local terms energy: -303.146505 where: bonds (distance) C4'-P energy: -60.242 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -65.361 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -83.880 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1035.702562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.702562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.702562 (E_RNA) where: Base-Base interactions energy: -591.597 where: short stacking energy: -267.199 Base-Backbone interact. energy: -0.767 local terms energy: -299.339279 where: bonds (distance) C4'-P energy: -56.129 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -68.482 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -89.194 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -993.482729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.482729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.482729 (E_RNA) where: Base-Base interactions energy: -573.707 where: short stacking energy: -252.273 Base-Backbone interact. energy: 1.009 local terms energy: -276.784668 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -76.408 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -986.594226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.594226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.394226 (E_RNA) where: Base-Base interactions energy: -577.944 where: short stacking energy: -258.905 Base-Backbone interact. energy: 0.342 local terms energy: -266.792178 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -78.986 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -984.938384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.938384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.138384 (E_RNA) where: Base-Base interactions energy: -556.965 where: short stacking energy: -247.322 Base-Backbone interact. energy: 0.731 local terms energy: -291.903723 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -60.097 flat angles C4'-P-C4' energy: -62.125 flat angles P-C4'-P energy: -42.662 tors. eta vs tors. theta energy: -80.189 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -900.276385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.276385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.876385 (E_RNA) where: Base-Base interactions energy: -504.480 where: short stacking energy: -218.977 Base-Backbone interact. energy: 0.558 local terms energy: -255.953784 where: bonds (distance) C4'-P energy: -51.617 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -61.918 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -876.720048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.720048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.520048 (E_RNA) where: Base-Base interactions energy: -492.146 where: short stacking energy: -208.147 Base-Backbone interact. energy: -1.039 local terms energy: -241.335109 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -58.492 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -787.553760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.553760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.553760 (E_RNA) where: Base-Base interactions energy: -421.059 where: short stacking energy: -178.000 Base-Backbone interact. energy: -2.391 local terms energy: -220.104117 where: bonds (distance) C4'-P energy: -54.772 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -781.854308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.854308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.254308 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -164.627 Base-Backbone interact. energy: -1.499 local terms energy: -214.018315 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -40.627 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -725.148991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.148991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.148991 (E_RNA) where: Base-Base interactions energy: -404.111 where: short stacking energy: -149.248 Base-Backbone interact. energy: -0.743 local terms energy: -176.294273 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1083.294798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.294798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.894798 (E_RNA) where: Base-Base interactions energy: -630.581 where: short stacking energy: -284.311 Base-Backbone interact. energy: -0.227 local terms energy: -312.087430 where: bonds (distance) C4'-P energy: -58.730 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -67.569 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -81.350 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1045.396873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.396873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.796873 (E_RNA) where: Base-Base interactions energy: -589.756 where: short stacking energy: -272.685 Base-Backbone interact. energy: -2.042 local terms energy: -314.999371 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -68.247 flat angles P-C4'-P energy: -47.670 tors. eta vs tors. theta energy: -89.089 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1014.981784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.981784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.781784 (E_RNA) where: Base-Base interactions energy: -578.538 where: short stacking energy: -250.894 Base-Backbone interact. energy: -3.100 local terms energy: -291.143249 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -64.147 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -89.658 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -987.695150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.695150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.295150 (E_RNA) where: Base-Base interactions energy: -568.008 where: short stacking energy: -250.870 Base-Backbone interact. energy: 1.148 local terms energy: -280.434237 where: bonds (distance) C4'-P energy: -54.865 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -80.304 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -954.337566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.337566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.337566 (E_RNA) where: Base-Base interactions energy: -539.445 where: short stacking energy: -226.885 Base-Backbone interact. energy: -0.778 local terms energy: -270.114152 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -47.512 tors. eta vs tors. theta energy: -64.521 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -889.747897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.747897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.547897 (E_RNA) where: Base-Base interactions energy: -490.510 where: short stacking energy: -226.384 Base-Backbone interact. energy: -0.085 local terms energy: -256.952851 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -69.454 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -867.157981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.157981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.957981 (E_RNA) where: Base-Base interactions energy: -508.038 where: short stacking energy: -209.601 Base-Backbone interact. energy: -1.473 local terms energy: -215.446378 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -814.050180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.050180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.650180 (E_RNA) where: Base-Base interactions energy: -458.826 where: short stacking energy: -202.740 Base-Backbone interact. energy: -0.989 local terms energy: -213.835508 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -53.380 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -804.715899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.715899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.515899 (E_RNA) where: Base-Base interactions energy: -426.213 where: short stacking energy: -174.016 Base-Backbone interact. energy: -0.369 local terms energy: -235.934070 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -59.011 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -730.864159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.864159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.264159 (E_RNA) where: Base-Base interactions energy: -394.089 where: short stacking energy: -153.425 Base-Backbone interact. energy: -0.233 local terms energy: -197.942423 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1090.921450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.921450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.721450 (E_RNA) where: Base-Base interactions energy: -632.414 where: short stacking energy: -272.385 Base-Backbone interact. energy: -0.170 local terms energy: -316.137747 where: bonds (distance) C4'-P energy: -59.804 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -48.465 tors. eta vs tors. theta energy: -87.786 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1039.121023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.121023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.721023 (E_RNA) where: Base-Base interactions energy: -600.698 where: short stacking energy: -276.213 Base-Backbone interact. energy: -0.121 local terms energy: -297.901493 where: bonds (distance) C4'-P energy: -61.080 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -61.052 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -83.462 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1038.461241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.461241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.461241 (E_RNA) where: Base-Base interactions energy: -597.696 where: short stacking energy: -269.000 Base-Backbone interact. energy: -2.525 local terms energy: -294.240620 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -47.466 tors. eta vs tors. theta energy: -87.685 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -991.267864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.267864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.067864 (E_RNA) where: Base-Base interactions energy: -561.774 where: short stacking energy: -243.926 Base-Backbone interact. energy: 0.327 local terms energy: -287.620883 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -81.700 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -940.826297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.826297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.826297 (E_RNA) where: Base-Base interactions energy: -520.331 where: short stacking energy: -231.548 Base-Backbone interact. energy: -0.163 local terms energy: -276.332249 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -66.523 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -913.079876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.079876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.279876 (E_RNA) where: Base-Base interactions energy: -534.325 where: short stacking energy: -230.059 Base-Backbone interact. energy: 1.197 local terms energy: -243.151911 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -64.138 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -870.539219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.539219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.339219 (E_RNA) where: Base-Base interactions energy: -510.027 where: short stacking energy: -225.672 Base-Backbone interact. energy: -0.469 local terms energy: -217.842939 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -53.901 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -827.161449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.161449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.161449 (E_RNA) where: Base-Base interactions energy: -450.960 where: short stacking energy: -194.872 Base-Backbone interact. energy: -1.496 local terms energy: -230.704883 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -803.869215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.869215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.469215 (E_RNA) where: Base-Base interactions energy: -431.661 where: short stacking energy: -180.096 Base-Backbone interact. energy: -1.229 local terms energy: -230.578657 where: bonds (distance) C4'-P energy: -50.744 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -742.975269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.975269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.975269 (E_RNA) where: Base-Base interactions energy: -418.604 where: short stacking energy: -186.722 Base-Backbone interact. energy: -3.324 local terms energy: -177.047339 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1074.253553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.253553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.653553 (E_RNA) where: Base-Base interactions energy: -636.254 where: short stacking energy: -272.143 Base-Backbone interact. energy: 0.388 local terms energy: -299.786948 where: bonds (distance) C4'-P energy: -60.125 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -43.345 tors. eta vs tors. theta energy: -82.115 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1063.632728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.632728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.232728 (E_RNA) where: Base-Base interactions energy: -604.368 where: short stacking energy: -274.043 Base-Backbone interact. energy: -1.056 local terms energy: -317.808877 where: bonds (distance) C4'-P energy: -54.053 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -64.463 flat angles P-C4'-P energy: -48.628 tors. eta vs tors. theta energy: -88.462 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1020.235442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.235442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.035442 (E_RNA) where: Base-Base interactions energy: -580.386 where: short stacking energy: -250.017 Base-Backbone interact. energy: -0.822 local terms energy: -296.827248 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -64.674 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -80.609 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1008.820856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.820856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.820856 (E_RNA) where: Base-Base interactions energy: -582.180 where: short stacking energy: -272.303 Base-Backbone interact. energy: 0.010 local terms energy: -282.650428 where: bonds (distance) C4'-P energy: -53.310 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -85.553 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -944.443580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.443580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.043580 (E_RNA) where: Base-Base interactions energy: -518.150 where: short stacking energy: -228.550 Base-Backbone interact. energy: -2.770 local terms energy: -283.122941 where: bonds (distance) C4'-P energy: -59.991 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -72.446 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -890.279179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.279179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.079179 (E_RNA) where: Base-Base interactions energy: -488.728 where: short stacking energy: -200.355 Base-Backbone interact. energy: 0.021 local terms energy: -259.372633 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -64.050 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -855.353626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.353626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.353626 (E_RNA) where: Base-Base interactions energy: -477.893 where: short stacking energy: -194.809 Base-Backbone interact. energy: -1.968 local terms energy: -231.492587 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -805.361072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.361072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.161072 (E_RNA) where: Base-Base interactions energy: -445.694 where: short stacking energy: -189.493 Base-Backbone interact. energy: -2.137 local terms energy: -224.330465 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -798.668470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.668470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.668470 (E_RNA) where: Base-Base interactions energy: -431.882 where: short stacking energy: -175.951 Base-Backbone interact. energy: -0.515 local terms energy: -231.271605 where: bonds (distance) C4'-P energy: -52.832 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -33.892 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: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -800.943264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.943264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.743264 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -176.896 Base-Backbone interact. energy: -2.484 local terms energy: -228.920863 where: bonds (distance) C4'-P energy: -53.920 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1082.221459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.221459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.221459 (E_RNA) where: Base-Base interactions energy: -626.101 where: short stacking energy: -300.016 Base-Backbone interact. energy: -0.682 local terms energy: -311.438325 where: bonds (distance) C4'-P energy: -62.859 bonds (distance) P-C4' energy: -58.391 flat angles C4'-P-C4' energy: -62.399 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -89.562 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1049.168607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.168607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.168607 (E_RNA) where: Base-Base interactions energy: -612.549 where: short stacking energy: -263.744 Base-Backbone interact. energy: -0.395 local terms energy: -292.224689 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -57.015 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -78.328 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1030.691423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.691423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.691423 (E_RNA) where: Base-Base interactions energy: -574.407 where: short stacking energy: -248.633 Base-Backbone interact. energy: -0.912 local terms energy: -311.372993 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -59.492 flat angles C4'-P-C4' energy: -67.310 flat angles P-C4'-P energy: -46.281 tors. eta vs tors. theta energy: -90.138 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1002.800546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.800546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.800546 (E_RNA) where: Base-Base interactions energy: -600.682 where: short stacking energy: -254.090 Base-Backbone interact. energy: 0.256 local terms energy: -258.374892 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -76.068 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -954.900184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.900184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.500184 (E_RNA) where: Base-Base interactions energy: -543.401 where: short stacking energy: -222.521 Base-Backbone interact. energy: -2.182 local terms energy: -268.916905 where: bonds (distance) C4'-P energy: -55.327 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -61.875 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -69.344 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -868.984243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.984243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.784243 (E_RNA) where: Base-Base interactions energy: -484.376 where: short stacking energy: -199.861 Base-Backbone interact. energy: 0.377 local terms energy: -242.784799 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -60.150 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -882.152843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.152843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.952843 (E_RNA) where: Base-Base interactions energy: -487.272 where: short stacking energy: -197.321 Base-Backbone interact. energy: -0.368 local terms energy: -252.312547 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -59.317 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -819.774878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.774878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.374878 (E_RNA) where: Base-Base interactions energy: -445.737 where: short stacking energy: -186.366 Base-Backbone interact. energy: -1.077 local terms energy: -232.560474 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -770.762684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.762684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.762684 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -176.279 Base-Backbone interact. energy: -0.714 local terms energy: -203.458378 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -39.135 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: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -757.144628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.144628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.344628 (E_RNA) where: Base-Base interactions energy: -422.235 where: short stacking energy: -158.412 Base-Backbone interact. energy: 1.424 local terms energy: -199.533781 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -32.790 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: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1091.966643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.966643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.766643 (E_RNA) where: Base-Base interactions energy: -625.217 where: short stacking energy: -286.488 Base-Backbone interact. energy: -0.119 local terms energy: -324.430696 where: bonds (distance) C4'-P energy: -64.131 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -68.426 flat angles P-C4'-P energy: -46.609 tors. eta vs tors. theta energy: -88.348 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1064.120914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.120914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.920914 (E_RNA) where: Base-Base interactions energy: -631.147 where: short stacking energy: -271.864 Base-Backbone interact. energy: -0.044 local terms energy: -290.730243 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -59.560 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -83.495 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1025.554421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.554421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.554421 (E_RNA) where: Base-Base interactions energy: -601.619 where: short stacking energy: -255.689 Base-Backbone interact. energy: 0.121 local terms energy: -280.056456 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -87.711 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1004.562726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.562726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.162726 (E_RNA) where: Base-Base interactions energy: -583.578 where: short stacking energy: -255.482 Base-Backbone interact. energy: -2.219 local terms energy: -278.366159 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -76.977 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -951.325021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.325021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.125021 (E_RNA) where: Base-Base interactions energy: -554.276 where: short stacking energy: -236.166 Base-Backbone interact. energy: -0.569 local terms energy: -254.280203 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -65.923 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -892.427286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.427286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.027286 (E_RNA) where: Base-Base interactions energy: -501.449 where: short stacking energy: -216.107 Base-Backbone interact. energy: -1.505 local terms energy: -249.073591 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -874.272232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.272232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.072232 (E_RNA) where: Base-Base interactions energy: -474.521 where: short stacking energy: -214.187 Base-Backbone interact. energy: -0.155 local terms energy: -257.396077 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -62.182 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -67.050 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -810.471272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.471272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.071272 (E_RNA) where: Base-Base interactions energy: -445.495 where: short stacking energy: -189.567 Base-Backbone interact. energy: 0.433 local terms energy: -225.009745 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -777.806100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.806100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.806100 (E_RNA) where: Base-Base interactions energy: -438.651 where: short stacking energy: -176.381 Base-Backbone interact. energy: -1.710 local terms energy: -202.445312 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -732.334201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.334201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.134201 (E_RNA) where: Base-Base interactions energy: -408.965 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.666 local terms energy: -180.502996 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1078.799508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.799508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.799508 (E_RNA) where: Base-Base interactions energy: -627.309 where: short stacking energy: -281.474 Base-Backbone interact. energy: -0.732 local terms energy: -306.758419 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -63.775 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -86.237 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1066.316331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.316331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.316331 (E_RNA) where: Base-Base interactions energy: -619.404 where: short stacking energy: -272.757 Base-Backbone interact. energy: 0.347 local terms energy: -303.258524 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -65.820 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -84.654 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1026.099237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.099237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.499237 (E_RNA) where: Base-Base interactions energy: -611.337 where: short stacking energy: -242.098 Base-Backbone interact. energy: -0.415 local terms energy: -275.747927 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -55.106 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -78.733 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -978.302994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.302994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.102994 (E_RNA) where: Base-Base interactions energy: -561.642 where: short stacking energy: -243.841 Base-Backbone interact. energy: 0.685 local terms energy: -275.145700 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -79.698 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -954.772836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.772836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.772836 (E_RNA) where: Base-Base interactions energy: -536.288 where: short stacking energy: -234.926 Base-Backbone interact. energy: -1.455 local terms energy: -273.029798 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -50.670 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -44.104 tors. eta vs tors. theta energy: -72.871 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -899.059722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.059722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.259722 (E_RNA) where: Base-Base interactions energy: -508.887 where: short stacking energy: -212.368 Base-Backbone interact. energy: -1.049 local terms energy: -252.323599 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -866.563318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.563318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.363318 (E_RNA) where: Base-Base interactions energy: -484.289 where: short stacking energy: -204.772 Base-Backbone interact. energy: -0.248 local terms energy: -239.826880 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -61.229 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -815.005816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.005816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.405816 (E_RNA) where: Base-Base interactions energy: -447.558 where: short stacking energy: -201.881 Base-Backbone interact. energy: -0.468 local terms energy: -228.379673 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -63.284 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -798.452811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.452811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.052811 (E_RNA) where: Base-Base interactions energy: -448.123 where: short stacking energy: -196.643 Base-Backbone interact. energy: -0.865 local terms energy: -209.064900 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -696.686438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.686438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.886438 (E_RNA) where: Base-Base interactions energy: -374.603 where: short stacking energy: -150.943 Base-Backbone interact. energy: -0.277 local terms energy: -194.006645 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -26.511 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: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1085.512254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.512254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.312254 (E_RNA) where: Base-Base interactions energy: -623.930 where: short stacking energy: -278.186 Base-Backbone interact. energy: -0.386 local terms energy: -318.996703 where: bonds (distance) C4'-P energy: -57.194 bonds (distance) P-C4' energy: -66.706 flat angles C4'-P-C4' energy: -69.840 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -82.934 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1056.007279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.007279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.607279 (E_RNA) where: Base-Base interactions energy: -620.630 where: short stacking energy: -275.009 Base-Backbone interact. energy: -0.251 local terms energy: -294.726127 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -65.425 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -88.074 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1028.907553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.907553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.507553 (E_RNA) where: Base-Base interactions energy: -596.859 where: short stacking energy: -274.108 Base-Backbone interact. energy: -0.595 local terms energy: -291.053317 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -62.649 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -82.008 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -969.846719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.846719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.646719 (E_RNA) where: Base-Base interactions energy: -551.402 where: short stacking energy: -242.963 Base-Backbone interact. energy: 0.358 local terms energy: -276.602000 where: bonds (distance) C4'-P energy: -53.374 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -62.343 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -72.728 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -925.970812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.970812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.770812 (E_RNA) where: Base-Base interactions energy: -526.047 where: short stacking energy: -235.637 Base-Backbone interact. energy: -0.148 local terms energy: -257.575323 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -59.561 flat angles P-C4'-P energy: -49.554 tors. eta vs tors. theta energy: -66.309 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -917.447270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.447270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.847270 (E_RNA) where: Base-Base interactions energy: -532.458 where: short stacking energy: -231.579 Base-Backbone interact. energy: -0.429 local terms energy: -245.960576 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -56.159 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -65.100 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -846.704242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.704242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.104242 (E_RNA) where: Base-Base interactions energy: -470.581 where: short stacking energy: -212.592 Base-Backbone interact. energy: -0.894 local terms energy: -236.629414 where: bonds (distance) C4'-P energy: -62.463 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -802.176558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.176558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.176558 (E_RNA) where: Base-Base interactions energy: -441.287 where: short stacking energy: -165.897 Base-Backbone interact. energy: -2.923 local terms energy: -213.966164 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -796.353556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.353556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.153556 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -171.983 Base-Backbone interact. energy: 0.378 local terms energy: -221.193333 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -700.555819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.555819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.955819 (E_RNA) where: Base-Base interactions energy: -367.146 where: short stacking energy: -172.240 Base-Backbone interact. energy: -0.003 local terms energy: -203.806661 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: -129.600 (S_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: 104 Temperature: 0.900000 Total energy: -1083.422508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.422508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.022508 (E_RNA) where: Base-Base interactions energy: -628.630 where: short stacking energy: -279.051 Base-Backbone interact. energy: -0.523 local terms energy: -313.869496 where: bonds (distance) C4'-P energy: -56.373 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -66.486 flat angles P-C4'-P energy: -44.172 tors. eta vs tors. theta energy: -92.492 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1058.955524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.955524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.955524 (E_RNA) where: Base-Base interactions energy: -619.180 where: short stacking energy: -253.426 Base-Backbone interact. energy: -1.402 local terms energy: -294.373577 where: bonds (distance) C4'-P energy: -58.528 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -48.964 tors. eta vs tors. theta energy: -75.305 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1039.563927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.563927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.563927 (E_RNA) where: Base-Base interactions energy: -597.412 where: short stacking energy: -276.942 Base-Backbone interact. energy: -0.368 local terms energy: -297.784198 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -59.803 flat angles C4'-P-C4' energy: -62.278 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -86.225 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -982.902189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.902189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.902189 (E_RNA) where: Base-Base interactions energy: -568.327 where: short stacking energy: -244.620 Base-Backbone interact. energy: -1.094 local terms energy: -269.481149 where: bonds (distance) C4'-P energy: -54.741 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -70.672 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -951.985503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.985503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.185503 (E_RNA) where: Base-Base interactions energy: -534.276 where: short stacking energy: -243.488 Base-Backbone interact. energy: -1.704 local terms energy: -279.205117 where: bonds (distance) C4'-P energy: -56.893 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -79.934 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: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -884.788436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.788436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.788436 (E_RNA) where: Base-Base interactions energy: -480.778 where: short stacking energy: -243.211 Base-Backbone interact. energy: 0.577 local terms energy: -260.587569 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -66.643 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -818.075308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.075308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.475308 (E_RNA) where: Base-Base interactions energy: -444.385 where: short stacking energy: -182.189 Base-Backbone interact. energy: 6.239 local terms energy: -241.328835 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -854.506705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.506705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.306705 (E_RNA) where: Base-Base interactions energy: -461.012 where: short stacking energy: -204.703 Base-Backbone interact. energy: -0.562 local terms energy: -250.731998 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -55.779 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -742.538722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.538722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.138722 (E_RNA) where: Base-Base interactions energy: -409.283 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.041 local terms energy: -192.814397 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -782.742749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.742749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.542749 (E_RNA) where: Base-Base interactions energy: -437.976 where: short stacking energy: -178.260 Base-Backbone interact. energy: -1.166 local terms energy: -201.400765 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1081.219816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.219816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.219816 (E_RNA) where: Base-Base interactions energy: -634.001 where: short stacking energy: -268.562 Base-Backbone interact. energy: -1.261 local terms energy: -301.957170 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -60.048 flat angles C4'-P-C4' energy: -64.401 flat angles P-C4'-P energy: -43.439 tors. eta vs tors. theta energy: -82.600 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1063.447150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.447150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.247150 (E_RNA) where: Base-Base interactions energy: -617.013 where: short stacking energy: -253.479 Base-Backbone interact. energy: -1.680 local terms energy: -302.554549 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -57.399 flat angles C4'-P-C4' energy: -63.247 flat angles P-C4'-P energy: -49.715 tors. eta vs tors. theta energy: -79.186 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1017.999372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.999372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.999372 (E_RNA) where: Base-Base interactions energy: -600.740 where: short stacking energy: -256.842 Base-Backbone interact. energy: 1.791 local terms energy: -275.050061 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -56.052 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -78.082 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -953.395686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.395686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.395686 (E_RNA) where: Base-Base interactions energy: -536.043 where: short stacking energy: -229.707 Base-Backbone interact. energy: -1.455 local terms energy: -271.897935 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -44.981 tors. eta vs tors. theta energy: -66.289 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1005.378710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.378710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.178710 (E_RNA) where: Base-Base interactions energy: -576.620 where: short stacking energy: -248.297 Base-Backbone interact. energy: -1.131 local terms energy: -285.427527 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -80.602 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -881.177056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.177056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.377056 (E_RNA) where: Base-Base interactions energy: -482.359 where: short stacking energy: -220.123 Base-Backbone interact. energy: -0.095 local terms energy: -261.922701 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -63.392 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -60.192 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -862.794982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.794982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.394982 (E_RNA) where: Base-Base interactions energy: -472.816 where: short stacking energy: -194.264 Base-Backbone interact. energy: -0.056 local terms energy: -249.523018 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -776.757218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.757218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.557218 (E_RNA) where: Base-Base interactions energy: -416.498 where: short stacking energy: -174.115 Base-Backbone interact. energy: 0.035 local terms energy: -218.094829 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -58.010 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -797.884618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.884618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.084618 (E_RNA) where: Base-Base interactions energy: -447.370 where: short stacking energy: -183.214 Base-Backbone interact. energy: 0.888 local terms energy: -214.602527 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -43.589 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: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -793.865736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.865736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.665736 (E_RNA) where: Base-Base interactions energy: -429.168 where: short stacking energy: -165.732 Base-Backbone interact. energy: -1.936 local terms energy: -220.561977 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -57.954 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1082.773583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.773583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.773583 (E_RNA) where: Base-Base interactions energy: -634.580 where: short stacking energy: -264.090 Base-Backbone interact. energy: -0.320 local terms energy: -303.873033 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -63.806 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -85.413 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1056.007735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.007735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.007735 (E_RNA) where: Base-Base interactions energy: -632.712 where: short stacking energy: -262.370 Base-Backbone interact. energy: -1.260 local terms energy: -278.035375 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -61.576 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -78.310 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1025.054728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.054728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.054728 (E_RNA) where: Base-Base interactions energy: -609.822 where: short stacking energy: -256.359 Base-Backbone interact. energy: 1.834 local terms energy: -273.066879 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -60.923 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -75.175 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -962.068869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.068869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.068869 (E_RNA) where: Base-Base interactions energy: -567.874 where: short stacking energy: -242.530 Base-Backbone interact. energy: -0.310 local terms energy: -249.884774 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -67.553 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -972.206480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.206480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.606480 (E_RNA) where: Base-Base interactions energy: -573.207 where: short stacking energy: -243.219 Base-Backbone interact. energy: -1.580 local terms energy: -258.819353 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -66.508 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -899.362421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.362421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.162421 (E_RNA) where: Base-Base interactions energy: -516.745 where: short stacking energy: -232.126 Base-Backbone interact. energy: -0.666 local terms energy: -239.750751 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -64.488 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -814.645554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.645554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.445554 (E_RNA) where: Base-Base interactions energy: -434.828 where: short stacking energy: -190.592 Base-Backbone interact. energy: 0.172 local terms energy: -237.789790 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -56.722 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -787.927161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.927161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.327161 (E_RNA) where: Base-Base interactions energy: -432.314 where: short stacking energy: -182.594 Base-Backbone interact. energy: -0.535 local terms energy: -216.477823 where: bonds (distance) C4'-P energy: -57.635 bonds (distance) P-C4' energy: -57.725 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -783.139184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.139184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.539184 (E_RNA) where: Base-Base interactions energy: -433.210 where: short stacking energy: -171.719 Base-Backbone interact. energy: 0.636 local terms energy: -211.965554 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -753.860347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.860347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.660347 (E_RNA) where: Base-Base interactions energy: -416.600 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.234 local terms energy: -194.826506 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1074.858791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.858791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.858791 (E_RNA) where: Base-Base interactions energy: -633.867 where: short stacking energy: -258.794 Base-Backbone interact. energy: -0.878 local terms energy: -296.114112 where: bonds (distance) C4'-P energy: -63.899 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -63.886 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -77.769 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1080.393014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.393014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.393014 (E_RNA) where: Base-Base interactions energy: -633.769 where: short stacking energy: -280.314 Base-Backbone interact. energy: 1.155 local terms energy: -303.779545 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -84.189 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1026.742310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.742310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.342310 (E_RNA) where: Base-Base interactions energy: -595.206 where: short stacking energy: -252.527 Base-Backbone interact. energy: -0.555 local terms energy: -290.581190 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -55.476 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -82.785 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -997.498971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.498971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.898971 (E_RNA) where: Base-Base interactions energy: -576.635 where: short stacking energy: -255.370 Base-Backbone interact. energy: -1.939 local terms energy: -280.325058 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -62.098 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -77.483 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -955.203835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.203835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.803835 (E_RNA) where: Base-Base interactions energy: -554.629 where: short stacking energy: -250.834 Base-Backbone interact. energy: -0.708 local terms energy: -259.466646 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -67.041 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -842.228287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.228287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.028287 (E_RNA) where: Base-Base interactions energy: -464.104 where: short stacking energy: -201.234 Base-Backbone interact. energy: -0.903 local terms energy: -235.021600 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -853.834050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.834050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.034050 (E_RNA) where: Base-Base interactions energy: -482.757 where: short stacking energy: -207.757 Base-Backbone interact. energy: -0.753 local terms energy: -233.523632 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -763.544020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.544020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.144020 (E_RNA) where: Base-Base interactions energy: -427.523 where: short stacking energy: -192.453 Base-Backbone interact. energy: -0.390 local terms energy: -204.231237 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -42.432 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: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -794.504034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.504034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.504034 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.137 local terms energy: -219.498007 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -718.854738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.854738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.654738 (E_RNA) where: Base-Base interactions energy: -380.552 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.316 local terms energy: -213.787478 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -29.295 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: 108 Temperature: 0.900000 Total energy: -1078.103748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.103748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.103748 (E_RNA) where: Base-Base interactions energy: -640.373 where: short stacking energy: -259.166 Base-Backbone interact. energy: -0.761 local terms energy: -292.969284 where: bonds (distance) C4'-P energy: -57.971 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -66.522 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -83.413 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1046.777869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.777869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.577869 (E_RNA) where: Base-Base interactions energy: -596.993 where: short stacking energy: -261.744 Base-Backbone interact. energy: -1.118 local terms energy: -306.466872 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -65.541 flat angles P-C4'-P energy: -49.385 tors. eta vs tors. theta energy: -87.281 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1021.455633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.455633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.255633 (E_RNA) where: Base-Base interactions energy: -621.837 where: short stacking energy: -262.281 Base-Backbone interact. energy: -0.560 local terms energy: -256.858062 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -75.559 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -999.144690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.144690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.744690 (E_RNA) where: Base-Base interactions energy: -590.659 where: short stacking energy: -248.284 Base-Backbone interact. energy: 4.487 local terms energy: -272.572759 where: bonds (distance) C4'-P energy: -48.803 bonds (distance) P-C4' energy: -55.253 flat angles C4'-P-C4' energy: -63.182 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -71.809 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -959.090163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.090163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.890163 (E_RNA) where: Base-Base interactions energy: -554.213 where: short stacking energy: -234.705 Base-Backbone interact. energy: -0.784 local terms energy: -261.893212 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -60.995 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -65.982 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -845.407021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.407021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.207021 (E_RNA) where: Base-Base interactions energy: -463.091 where: short stacking energy: -187.849 Base-Backbone interact. energy: -2.225 local terms energy: -237.890536 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -62.202 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -798.274882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.274882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.874882 (E_RNA) where: Base-Base interactions energy: -428.483 where: short stacking energy: -189.104 Base-Backbone interact. energy: -0.762 local terms energy: -228.629171 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -843.385067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.385067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.585067 (E_RNA) where: Base-Base interactions energy: -463.191 where: short stacking energy: -210.099 Base-Backbone interact. energy: -1.425 local terms energy: -241.969236 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -57.022 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -53.889 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -808.434966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.434966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.234966 (E_RNA) where: Base-Base interactions energy: -443.945 where: short stacking energy: -179.051 Base-Backbone interact. energy: 0.754 local terms energy: -223.044567 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -711.505368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.505368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.705368 (E_RNA) where: Base-Base interactions energy: -386.331 where: short stacking energy: -165.648 Base-Backbone interact. energy: -2.033 local terms energy: -204.341302 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1077.837615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.837615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.237615 (E_RNA) where: Base-Base interactions energy: -632.114 where: short stacking energy: -273.317 Base-Backbone interact. energy: 1.029 local terms energy: -308.152527 where: bonds (distance) C4'-P energy: -58.033 bonds (distance) P-C4' energy: -59.436 flat angles C4'-P-C4' energy: -60.626 flat angles P-C4'-P energy: -47.347 tors. eta vs tors. theta energy: -82.711 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1045.078012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.078012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.878012 (E_RNA) where: Base-Base interactions energy: -619.695 where: short stacking energy: -265.442 Base-Backbone interact. energy: 0.876 local terms energy: -284.058925 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -60.723 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -81.780 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1031.902591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.902591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.302591 (E_RNA) where: Base-Base interactions energy: -600.086 where: short stacking energy: -265.215 Base-Backbone interact. energy: -0.310 local terms energy: -292.906304 where: bonds (distance) C4'-P energy: -55.117 bonds (distance) P-C4' energy: -56.314 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -83.448 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -973.416400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.416400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.216400 (E_RNA) where: Base-Base interactions energy: -558.101 where: short stacking energy: -249.399 Base-Backbone interact. energy: -0.718 local terms energy: -272.396689 where: bonds (distance) C4'-P energy: -57.419 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -75.973 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -970.840524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.840524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.440524 (E_RNA) where: Base-Base interactions energy: -573.251 where: short stacking energy: -259.196 Base-Backbone interact. energy: -0.994 local terms energy: -256.194771 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -68.390 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -815.176357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.176357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.776357 (E_RNA) where: Base-Base interactions energy: -440.351 where: short stacking energy: -188.584 Base-Backbone interact. energy: -0.935 local terms energy: -233.490486 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -870.820757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.820757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.220757 (E_RNA) where: Base-Base interactions energy: -471.463 where: short stacking energy: -203.542 Base-Backbone interact. energy: -1.548 local terms energy: -259.209822 where: bonds (distance) C4'-P energy: -60.519 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -58.096 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -821.255576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.255576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.855576 (E_RNA) where: Base-Base interactions energy: -450.779 where: short stacking energy: -190.225 Base-Backbone interact. energy: -0.127 local terms energy: -229.948807 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -54.615 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -772.426772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.426772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.226772 (E_RNA) where: Base-Base interactions energy: -434.078 where: short stacking energy: -180.547 Base-Backbone interact. energy: -1.373 local terms energy: -194.775668 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -728.983607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.983607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.183607 (E_RNA) where: Base-Base interactions energy: -398.847 where: short stacking energy: -156.421 Base-Backbone interact. energy: 5.074 local terms energy: -198.410417 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -32.378 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: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1073.164652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.164652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.964652 (E_RNA) where: Base-Base interactions energy: -629.975 where: short stacking energy: -281.256 Base-Backbone interact. energy: -1.668 local terms energy: -299.321062 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -84.823 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1070.893639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.893639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.893639 (E_RNA) where: Base-Base interactions energy: -617.981 where: short stacking energy: -259.742 Base-Backbone interact. energy: -1.174 local terms energy: -307.738313 where: bonds (distance) C4'-P energy: -50.790 bonds (distance) P-C4' energy: -63.324 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -89.125 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1028.582540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.582540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.582540 (E_RNA) where: Base-Base interactions energy: -584.441 where: short stacking energy: -260.577 Base-Backbone interact. energy: 0.026 local terms energy: -300.167982 where: bonds (distance) C4'-P energy: -57.800 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -48.286 tors. eta vs tors. theta energy: -75.860 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -984.398266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.398266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.198266 (E_RNA) where: Base-Base interactions energy: -568.226 where: short stacking energy: -243.794 Base-Backbone interact. energy: -0.838 local terms energy: -273.134078 where: bonds (distance) C4'-P energy: -59.986 bonds (distance) P-C4' energy: -57.497 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -73.118 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1002.780962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.780962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.580962 (E_RNA) where: Base-Base interactions energy: -594.025 where: short stacking energy: -251.678 Base-Backbone interact. energy: -1.836 local terms energy: -264.720218 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -73.576 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -826.142764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.142764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.942764 (E_RNA) where: Base-Base interactions energy: -446.600 where: short stacking energy: -189.621 Base-Backbone interact. energy: -0.707 local terms energy: -236.635433 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -867.954023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.954023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.554023 (E_RNA) where: Base-Base interactions energy: -471.690 where: short stacking energy: -209.986 Base-Backbone interact. energy: -0.105 local terms energy: -255.758682 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -57.488 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -826.656352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.656352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.456352 (E_RNA) where: Base-Base interactions energy: -466.826 where: short stacking energy: -199.566 Base-Backbone interact. energy: -1.020 local terms energy: -216.609816 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -787.410956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.410956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.810956 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -172.856 Base-Backbone interact. energy: -0.915 local terms energy: -216.560340 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -738.625767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.625767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.025767 (E_RNA) where: Base-Base interactions energy: -398.635 where: short stacking energy: -164.421 Base-Backbone interact. energy: -2.593 local terms energy: -198.797916 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1072.484480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.484480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.484480 (E_RNA) where: Base-Base interactions energy: -613.711 where: short stacking energy: -265.122 Base-Backbone interact. energy: 0.363 local terms energy: -315.135996 where: bonds (distance) C4'-P energy: -64.401 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -67.502 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -92.566 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1077.404891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.404891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.204891 (E_RNA) where: Base-Base interactions energy: -629.361 where: short stacking energy: -265.745 Base-Backbone interact. energy: -0.466 local terms energy: -305.377645 where: bonds (distance) C4'-P energy: -55.691 bonds (distance) P-C4' energy: -59.598 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -88.937 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1024.256304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.256304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.256304 (E_RNA) where: Base-Base interactions energy: -592.717 where: short stacking energy: -265.494 Base-Backbone interact. energy: -0.772 local terms energy: -286.767917 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -62.743 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -82.816 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1029.934147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.934147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.734147 (E_RNA) where: Base-Base interactions energy: -601.201 where: short stacking energy: -252.153 Base-Backbone interact. energy: -2.473 local terms energy: -284.060614 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -64.753 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -81.777 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -954.011525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.011525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.811525 (E_RNA) where: Base-Base interactions energy: -552.678 where: short stacking energy: -231.059 Base-Backbone interact. energy: -1.659 local terms energy: -257.474982 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -69.626 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -828.685167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.685167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.885167 (E_RNA) where: Base-Base interactions energy: -446.215 where: short stacking energy: -176.145 Base-Backbone interact. energy: -1.372 local terms energy: -244.298610 where: bonds (distance) C4'-P energy: -53.693 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -834.579349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.579349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.579349 (E_RNA) where: Base-Base interactions energy: -456.014 where: short stacking energy: -195.062 Base-Backbone interact. energy: -0.270 local terms energy: -234.295743 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -57.337 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -783.027286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.027286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.827286 (E_RNA) where: Base-Base interactions energy: -422.095 where: short stacking energy: -168.876 Base-Backbone interact. energy: 0.126 local terms energy: -218.858470 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -777.645659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.645659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.245659 (E_RNA) where: Base-Base interactions energy: -407.062 where: short stacking energy: -159.854 Base-Backbone interact. energy: 0.300 local terms energy: -230.483681 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -59.651 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -709.923204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.923204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.723204 (E_RNA) where: Base-Base interactions energy: -368.716 where: short stacking energy: -161.517 Base-Backbone interact. energy: 0.183 local terms energy: -208.189779 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1055.709811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.709811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.309811 (E_RNA) where: Base-Base interactions energy: -609.515 where: short stacking energy: -282.431 Base-Backbone interact. energy: -0.483 local terms energy: -305.311156 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -63.999 flat angles P-C4'-P energy: -47.753 tors. eta vs tors. theta energy: -82.922 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1061.181344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.181344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.181344 (E_RNA) where: Base-Base interactions energy: -622.798 where: short stacking energy: -275.553 Base-Backbone interact. energy: 0.100 local terms energy: -294.484035 where: bonds (distance) C4'-P energy: -55.196 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -62.370 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -88.605 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1029.691400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.691400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.491400 (E_RNA) where: Base-Base interactions energy: -606.307 where: short stacking energy: -257.522 Base-Backbone interact. energy: -0.212 local terms energy: -280.972736 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -76.631 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1016.855728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.855728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.855728 (E_RNA) where: Base-Base interactions energy: -604.445 where: short stacking energy: -274.240 Base-Backbone interact. energy: -0.741 local terms energy: -267.669920 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -83.097 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -965.232978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.232978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.632978 (E_RNA) where: Base-Base interactions energy: -567.497 where: short stacking energy: -245.167 Base-Backbone interact. energy: 1.649 local terms energy: -260.784978 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -55.456 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -65.849 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -833.191240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.191240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.791240 (E_RNA) where: Base-Base interactions energy: -468.631 where: short stacking energy: -209.080 Base-Backbone interact. energy: -0.586 local terms energy: -223.574035 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -851.941960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.941960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.741960 (E_RNA) where: Base-Base interactions energy: -467.692 where: short stacking energy: -205.269 Base-Backbone interact. energy: -0.753 local terms energy: -241.296689 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -778.416385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.416385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.016385 (E_RNA) where: Base-Base interactions energy: -425.046 where: short stacking energy: -168.579 Base-Backbone interact. energy: -1.287 local terms energy: -211.683527 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -791.733647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.733647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.733647 (E_RNA) where: Base-Base interactions energy: -442.730 where: short stacking energy: -164.204 Base-Backbone interact. energy: 0.214 local terms energy: -205.217606 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -681.338870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.338870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.338870 (E_RNA) where: Base-Base interactions energy: -366.759 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.594 local terms energy: -178.986722 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -33.765 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: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1054.187798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.187798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.187798 (E_RNA) where: Base-Base interactions energy: -608.005 where: short stacking energy: -283.422 Base-Backbone interact. energy: -0.221 local terms energy: -301.961351 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -61.536 flat angles C4'-P-C4' energy: -65.750 flat angles P-C4'-P energy: -43.498 tors. eta vs tors. theta energy: -78.119 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1060.923514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.923514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.923514 (E_RNA) where: Base-Base interactions energy: -621.424 where: short stacking energy: -268.957 Base-Backbone interact. energy: 0.376 local terms energy: -295.875342 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -59.593 flat angles C4'-P-C4' energy: -62.751 flat angles P-C4'-P energy: -50.129 tors. eta vs tors. theta energy: -82.449 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1040.634270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.634270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.634270 (E_RNA) where: Base-Base interactions energy: -613.011 where: short stacking energy: -277.654 Base-Backbone interact. energy: -1.300 local terms energy: -282.322909 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -84.378 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1003.468240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.468240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.868240 (E_RNA) where: Base-Base interactions energy: -567.385 where: short stacking energy: -248.055 Base-Backbone interact. energy: 1.281 local terms energy: -298.764306 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -58.615 flat angles C4'-P-C4' energy: -60.866 flat angles P-C4'-P energy: -42.829 tors. eta vs tors. theta energy: -85.066 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -957.812127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.812127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.612127 (E_RNA) where: Base-Base interactions energy: -548.740 where: short stacking energy: -247.492 Base-Backbone interact. energy: -0.815 local terms energy: -266.057241 where: bonds (distance) C4'-P energy: -57.049 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -67.973 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -911.381160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.381160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.381160 (E_RNA) where: Base-Base interactions energy: -507.902 where: short stacking energy: -206.773 Base-Backbone interact. energy: -0.976 local terms energy: -258.503262 where: bonds (distance) C4'-P energy: -55.461 bonds (distance) P-C4' energy: -61.149 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -849.312052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.312052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.712052 (E_RNA) where: Base-Base interactions energy: -480.583 where: short stacking energy: -187.342 Base-Backbone interact. energy: -1.177 local terms energy: -228.952877 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -841.680675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.680675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.480675 (E_RNA) where: Base-Base interactions energy: -474.472 where: short stacking energy: -202.107 Base-Backbone interact. energy: -1.453 local terms energy: -232.555489 where: bonds (distance) C4'-P energy: -55.393 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -3.480 tors. eta vs tors. theta energy: -62.380 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: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -758.525037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.525037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.925037 (E_RNA) where: Base-Base interactions energy: -406.295 where: short stacking energy: -168.019 Base-Backbone interact. energy: -2.122 local terms energy: -211.508325 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -736.042348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.042348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.442348 (E_RNA) where: Base-Base interactions energy: -380.447 where: short stacking energy: -151.039 Base-Backbone interact. energy: 0.407 local terms energy: -217.402683 where: bonds (distance) C4'-P energy: -52.394 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1050.776952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.776952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.576952 (E_RNA) where: Base-Base interactions energy: -604.093 where: short stacking energy: -279.919 Base-Backbone interact. energy: -0.037 local terms energy: -304.446292 where: bonds (distance) C4'-P energy: -54.894 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -66.869 flat angles P-C4'-P energy: -43.959 tors. eta vs tors. theta energy: -82.181 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1075.843195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.843195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.643195 (E_RNA) where: Base-Base interactions energy: -619.113 where: short stacking energy: -282.061 Base-Backbone interact. energy: -0.262 local terms energy: -314.268707 where: bonds (distance) C4'-P energy: -60.007 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -70.722 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -89.556 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1028.850468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.850468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.650468 (E_RNA) where: Base-Base interactions energy: -580.174 where: short stacking energy: -280.534 Base-Backbone interact. energy: -0.712 local terms energy: -305.764837 where: bonds (distance) C4'-P energy: -56.432 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -47.023 tors. eta vs tors. theta energy: -83.148 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1002.970370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.970370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.570370 (E_RNA) where: Base-Base interactions energy: -585.857 where: short stacking energy: -261.789 Base-Backbone interact. energy: 0.260 local terms energy: -276.973371 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -60.795 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -922.758668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.758668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.358668 (E_RNA) where: Base-Base interactions energy: -522.484 where: short stacking energy: -200.058 Base-Backbone interact. energy: -1.655 local terms energy: -258.219936 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -61.406 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -907.629438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.629438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.629438 (E_RNA) where: Base-Base interactions energy: -515.639 where: short stacking energy: -219.917 Base-Backbone interact. energy: 1.490 local terms energy: -249.480007 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -64.347 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -819.052607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.052607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.852607 (E_RNA) where: Base-Base interactions energy: -447.914 where: short stacking energy: -179.559 Base-Backbone interact. energy: -1.466 local terms energy: -227.473212 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -65.127 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -798.390250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.390250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.790250 (E_RNA) where: Base-Base interactions energy: -455.054 where: short stacking energy: -192.003 Base-Backbone interact. energy: -0.485 local terms energy: -204.251550 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -53.205 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -724.511318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.511318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.911318 (E_RNA) where: Base-Base interactions energy: -379.041 where: short stacking energy: -135.898 Base-Backbone interact. energy: -1.010 local terms energy: -205.860011 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -761.625398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.625398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.625398 (E_RNA) where: Base-Base interactions energy: -406.434 where: short stacking energy: -147.111 Base-Backbone interact. energy: -1.341 local terms energy: -209.850324 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1058.582670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.582670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.582670 (E_RNA) where: Base-Base interactions energy: -615.313 where: short stacking energy: -284.641 Base-Backbone interact. energy: -1.241 local terms energy: -298.028660 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -61.558 flat angles C4'-P-C4' energy: -63.474 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -85.191 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1063.151712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.151712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.151712 (E_RNA) where: Base-Base interactions energy: -613.329 where: short stacking energy: -291.952 Base-Backbone interact. energy: -0.555 local terms energy: -305.267518 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -64.239 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -94.654 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1036.704489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.704489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.504489 (E_RNA) where: Base-Base interactions energy: -606.076 where: short stacking energy: -277.551 Base-Backbone interact. energy: -0.518 local terms energy: -287.910679 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -53.738 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -84.028 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1019.524402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.524402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.124402 (E_RNA) where: Base-Base interactions energy: -586.448 where: short stacking energy: -253.946 Base-Backbone interact. energy: -0.196 local terms energy: -292.480645 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -57.932 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -47.916 tors. eta vs tors. theta energy: -85.077 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -933.043546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.043546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.843546 (E_RNA) where: Base-Base interactions energy: -528.006 where: short stacking energy: -226.691 Base-Backbone interact. energy: -1.804 local terms energy: -261.033070 where: bonds (distance) C4'-P energy: -53.417 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -67.371 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -921.877680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.877680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.677680 (E_RNA) where: Base-Base interactions energy: -530.675 where: short stacking energy: -221.230 Base-Backbone interact. energy: -0.481 local terms energy: -248.522267 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -797.025881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.025881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.425881 (E_RNA) where: Base-Base interactions energy: -427.574 where: short stacking energy: -181.847 Base-Backbone interact. energy: -0.307 local terms energy: -230.544539 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -819.197344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.197344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.997344 (E_RNA) where: Base-Base interactions energy: -461.256 where: short stacking energy: -180.691 Base-Backbone interact. energy: -0.932 local terms energy: -214.809173 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -749.183420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.183420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.783420 (E_RNA) where: Base-Base interactions energy: -402.731 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.158 local terms energy: -214.894346 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -751.487328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.487328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.687328 (E_RNA) where: Base-Base interactions energy: -401.589 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.177 local terms energy: -212.921204 where: bonds (distance) C4'-P energy: -55.777 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1054.452900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.452900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.252900 (E_RNA) where: Base-Base interactions energy: -599.134 where: short stacking energy: -268.750 Base-Backbone interact. energy: -0.091 local terms energy: -313.028054 where: bonds (distance) C4'-P energy: -59.503 bonds (distance) P-C4' energy: -59.220 flat angles C4'-P-C4' energy: -61.346 flat angles P-C4'-P energy: -49.850 tors. eta vs tors. theta energy: -83.108 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1048.298854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.298854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.898854 (E_RNA) where: Base-Base interactions energy: -622.776 where: short stacking energy: -274.810 Base-Backbone interact. energy: 3.634 local terms energy: -288.756559 where: bonds (distance) C4'-P energy: -55.201 bonds (distance) P-C4' energy: -57.366 flat angles C4'-P-C4' energy: -63.884 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -75.183 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1028.679566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.679566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.279566 (E_RNA) where: Base-Base interactions energy: -595.381 where: short stacking energy: -267.426 Base-Backbone interact. energy: -0.388 local terms energy: -292.510492 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -64.269 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -80.321 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1021.917726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.917726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.517726 (E_RNA) where: Base-Base interactions energy: -580.472 where: short stacking energy: -274.473 Base-Backbone interact. energy: 0.718 local terms energy: -301.763378 where: bonds (distance) C4'-P energy: -57.223 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -64.373 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -89.157 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -927.935849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.935849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.935849 (E_RNA) where: Base-Base interactions energy: -516.995 where: short stacking energy: -219.079 Base-Backbone interact. energy: -0.158 local terms energy: -266.782945 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -64.657 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -909.736702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.736702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.936702 (E_RNA) where: Base-Base interactions energy: -508.138 where: short stacking energy: -223.957 Base-Backbone interact. energy: 0.304 local terms energy: -265.102343 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -62.438 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -68.145 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -846.255704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.255704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.855704 (E_RNA) where: Base-Base interactions energy: -465.184 where: short stacking energy: -191.905 Base-Backbone interact. energy: 0.182 local terms energy: -240.853614 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -56.966 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -770.494487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.494487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.094487 (E_RNA) where: Base-Base interactions energy: -418.190 where: short stacking energy: -172.556 Base-Backbone interact. energy: -0.672 local terms energy: -211.232552 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -755.530907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.530907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.330907 (E_RNA) where: Base-Base interactions energy: -392.540 where: short stacking energy: -153.235 Base-Backbone interact. energy: -0.785 local terms energy: -220.005669 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -753.881866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.881866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.681866 (E_RNA) where: Base-Base interactions energy: -411.118 where: short stacking energy: -156.149 Base-Backbone interact. energy: -2.481 local terms energy: -198.083079 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1072.713421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.713421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.713421 (E_RNA) where: Base-Base interactions energy: -618.180 where: short stacking energy: -276.260 Base-Backbone interact. energy: -0.111 local terms energy: -310.422540 where: bonds (distance) C4'-P energy: -61.978 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -66.524 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -82.082 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1043.648436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.648436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.648436 (E_RNA) where: Base-Base interactions energy: -587.175 where: short stacking energy: -252.181 Base-Backbone interact. energy: -1.880 local terms energy: -310.593542 where: bonds (distance) C4'-P energy: -60.109 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -62.017 flat angles P-C4'-P energy: -44.462 tors. eta vs tors. theta energy: -80.393 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1016.947267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.947267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.747267 (E_RNA) where: Base-Base interactions energy: -591.879 where: short stacking energy: -254.992 Base-Backbone interact. energy: -1.163 local terms energy: -281.704713 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -63.985 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -69.077 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -973.630129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.630129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.630129 (E_RNA) where: Base-Base interactions energy: -571.809 where: short stacking energy: -249.636 Base-Backbone interact. energy: -0.596 local terms energy: -257.224973 where: bonds (distance) C4'-P energy: -59.445 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -69.999 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -963.352230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.352230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.952230 (E_RNA) where: Base-Base interactions energy: -546.526 where: short stacking energy: -235.447 Base-Backbone interact. energy: -0.370 local terms energy: -276.056370 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -43.788 tors. eta vs tors. theta energy: -75.491 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -896.084101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.084101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.884101 (E_RNA) where: Base-Base interactions energy: -501.197 where: short stacking energy: -210.703 Base-Backbone interact. energy: -0.772 local terms energy: -251.915363 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -62.381 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -848.177044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.177044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.177044 (E_RNA) where: Base-Base interactions energy: -463.525 where: short stacking energy: -191.756 Base-Backbone interact. energy: 0.613 local terms energy: -250.265022 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -52.535 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: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -797.931447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.931447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.731447 (E_RNA) where: Base-Base interactions energy: -417.914 where: short stacking energy: -170.312 Base-Backbone interact. energy: -1.459 local terms energy: -236.358123 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -781.931515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.931515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.731515 (E_RNA) where: Base-Base interactions energy: -429.633 where: short stacking energy: -168.837 Base-Backbone interact. energy: 4.697 local terms energy: -214.795578 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -756.474808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.474808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.874808 (E_RNA) where: Base-Base interactions energy: -419.856 where: short stacking energy: -179.279 Base-Backbone interact. energy: -0.393 local terms energy: -197.625192 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -55.079 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1080.018608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.018608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.018608 (E_RNA) where: Base-Base interactions energy: -621.412 where: short stacking energy: -286.690 Base-Backbone interact. energy: -0.132 local terms energy: -314.474262 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -61.836 flat angles P-C4'-P energy: -49.115 tors. eta vs tors. theta energy: -96.518 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1055.450572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.450572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.450572 (E_RNA) where: Base-Base interactions energy: -629.174 where: short stacking energy: -280.221 Base-Backbone interact. energy: -0.982 local terms energy: -281.294801 where: bonds (distance) C4'-P energy: -55.204 bonds (distance) P-C4' energy: -57.101 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -82.004 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1042.772008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.772008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.772008 (E_RNA) where: Base-Base interactions energy: -611.428 where: short stacking energy: -273.778 Base-Backbone interact. energy: -0.234 local terms energy: -287.109979 where: bonds (distance) C4'-P energy: -54.242 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -84.437 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -958.281282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.281282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.081282 (E_RNA) where: Base-Base interactions energy: -551.328 where: short stacking energy: -247.618 Base-Backbone interact. energy: -0.584 local terms energy: -264.168968 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -58.591 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -70.763 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -952.370541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.370541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.970541 (E_RNA) where: Base-Base interactions energy: -525.633 where: short stacking energy: -234.861 Base-Backbone interact. energy: -0.405 local terms energy: -285.933485 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -77.860 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -923.067271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.067271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.667271 (E_RNA) where: Base-Base interactions energy: -516.755 where: short stacking energy: -217.967 Base-Backbone interact. energy: -0.337 local terms energy: -265.575949 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -861.889970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.889970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.689970 (E_RNA) where: Base-Base interactions energy: -472.428 where: short stacking energy: -207.449 Base-Backbone interact. energy: -0.889 local terms energy: -246.372236 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -57.078 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -793.812390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.812390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.412390 (E_RNA) where: Base-Base interactions energy: -427.396 where: short stacking energy: -176.634 Base-Backbone interact. energy: -0.438 local terms energy: -225.578102 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -769.211968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.211968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.011968 (E_RNA) where: Base-Base interactions energy: -407.183 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.592 local terms energy: -219.236192 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -747.501134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.501134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.101134 (E_RNA) where: Base-Base interactions energy: -406.620 where: short stacking energy: -152.627 Base-Backbone interact. energy: 2.939 local terms energy: -203.420425 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1079.996332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.996332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.996332 (E_RNA) where: Base-Base interactions energy: -623.540 where: short stacking energy: -299.282 Base-Backbone interact. energy: -0.451 local terms energy: -312.004567 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -63.660 flat angles C4'-P-C4' energy: -66.318 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -90.230 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1024.322484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.322484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.322484 (E_RNA) where: Base-Base interactions energy: -597.829 where: short stacking energy: -261.757 Base-Backbone interact. energy: -0.154 local terms energy: -282.339276 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -56.832 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -73.680 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1020.717063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.717063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.717063 (E_RNA) where: Base-Base interactions energy: -575.931 where: short stacking energy: -267.961 Base-Backbone interact. energy: -1.194 local terms energy: -299.592770 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -68.310 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -82.630 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -988.262738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.262738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.862738 (E_RNA) where: Base-Base interactions energy: -561.308 where: short stacking energy: -250.517 Base-Backbone interact. energy: -1.965 local terms energy: -284.589215 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -43.583 tors. eta vs tors. theta energy: -75.989 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -927.546381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.546381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.346381 (E_RNA) where: Base-Base interactions energy: -520.951 where: short stacking energy: -236.989 Base-Backbone interact. energy: 0.258 local terms energy: -264.653292 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -56.076 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -68.164 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -925.243889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.243889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.643889 (E_RNA) where: Base-Base interactions energy: -529.844 where: short stacking energy: -221.268 Base-Backbone interact. energy: -0.464 local terms energy: -256.335511 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -66.606 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -878.292159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.292159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.092159 (E_RNA) where: Base-Base interactions energy: -476.115 where: short stacking energy: -209.071 Base-Backbone interact. energy: -1.497 local terms energy: -258.479485 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -61.722 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -819.499493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.499493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.699493 (E_RNA) where: Base-Base interactions energy: -458.333 where: short stacking energy: -176.562 Base-Backbone interact. energy: -0.793 local terms energy: -223.572704 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -61.934 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -40.523 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: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -739.876358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.876358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.076358 (E_RNA) where: Base-Base interactions energy: -382.524 where: short stacking energy: -150.625 Base-Backbone interact. energy: 2.315 local terms energy: -231.866883 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -38.812 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: 119 Temperature: 1.350000 Total energy: -758.269425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.269425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.869425 (E_RNA) where: Base-Base interactions energy: -417.346 where: short stacking energy: -161.826 Base-Backbone interact. energy: 1.043 local terms energy: -201.565542 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1073.491782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.491782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.291782 (E_RNA) where: Base-Base interactions energy: -625.373 where: short stacking energy: -290.033 Base-Backbone interact. energy: -0.118 local terms energy: -305.801156 where: bonds (distance) C4'-P energy: -57.080 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -70.375 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -88.304 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1034.544448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.544448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.544448 (E_RNA) where: Base-Base interactions energy: -586.572 where: short stacking energy: -270.064 Base-Backbone interact. energy: -0.734 local terms energy: -303.238087 where: bonds (distance) C4'-P energy: -58.547 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -66.427 flat angles P-C4'-P energy: -42.429 tors. eta vs tors. theta energy: -82.481 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1007.661175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.661175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.461175 (E_RNA) where: Base-Base interactions energy: -588.298 where: short stacking energy: -266.153 Base-Backbone interact. energy: 0.220 local terms energy: -277.383246 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -78.657 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -982.304686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.304686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.104686 (E_RNA) where: Base-Base interactions energy: -570.929 where: short stacking energy: -261.088 Base-Backbone interact. energy: 1.998 local terms energy: -271.173861 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -54.399 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -73.917 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -949.831045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.831045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.231045 (E_RNA) where: Base-Base interactions energy: -542.046 where: short stacking energy: -236.017 Base-Backbone interact. energy: -0.563 local terms energy: -268.621842 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -63.100 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -68.480 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -921.672029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.672029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.672029 (E_RNA) where: Base-Base interactions energy: -513.921 where: short stacking energy: -211.969 Base-Backbone interact. energy: -3.229 local terms energy: -260.521781 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -64.860 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -867.283529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.283529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.083529 (E_RNA) where: Base-Base interactions energy: -469.626 where: short stacking energy: -204.975 Base-Backbone interact. energy: -1.203 local terms energy: -254.254747 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -54.811 flat angles C4'-P-C4' energy: -58.905 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -61.951 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -807.532185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.532185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.932185 (E_RNA) where: Base-Base interactions energy: -442.505 where: short stacking energy: -175.852 Base-Backbone interact. energy: -0.560 local terms energy: -225.867372 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -762.115346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.115346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.715346 (E_RNA) where: Base-Base interactions energy: -412.236 where: short stacking energy: -179.820 Base-Backbone interact. energy: -0.160 local terms energy: -209.319477 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -765.821736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.821736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.621736 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.110 local terms energy: -208.944449 where: bonds (distance) C4'-P energy: -50.049 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1078.835335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.835335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.835335 (E_RNA) where: Base-Base interactions energy: -625.531 where: short stacking energy: -281.621 Base-Backbone interact. energy: -0.001 local terms energy: -309.303607 where: bonds (distance) C4'-P energy: -59.165 bonds (distance) P-C4' energy: -60.626 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -85.216 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1044.821885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.821885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.621885 (E_RNA) where: Base-Base interactions energy: -583.330 where: short stacking energy: -273.692 Base-Backbone interact. energy: -0.034 local terms energy: -319.258405 where: bonds (distance) C4'-P energy: -60.070 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -66.300 flat angles P-C4'-P energy: -43.970 tors. eta vs tors. theta energy: -92.568 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1012.325706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.325706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.125706 (E_RNA) where: Base-Base interactions energy: -583.584 where: short stacking energy: -266.490 Base-Backbone interact. energy: 2.058 local terms energy: -288.600433 where: bonds (distance) C4'-P energy: -56.542 bonds (distance) P-C4' energy: -56.460 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -80.581 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -984.876310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.876310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.876310 (E_RNA) where: Base-Base interactions energy: -540.363 where: short stacking energy: -232.473 Base-Backbone interact. energy: 0.148 local terms energy: -300.661131 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -61.465 flat angles C4'-P-C4' energy: -63.682 flat angles P-C4'-P energy: -47.321 tors. eta vs tors. theta energy: -73.369 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -962.050463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.050463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.650463 (E_RNA) where: Base-Base interactions energy: -551.461 where: short stacking energy: -232.420 Base-Backbone interact. energy: -1.366 local terms energy: -268.822681 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -64.312 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -875.044110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.044110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.044110 (E_RNA) where: Base-Base interactions energy: -482.836 where: short stacking energy: -206.799 Base-Backbone interact. energy: -0.872 local terms energy: -247.336638 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -44.486 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -880.634159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.634159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.634159 (E_RNA) where: Base-Base interactions energy: -506.382 where: short stacking energy: -214.537 Base-Backbone interact. energy: -0.331 local terms energy: -229.921263 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -55.314 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -793.347586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.347586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.947586 (E_RNA) where: Base-Base interactions energy: -444.588 where: short stacking energy: -191.004 Base-Backbone interact. energy: -1.281 local terms energy: -207.078312 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -783.046957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.046957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.046957 (E_RNA) where: Base-Base interactions energy: -431.738 where: short stacking energy: -172.035 Base-Backbone interact. energy: -1.411 local terms energy: -205.897592 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -772.307101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.307101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.307101 (E_RNA) where: Base-Base interactions energy: -429.441 where: short stacking energy: -157.102 Base-Backbone interact. energy: -1.499 local terms energy: -197.366993 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1076.880621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.880621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.880621 (E_RNA) where: Base-Base interactions energy: -625.994 where: short stacking energy: -289.760 Base-Backbone interact. energy: -0.324 local terms energy: -306.562526 where: bonds (distance) C4'-P energy: -61.381 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -65.080 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -91.164 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1037.454345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.454345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.254345 (E_RNA) where: Base-Base interactions energy: -585.733 where: short stacking energy: -267.628 Base-Backbone interact. energy: -0.106 local terms energy: -309.415771 where: bonds (distance) C4'-P energy: -58.667 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -66.104 flat angles P-C4'-P energy: -45.874 tors. eta vs tors. theta energy: -83.970 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1035.714323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.714323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.514323 (E_RNA) where: Base-Base interactions energy: -597.763 where: short stacking energy: -250.808 Base-Backbone interact. energy: 0.058 local terms energy: -295.808944 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -63.652 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -76.753 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -990.717061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.717061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.317061 (E_RNA) where: Base-Base interactions energy: -564.588 where: short stacking energy: -271.410 Base-Backbone interact. energy: -0.466 local terms energy: -285.263702 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -57.377 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -81.002 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -961.454413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.454413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.054413 (E_RNA) where: Base-Base interactions energy: -554.422 where: short stacking energy: -230.859 Base-Backbone interact. energy: -2.487 local terms energy: -264.145974 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -68.736 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -865.971149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.971149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.771149 (E_RNA) where: Base-Base interactions energy: -494.990 where: short stacking energy: -179.421 Base-Backbone interact. energy: -1.600 local terms energy: -227.180793 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -904.615192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.615192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.215192 (E_RNA) where: Base-Base interactions energy: -523.918 where: short stacking energy: -219.855 Base-Backbone interact. energy: -0.210 local terms energy: -240.087393 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -65.809 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -822.722869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.722869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.922869 (E_RNA) where: Base-Base interactions energy: -451.651 where: short stacking energy: -202.174 Base-Backbone interact. energy: -0.348 local terms energy: -233.923668 where: bonds (distance) C4'-P energy: -60.774 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -54.976 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -797.191362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.191362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.791362 (E_RNA) where: Base-Base interactions energy: -440.384 where: short stacking energy: -176.682 Base-Backbone interact. energy: 2.047 local terms energy: -218.454565 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -763.369487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.369487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.169487 (E_RNA) where: Base-Base interactions energy: -414.804 where: short stacking energy: -158.026 Base-Backbone interact. energy: 2.589 local terms energy: -208.954714 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1066.653488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.653488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.653488 (E_RNA) where: Base-Base interactions energy: -613.885 where: short stacking energy: -278.434 Base-Backbone interact. energy: -0.255 local terms energy: -308.513744 where: bonds (distance) C4'-P energy: -59.666 bonds (distance) P-C4' energy: -60.489 flat angles C4'-P-C4' energy: -59.764 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -89.601 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1053.540171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.540171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.540171 (E_RNA) where: Base-Base interactions energy: -611.201 where: short stacking energy: -272.679 Base-Backbone interact. energy: -0.378 local terms energy: -297.961174 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -58.622 flat angles C4'-P-C4' energy: -60.660 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -81.193 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1027.858251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.858251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.658251 (E_RNA) where: Base-Base interactions energy: -591.699 where: short stacking energy: -260.313 Base-Backbone interact. energy: -0.467 local terms energy: -293.492335 where: bonds (distance) C4'-P energy: -59.408 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -60.220 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -81.167 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -990.947112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.947112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.547112 (E_RNA) where: Base-Base interactions energy: -563.934 where: short stacking energy: -253.975 Base-Backbone interact. energy: -0.646 local terms energy: -285.966682 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -78.544 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -942.605333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.605333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.205333 (E_RNA) where: Base-Base interactions energy: -543.961 where: short stacking energy: -221.449 Base-Backbone interact. energy: -0.687 local terms energy: -257.557484 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -73.594 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -916.841334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.841334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.841334 (E_RNA) where: Base-Base interactions energy: -511.975 where: short stacking energy: -233.685 Base-Backbone interact. energy: 0.917 local terms energy: -270.783356 where: bonds (distance) C4'-P energy: -55.252 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -67.373 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: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -815.729272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.729272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.329272 (E_RNA) where: Base-Base interactions energy: -475.346 where: short stacking energy: -182.940 Base-Backbone interact. energy: -0.956 local terms energy: -199.027684 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -779.943367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.943367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.543367 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -180.112 Base-Backbone interact. energy: 2.453 local terms energy: -218.928828 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -56.551 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -843.820333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.820333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.820333 (E_RNA) where: Base-Base interactions energy: -468.410 where: short stacking energy: -191.062 Base-Backbone interact. energy: -0.117 local terms energy: -231.293213 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -62.402 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -741.478100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.478100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.278100 (E_RNA) where: Base-Base interactions energy: -402.735 where: short stacking energy: -169.438 Base-Backbone interact. energy: 0.324 local terms energy: -205.866470 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1070.416658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.416658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.816658 (E_RNA) where: Base-Base interactions energy: -619.740 where: short stacking energy: -275.443 Base-Backbone interact. energy: 0.144 local terms energy: -312.221400 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -60.166 flat angles C4'-P-C4' energy: -68.579 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -90.182 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1066.529364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.529364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.529364 (E_RNA) where: Base-Base interactions energy: -620.034 where: short stacking energy: -276.222 Base-Backbone interact. energy: -0.545 local terms energy: -301.950368 where: bonds (distance) C4'-P energy: -58.513 bonds (distance) P-C4' energy: -56.703 flat angles C4'-P-C4' energy: -62.433 flat angles P-C4'-P energy: -42.057 tors. eta vs tors. theta energy: -82.245 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1011.967190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.967190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.967190 (E_RNA) where: Base-Base interactions energy: -577.179 where: short stacking energy: -248.802 Base-Backbone interact. energy: -0.545 local terms energy: -290.244064 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -61.485 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -77.404 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -986.313715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.313715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.313715 (E_RNA) where: Base-Base interactions energy: -557.799 where: short stacking energy: -263.456 Base-Backbone interact. energy: -0.445 local terms energy: -284.070015 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -62.029 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -76.588 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -953.580220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.580220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.580220 (E_RNA) where: Base-Base interactions energy: -545.579 where: short stacking energy: -233.861 Base-Backbone interact. energy: -1.196 local terms energy: -262.805365 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -65.581 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -76.339 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -881.887932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.887932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.487932 (E_RNA) where: Base-Base interactions energy: -485.786 where: short stacking energy: -204.861 Base-Backbone interact. energy: -0.507 local terms energy: -255.194627 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -67.261 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -825.104323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.104323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.704323 (E_RNA) where: Base-Base interactions energy: -460.080 where: short stacking energy: -193.735 Base-Backbone interact. energy: -1.554 local terms energy: -223.070773 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -800.364821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.364821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.364821 (E_RNA) where: Base-Base interactions energy: -442.712 where: short stacking energy: -184.867 Base-Backbone interact. energy: 0.981 local terms energy: -223.633455 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -42.756 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: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -847.838994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.838994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.638994 (E_RNA) where: Base-Base interactions energy: -473.743 where: short stacking energy: -196.872 Base-Backbone interact. energy: -0.806 local terms energy: -231.089238 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -63.349 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -746.075889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.075889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.675889 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -164.168 Base-Backbone interact. energy: -1.013 local terms energy: -190.455589 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1082.576776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.576776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.376776 (E_RNA) where: Base-Base interactions energy: -627.377 where: short stacking energy: -285.795 Base-Backbone interact. energy: -1.478 local terms energy: -311.521490 where: bonds (distance) C4'-P energy: -64.972 bonds (distance) P-C4' energy: -63.489 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -88.811 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1080.709176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.709176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.709176 (E_RNA) where: Base-Base interactions energy: -654.806 where: short stacking energy: -271.109 Base-Backbone interact. energy: -0.140 local terms energy: -281.763454 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -85.974 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1001.536893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.536893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.536893 (E_RNA) where: Base-Base interactions energy: -561.642 where: short stacking energy: -251.030 Base-Backbone interact. energy: -0.407 local terms energy: -295.488159 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -61.275 flat angles C4'-P-C4' energy: -60.745 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -82.707 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -985.669070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.669070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.669070 (E_RNA) where: Base-Base interactions energy: -561.222 where: short stacking energy: -248.896 Base-Backbone interact. energy: -0.781 local terms energy: -279.666372 where: bonds (distance) C4'-P energy: -56.485 bonds (distance) P-C4' energy: -58.515 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -75.631 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -946.112740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.112740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.712740 (E_RNA) where: Base-Base interactions energy: -544.872 where: short stacking energy: -246.437 Base-Backbone interact. energy: 0.966 local terms energy: -261.806775 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -68.644 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -862.531599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.531599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.131599 (E_RNA) where: Base-Base interactions energy: -467.017 where: short stacking energy: -191.919 Base-Backbone interact. energy: -1.687 local terms energy: -253.427338 where: bonds (distance) C4'-P energy: -53.458 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -56.349 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -840.632429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.632429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.432429 (E_RNA) where: Base-Base interactions energy: -460.159 where: short stacking energy: -193.746 Base-Backbone interact. energy: 0.553 local terms energy: -238.826710 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -58.631 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -852.010347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.010347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.610347 (E_RNA) where: Base-Base interactions energy: -463.367 where: short stacking energy: -189.090 Base-Backbone interact. energy: 0.798 local terms energy: -249.041289 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -56.504 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -820.559510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.559510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.359510 (E_RNA) where: Base-Base interactions energy: -447.397 where: short stacking energy: -183.028 Base-Backbone interact. energy: -1.624 local terms energy: -229.339074 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -724.880714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.880714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.280714 (E_RNA) where: Base-Base interactions energy: -376.927 where: short stacking energy: -138.922 Base-Backbone interact. energy: -0.758 local terms energy: -208.595563 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1070.285801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.285801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.085801 (E_RNA) where: Base-Base interactions energy: -614.606 where: short stacking energy: -276.244 Base-Backbone interact. energy: -0.645 local terms energy: -312.834801 where: bonds (distance) C4'-P energy: -63.746 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -88.185 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1048.274728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.274728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.874728 (E_RNA) where: Base-Base interactions energy: -605.536 where: short stacking energy: -281.398 Base-Backbone interact. energy: 0.504 local terms energy: -302.842174 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -61.794 flat angles C4'-P-C4' energy: -59.728 flat angles P-C4'-P energy: -42.967 tors. eta vs tors. theta energy: -84.662 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -997.270980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.270980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.270980 (E_RNA) where: Base-Base interactions energy: -569.078 where: short stacking energy: -254.040 Base-Backbone interact. energy: -0.273 local terms energy: -283.919499 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -81.607 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1005.551135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.551135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.151135 (E_RNA) where: Base-Base interactions energy: -586.167 where: short stacking energy: -265.173 Base-Backbone interact. energy: -0.415 local terms energy: -278.568841 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -59.463 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -81.469 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -979.680080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.680080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.880080 (E_RNA) where: Base-Base interactions energy: -571.631 where: short stacking energy: -247.815 Base-Backbone interact. energy: -0.499 local terms energy: -270.750212 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -62.314 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -75.176 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: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -863.188807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.188807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.988807 (E_RNA) where: Base-Base interactions energy: -463.277 where: short stacking energy: -184.930 Base-Backbone interact. energy: -1.269 local terms energy: -256.442067 where: bonds (distance) C4'-P energy: -60.663 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -915.380301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.380301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.180301 (E_RNA) where: Base-Base interactions energy: -520.286 where: short stacking energy: -234.037 Base-Backbone interact. energy: -1.547 local terms energy: -251.347064 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -75.417 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -860.464577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.464577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.064577 (E_RNA) where: Base-Base interactions energy: -487.308 where: short stacking energy: -206.141 Base-Backbone interact. energy: 1.492 local terms energy: -234.248515 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -56.135 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -784.808409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.808409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.208409 (E_RNA) where: Base-Base interactions energy: -441.576 where: short stacking energy: -176.172 Base-Backbone interact. energy: -0.186 local terms energy: -204.446479 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -684.626147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.626147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.826147 (E_RNA) where: Base-Base interactions energy: -362.373 where: short stacking energy: -132.335 Base-Backbone interact. energy: -0.648 local terms energy: -193.805127 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -65.311 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -26.011 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: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1073.776873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.776873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.576873 (E_RNA) where: Base-Base interactions energy: -628.469 where: short stacking energy: -266.380 Base-Backbone interact. energy: -0.371 local terms energy: -302.736990 where: bonds (distance) C4'-P energy: -62.878 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -63.546 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -81.540 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1047.748004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.748004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.748004 (E_RNA) where: Base-Base interactions energy: -614.149 where: short stacking energy: -286.144 Base-Backbone interact. energy: -0.189 local terms energy: -289.409418 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -61.373 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -81.051 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1012.375877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.375877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.175877 (E_RNA) where: Base-Base interactions energy: -560.653 where: short stacking energy: -256.541 Base-Backbone interact. energy: -0.780 local terms energy: -308.742595 where: bonds (distance) C4'-P energy: -57.776 bonds (distance) P-C4' energy: -59.528 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -52.943 tors. eta vs tors. theta energy: -81.905 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -999.242782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.242782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.242782 (E_RNA) where: Base-Base interactions energy: -574.683 where: short stacking energy: -263.953 Base-Backbone interact. energy: -1.287 local terms energy: -279.273307 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -62.724 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -78.063 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -989.843395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.843395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.243395 (E_RNA) where: Base-Base interactions energy: -565.216 where: short stacking energy: -248.301 Base-Backbone interact. energy: -0.625 local terms energy: -285.402510 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -64.431 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -77.455 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -857.771468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.771468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.571468 (E_RNA) where: Base-Base interactions energy: -463.542 where: short stacking energy: -190.750 Base-Backbone interact. energy: -0.060 local terms energy: -251.969361 where: bonds (distance) C4'-P energy: -51.889 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -858.715862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.715862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.315862 (E_RNA) where: Base-Base interactions energy: -478.520 where: short stacking energy: -192.763 Base-Backbone interact. energy: -0.865 local terms energy: -238.930965 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -56.636 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -838.624113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.624113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.224113 (E_RNA) where: Base-Base interactions energy: -463.123 where: short stacking energy: -202.996 Base-Backbone interact. energy: 0.069 local terms energy: -235.169977 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -60.063 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -836.920432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.920432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.920432 (E_RNA) where: Base-Base interactions energy: -473.225 where: short stacking energy: -204.284 Base-Backbone interact. energy: -0.478 local terms energy: -219.217426 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -681.353225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.353225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.753225 (E_RNA) where: Base-Base interactions energy: -381.184 where: short stacking energy: -151.140 Base-Backbone interact. energy: -1.231 local terms energy: -169.338460 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: -129.600 (S_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: 128 Temperature: 0.900000 Total energy: -1058.549903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.549903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.349903 (E_RNA) where: Base-Base interactions energy: -612.234 where: short stacking energy: -282.087 Base-Backbone interact. energy: 1.550 local terms energy: -305.666216 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -67.591 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -82.291 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1056.028769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.028769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.828769 (E_RNA) where: Base-Base interactions energy: -607.259 where: short stacking energy: -268.076 Base-Backbone interact. energy: -0.457 local terms energy: -306.113024 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -56.098 flat angles C4'-P-C4' energy: -59.496 flat angles P-C4'-P energy: -45.828 tors. eta vs tors. theta energy: -88.771 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1013.519232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.519232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.319232 (E_RNA) where: Base-Base interactions energy: -587.977 where: short stacking energy: -256.874 Base-Backbone interact. energy: -0.616 local terms energy: -282.725719 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -58.950 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -74.776 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -982.006771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.006771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.806771 (E_RNA) where: Base-Base interactions energy: -547.692 where: short stacking energy: -256.696 Base-Backbone interact. energy: -0.467 local terms energy: -291.648002 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -55.401 flat angles C4'-P-C4' energy: -62.869 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -81.021 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -984.892075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.892075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.692075 (E_RNA) where: Base-Base interactions energy: -568.855 where: short stacking energy: -249.315 Base-Backbone interact. energy: -1.408 local terms energy: -272.428366 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -62.095 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -74.299 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -900.268827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.268827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.468827 (E_RNA) where: Base-Base interactions energy: -517.806 where: short stacking energy: -232.971 Base-Backbone interact. energy: 0.875 local terms energy: -246.537894 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -33.073 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: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -861.359328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.359328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.159328 (E_RNA) where: Base-Base interactions energy: -483.323 where: short stacking energy: -199.253 Base-Backbone interact. energy: -0.136 local terms energy: -235.700136 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -56.008 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -865.865168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.865168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.065168 (E_RNA) where: Base-Base interactions energy: -485.369 where: short stacking energy: -205.510 Base-Backbone interact. energy: -0.366 local terms energy: -243.329831 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -61.420 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -52.663 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: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -864.619605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.619605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.019605 (E_RNA) where: Base-Base interactions energy: -486.287 where: short stacking energy: -209.972 Base-Backbone interact. energy: -0.187 local terms energy: -239.545726 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -56.780 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -698.585356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.585356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.785356 (E_RNA) where: Base-Base interactions energy: -363.962 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.358 local terms energy: -206.465905 where: bonds (distance) C4'-P energy: -56.827 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -39.279 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: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1055.090421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.090421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.090421 (E_RNA) where: Base-Base interactions energy: -599.846 where: short stacking energy: -282.665 Base-Backbone interact. energy: -0.193 local terms energy: -311.051132 where: bonds (distance) C4'-P energy: -60.542 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -65.400 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -81.826 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1054.361940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.361940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.361940 (E_RNA) where: Base-Base interactions energy: -618.041 where: short stacking energy: -286.822 Base-Backbone interact. energy: -0.115 local terms energy: -292.205596 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -90.074 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1015.995220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.995220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.795220 (E_RNA) where: Base-Base interactions energy: -576.537 where: short stacking energy: -255.280 Base-Backbone interact. energy: -0.156 local terms energy: -297.102773 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -62.545 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -79.883 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -976.596847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.596847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.596847 (E_RNA) where: Base-Base interactions energy: -549.655 where: short stacking energy: -250.318 Base-Backbone interact. energy: -0.739 local terms energy: -282.202719 where: bonds (distance) C4'-P energy: -54.399 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -43.447 tors. eta vs tors. theta energy: -80.815 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -958.153124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.153124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.153124 (E_RNA) where: Base-Base interactions energy: -552.506 where: short stacking energy: -241.257 Base-Backbone interact. energy: -1.277 local terms energy: -260.370883 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -62.887 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -951.907521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.907521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.907521 (E_RNA) where: Base-Base interactions energy: -536.613 where: short stacking energy: -239.956 Base-Backbone interact. energy: -0.393 local terms energy: -270.902086 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -75.146 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -883.765688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.765688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.565688 (E_RNA) where: Base-Base interactions energy: -495.234 where: short stacking energy: -208.542 Base-Backbone interact. energy: -0.921 local terms energy: -245.410413 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -59.337 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -57.260 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -848.674402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.674402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.674402 (E_RNA) where: Base-Base interactions energy: -452.270 where: short stacking energy: -201.074 Base-Backbone interact. energy: 0.143 local terms energy: -261.547839 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -64.294 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -61.447 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: 129 Temperature: 1.300000 Total energy: -819.319293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.319293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.119293 (E_RNA) where: Base-Base interactions energy: -447.899 where: short stacking energy: -199.756 Base-Backbone interact. energy: 0.562 local terms energy: -229.782156 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -57.150 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -705.524998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.524998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.124998 (E_RNA) where: Base-Base interactions energy: -380.454 where: short stacking energy: -139.835 Base-Backbone interact. energy: 0.093 local terms energy: -184.763903 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1078.326806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.326806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.126806 (E_RNA) where: Base-Base interactions energy: -621.130 where: short stacking energy: -284.362 Base-Backbone interact. energy: -0.776 local terms energy: -314.220494 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -58.718 flat angles C4'-P-C4' energy: -65.281 flat angles P-C4'-P energy: -45.907 tors. eta vs tors. theta energy: -90.178 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -999.302981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.302981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.302981 (E_RNA) where: Base-Base interactions energy: -575.005 where: short stacking energy: -249.476 Base-Backbone interact. energy: -0.586 local terms energy: -279.711761 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -65.956 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -75.808 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1011.960928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.960928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.960928 (E_RNA) where: Base-Base interactions energy: -583.830 where: short stacking energy: -260.340 Base-Backbone interact. energy: 1.387 local terms energy: -285.517207 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -62.286 flat angles P-C4'-P energy: -40.974 tors. eta vs tors. theta energy: -78.760 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -984.884712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.884712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.484712 (E_RNA) where: Base-Base interactions energy: -559.120 where: short stacking energy: -246.770 Base-Backbone interact. energy: -0.605 local terms energy: -284.759991 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -71.373 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -73.887 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -984.177211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.177211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.177211 (E_RNA) where: Base-Base interactions energy: -561.116 where: short stacking energy: -252.644 Base-Backbone interact. energy: -0.622 local terms energy: -278.439274 where: bonds (distance) C4'-P energy: -62.549 bonds (distance) P-C4' energy: -54.123 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -74.116 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -950.807735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.807735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.207735 (E_RNA) where: Base-Base interactions energy: -545.811 where: short stacking energy: -228.303 Base-Backbone interact. energy: -0.663 local terms energy: -265.734170 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -71.395 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -883.712309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.712309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.312309 (E_RNA) where: Base-Base interactions energy: -481.296 where: short stacking energy: -209.635 Base-Backbone interact. energy: 1.305 local terms energy: -263.321751 where: bonds (distance) C4'-P energy: -55.588 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -70.246 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -866.466889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.466889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.066889 (E_RNA) where: Base-Base interactions energy: -478.048 where: short stacking energy: -188.719 Base-Backbone interact. energy: -0.297 local terms energy: -247.722236 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -54.967 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -706.067977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.067977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.067977 (E_RNA) where: Base-Base interactions energy: -379.272 where: short stacking energy: -154.277 Base-Backbone interact. energy: -1.231 local terms energy: -190.565703 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -31.505 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: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -749.380748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.380748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.380748 (E_RNA) where: Base-Base interactions energy: -410.032 where: short stacking energy: -172.205 Base-Backbone interact. energy: 0.705 local terms energy: -196.054140 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -59.085 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -29.024 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1076.287288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.287288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.287288 (E_RNA) where: Base-Base interactions energy: -611.985 where: short stacking energy: -284.516 Base-Backbone interact. energy: -0.455 local terms energy: -319.846802 where: bonds (distance) C4'-P energy: -60.925 bonds (distance) P-C4' energy: -60.879 flat angles C4'-P-C4' energy: -64.754 flat angles P-C4'-P energy: -48.508 tors. eta vs tors. theta energy: -84.781 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1046.896242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.896242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.896242 (E_RNA) where: Base-Base interactions energy: -606.082 where: short stacking energy: -268.349 Base-Backbone interact. energy: -0.574 local terms energy: -296.240726 where: bonds (distance) C4'-P energy: -61.910 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -58.592 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -80.729 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -989.823273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.823273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.623273 (E_RNA) where: Base-Base interactions energy: -557.676 where: short stacking energy: -257.948 Base-Backbone interact. energy: -0.218 local terms energy: -289.729471 where: bonds (distance) C4'-P energy: -57.343 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -65.143 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -75.911 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -975.326715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.326715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.126715 (E_RNA) where: Base-Base interactions energy: -558.585 where: short stacking energy: -247.382 Base-Backbone interact. energy: -0.206 local terms energy: -274.335981 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -44.827 tors. eta vs tors. theta energy: -70.023 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -973.983298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.983298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.783298 (E_RNA) where: Base-Base interactions energy: -551.949 where: short stacking energy: -257.953 Base-Backbone interact. energy: -0.221 local terms energy: -279.613657 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -60.460 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -81.969 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -959.932161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.932161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.932161 (E_RNA) where: Base-Base interactions energy: -555.040 where: short stacking energy: -241.873 Base-Backbone interact. energy: -0.354 local terms energy: -260.537650 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -59.509 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -78.369 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -870.276867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.276867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.276867 (E_RNA) where: Base-Base interactions energy: -484.240 where: short stacking energy: -201.136 Base-Backbone interact. energy: -0.505 local terms energy: -241.531865 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -56.672 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -848.906533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.906533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.706533 (E_RNA) where: Base-Base interactions energy: -471.126 where: short stacking energy: -204.912 Base-Backbone interact. energy: -0.305 local terms energy: -235.274772 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -58.096 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -53.504 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -721.783890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.783890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.983890 (E_RNA) where: Base-Base interactions energy: -377.594 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.697 local terms energy: -215.692949 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -39.283 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: 131 Temperature: 1.350000 Total energy: -729.052472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.052472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.652472 (E_RNA) where: Base-Base interactions energy: -402.387 where: short stacking energy: -157.412 Base-Backbone interact. energy: 1.374 local terms energy: -196.639034 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -59.381 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1079.708743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.708743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.508743 (E_RNA) where: Base-Base interactions energy: -625.964 where: short stacking energy: -261.979 Base-Backbone interact. energy: -0.823 local terms energy: -310.721602 where: bonds (distance) C4'-P energy: -60.784 bonds (distance) P-C4' energy: -56.061 flat angles C4'-P-C4' energy: -66.094 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -83.629 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1064.529617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.529617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.529617 (E_RNA) where: Base-Base interactions energy: -608.059 where: short stacking energy: -288.072 Base-Backbone interact. energy: -0.531 local terms energy: -311.939260 where: bonds (distance) C4'-P energy: -54.656 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -64.872 flat angles P-C4'-P energy: -48.218 tors. eta vs tors. theta energy: -93.811 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1020.112114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.112114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.912114 (E_RNA) where: Base-Base interactions energy: -588.725 where: short stacking energy: -250.007 Base-Backbone interact. energy: -0.345 local terms energy: -288.841658 where: bonds (distance) C4'-P energy: -55.580 bonds (distance) P-C4' energy: -60.029 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -79.302 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -966.139431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.139431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.939431 (E_RNA) where: Base-Base interactions energy: -553.530 where: short stacking energy: -247.478 Base-Backbone interact. energy: -1.312 local terms energy: -269.096750 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -69.640 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -967.919137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.919137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.319137 (E_RNA) where: Base-Base interactions energy: -556.074 where: short stacking energy: -258.494 Base-Backbone interact. energy: -0.110 local terms energy: -273.134589 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -74.493 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -937.839371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.839371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.839371 (E_RNA) where: Base-Base interactions energy: -526.084 where: short stacking energy: -228.888 Base-Backbone interact. energy: 0.691 local terms energy: -268.446615 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -60.886 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -68.388 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -897.336905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.336905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.736905 (E_RNA) where: Base-Base interactions energy: -517.673 where: short stacking energy: -216.934 Base-Backbone interact. energy: -0.984 local terms energy: -240.079869 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -44.772 tors. eta vs tors. theta energy: -66.106 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -840.529593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.529593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.529593 (E_RNA) where: Base-Base interactions energy: -479.243 where: short stacking energy: -196.230 Base-Backbone interact. energy: -0.494 local terms energy: -225.792580 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -53.549 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -56.974 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -739.948918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.948918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.348918 (E_RNA) where: Base-Base interactions energy: -387.152 where: short stacking energy: -168.869 Base-Backbone interact. energy: 0.838 local terms energy: -224.035778 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: -129.600 (S_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: 132 Temperature: 1.350000 Total energy: -731.272931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.272931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.472931 (E_RNA) where: Base-Base interactions energy: -384.028 where: short stacking energy: -169.364 Base-Backbone interact. energy: 2.399 local terms energy: -221.844024 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -54.754 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -45.614 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: 133 Temperature: 0.900000 Total energy: -1077.043841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.043841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.043841 (E_RNA) where: Base-Base interactions energy: -609.966 where: short stacking energy: -267.752 Base-Backbone interact. energy: -0.386 local terms energy: -322.692395 where: bonds (distance) C4'-P energy: -57.856 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -86.793 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1059.857221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.857221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.857221 (E_RNA) where: Base-Base interactions energy: -617.708 where: short stacking energy: -283.112 Base-Backbone interact. energy: -0.496 local terms energy: -297.653542 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -59.550 flat angles C4'-P-C4' energy: -63.629 flat angles P-C4'-P energy: -45.749 tors. eta vs tors. theta energy: -87.128 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1026.788672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.788672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.588672 (E_RNA) where: Base-Base interactions energy: -603.026 where: short stacking energy: -244.524 Base-Backbone interact. energy: -0.863 local terms energy: -280.699718 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -66.914 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -77.134 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1014.007443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.007443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.407443 (E_RNA) where: Base-Base interactions energy: -576.145 where: short stacking energy: -263.720 Base-Backbone interact. energy: 0.239 local terms energy: -299.501893 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -58.087 flat angles C4'-P-C4' energy: -59.541 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -82.525 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -956.647788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.647788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.647788 (E_RNA) where: Base-Base interactions energy: -541.356 where: short stacking energy: -235.703 Base-Backbone interact. energy: 0.257 local terms energy: -280.548843 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -60.884 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -68.554 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: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -956.534427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.534427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.134427 (E_RNA) where: Base-Base interactions energy: -548.541 where: short stacking energy: -246.008 Base-Backbone interact. energy: -0.255 local terms energy: -267.338461 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -78.066 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -905.411494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.411494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.011494 (E_RNA) where: Base-Base interactions energy: -531.819 where: short stacking energy: -211.744 Base-Backbone interact. energy: 1.145 local terms energy: -234.336966 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -60.169 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -823.678043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.678043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.678043 (E_RNA) where: Base-Base interactions energy: -452.099 where: short stacking energy: -188.804 Base-Backbone interact. energy: 1.926 local terms energy: -229.504163 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -57.677 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -719.342723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.342723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.742723 (E_RNA) where: Base-Base interactions energy: -369.926 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.379 local terms energy: -219.437571 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: -129.600 (S_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: 133 Temperature: 1.350000 Total energy: -773.053047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.053047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.653047 (E_RNA) where: Base-Base interactions energy: -399.129 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.194 local terms energy: -233.329675 where: bonds (distance) C4'-P energy: -58.226 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1076.229176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.229176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.229176 (E_RNA) where: Base-Base interactions energy: -628.457 where: short stacking energy: -277.346 Base-Backbone interact. energy: -0.172 local terms energy: -303.600600 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -63.801 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -89.376 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1058.732262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.732262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.132262 (E_RNA) where: Base-Base interactions energy: -619.836 where: short stacking energy: -286.879 Base-Backbone interact. energy: -0.085 local terms energy: -300.210748 where: bonds (distance) C4'-P energy: -61.650 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -60.067 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -87.516 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1030.988723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.988723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.988723 (E_RNA) where: Base-Base interactions energy: -607.255 where: short stacking energy: -263.985 Base-Backbone interact. energy: 0.952 local terms energy: -280.685584 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -57.940 flat angles C4'-P-C4' energy: -61.353 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -73.679 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -993.335235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.335235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.135235 (E_RNA) where: Base-Base interactions energy: -557.712 where: short stacking energy: -239.255 Base-Backbone interact. energy: -0.361 local terms energy: -293.062377 where: bonds (distance) C4'-P energy: -55.986 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -62.079 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -72.465 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -964.542683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.542683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.942683 (E_RNA) where: Base-Base interactions energy: -551.739 where: short stacking energy: -256.421 Base-Backbone interact. energy: 1.536 local terms energy: -275.739388 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -72.268 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -961.908509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.908509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.708509 (E_RNA) where: Base-Base interactions energy: -537.854 where: short stacking energy: -232.659 Base-Backbone interact. energy: 1.095 local terms energy: -282.949773 where: bonds (distance) C4'-P energy: -58.671 bonds (distance) P-C4' energy: -60.845 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -46.412 tors. eta vs tors. theta energy: -66.506 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -918.826089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.826089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.626089 (E_RNA) where: Base-Base interactions energy: -513.284 where: short stacking energy: -219.133 Base-Backbone interact. energy: -2.191 local terms energy: -261.150788 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -57.060 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -65.051 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -793.116445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.116445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.716445 (E_RNA) where: Base-Base interactions energy: -444.770 where: short stacking energy: -186.276 Base-Backbone interact. energy: -0.030 local terms energy: -207.916058 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -794.380231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.380231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.980231 (E_RNA) where: Base-Base interactions energy: -430.659 where: short stacking energy: -178.530 Base-Backbone interact. energy: 1.429 local terms energy: -224.749590 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -720.018131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.018131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018131 (E_RNA) where: Base-Base interactions energy: -382.865 where: short stacking energy: -168.932 Base-Backbone interact. energy: 2.543 local terms energy: -213.696711 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -39.330 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: 135 Temperature: 0.900000 Total energy: -1087.476421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.476421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.476421 (E_RNA) where: Base-Base interactions energy: -644.324 where: short stacking energy: -276.797 Base-Backbone interact. energy: -0.058 local terms energy: -299.094496 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -58.738 flat angles C4'-P-C4' energy: -62.094 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -79.909 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1054.874099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.874099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.674099 (E_RNA) where: Base-Base interactions energy: -619.700 where: short stacking energy: -278.776 Base-Backbone interact. energy: -1.091 local terms energy: -291.882372 where: bonds (distance) C4'-P energy: -57.016 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -81.400 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1031.025699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.025699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.825699 (E_RNA) where: Base-Base interactions energy: -597.281 where: short stacking energy: -248.923 Base-Backbone interact. energy: -0.150 local terms energy: -291.395244 where: bonds (distance) C4'-P energy: -56.019 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -56.765 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -78.657 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1002.670041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.670041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.670041 (E_RNA) where: Base-Base interactions energy: -579.551 where: short stacking energy: -260.819 Base-Backbone interact. energy: -0.381 local terms energy: -278.738122 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -62.043 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -82.632 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -981.731776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.731776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.931776 (E_RNA) where: Base-Base interactions energy: -551.975 where: short stacking energy: -245.399 Base-Backbone interact. energy: 0.464 local terms energy: -293.420667 where: bonds (distance) C4'-P energy: -55.816 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -47.889 tors. eta vs tors. theta energy: -79.229 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -953.214694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.214694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.614694 (E_RNA) where: Base-Base interactions energy: -543.012 where: short stacking energy: -245.032 Base-Backbone interact. energy: -2.379 local terms energy: -269.223834 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -75.506 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -883.348828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.348828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.348828 (E_RNA) where: Base-Base interactions energy: -508.988 where: short stacking energy: -217.972 Base-Backbone interact. energy: -0.800 local terms energy: -229.561154 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -59.599 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -778.117860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.117860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.717860 (E_RNA) where: Base-Base interactions energy: -432.954 where: short stacking energy: -187.577 Base-Backbone interact. energy: 2.063 local terms energy: -206.827208 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -53.168 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -811.281227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.281227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.081227 (E_RNA) where: Base-Base interactions energy: -455.356 where: short stacking energy: -188.134 Base-Backbone interact. energy: 1.297 local terms energy: -215.022599 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -696.111087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.111087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.311087 (E_RNA) where: Base-Base interactions energy: -369.418 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.192 local terms energy: -198.701443 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -26.192 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: 136 Temperature: 0.900000 Total energy: -1086.835621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.835621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.635621 (E_RNA) where: Base-Base interactions energy: -634.355 where: short stacking energy: -277.511 Base-Backbone interact. energy: -0.209 local terms energy: -310.070977 where: bonds (distance) C4'-P energy: -59.934 bonds (distance) P-C4' energy: -56.757 flat angles C4'-P-C4' energy: -64.543 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -90.028 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1068.777986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.777986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.577986 (E_RNA) where: Base-Base interactions energy: -615.264 where: short stacking energy: -273.614 Base-Backbone interact. energy: 0.384 local terms energy: -311.698255 where: bonds (distance) C4'-P energy: -60.185 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -62.845 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -92.395 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1058.734793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.734793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.534793 (E_RNA) where: Base-Base interactions energy: -610.392 where: short stacking energy: -263.552 Base-Backbone interact. energy: -0.354 local terms energy: -305.789338 where: bonds (distance) C4'-P energy: -62.322 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -40.283 tors. eta vs tors. theta energy: -87.180 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -975.443371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.443371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.443371 (E_RNA) where: Base-Base interactions energy: -544.045 where: short stacking energy: -236.219 Base-Backbone interact. energy: -0.650 local terms energy: -286.747700 where: bonds (distance) C4'-P energy: -56.001 bonds (distance) P-C4' energy: -58.989 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -71.350 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -994.709260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.709260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.709260 (E_RNA) where: Base-Base interactions energy: -558.197 where: short stacking energy: -239.091 Base-Backbone interact. energy: -0.531 local terms energy: -291.981676 where: bonds (distance) C4'-P energy: -57.481 bonds (distance) P-C4' energy: -61.964 flat angles C4'-P-C4' energy: -59.770 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -72.637 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -902.123805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.123805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.923805 (E_RNA) where: Base-Base interactions energy: -511.239 where: short stacking energy: -222.749 Base-Backbone interact. energy: 0.082 local terms energy: -248.766984 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -65.340 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -857.238940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.238940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.838940 (E_RNA) where: Base-Base interactions energy: -482.004 where: short stacking energy: -200.845 Base-Backbone interact. energy: -0.284 local terms energy: -234.551689 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -55.811 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -56.605 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -868.490709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.490709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.090709 (E_RNA) where: Base-Base interactions energy: -484.690 where: short stacking energy: -201.352 Base-Backbone interact. energy: 0.405 local terms energy: -243.806176 where: bonds (distance) C4'-P energy: -57.106 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -62.910 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -800.704198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.704198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.104198 (E_RNA) where: Base-Base interactions energy: -430.251 where: short stacking energy: -175.689 Base-Backbone interact. energy: 3.308 local terms energy: -235.161661 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -60.347 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -692.310160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.310160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.110160 (E_RNA) where: Base-Base interactions energy: -355.854 where: short stacking energy: -142.328 Base-Backbone interact. energy: -0.309 local terms energy: -211.947396 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -28.528 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: 137 Temperature: 0.900000 Total energy: -1085.996233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.996233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.996233 (E_RNA) where: Base-Base interactions energy: -625.822 where: short stacking energy: -283.741 Base-Backbone interact. energy: -0.315 local terms energy: -315.859479 where: bonds (distance) C4'-P energy: -61.737 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -61.627 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -91.238 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1056.210881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.210881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.010881 (E_RNA) where: Base-Base interactions energy: -624.596 where: short stacking energy: -253.399 Base-Backbone interact. energy: 0.437 local terms energy: -289.852439 where: bonds (distance) C4'-P energy: -60.137 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -74.561 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1048.595932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.595932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.395932 (E_RNA) where: Base-Base interactions energy: -602.567 where: short stacking energy: -271.165 Base-Backbone interact. energy: -0.633 local terms energy: -303.196163 where: bonds (distance) C4'-P energy: -59.411 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -89.106 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -995.723854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.723854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.723854 (E_RNA) where: Base-Base interactions energy: -571.827 where: short stacking energy: -256.513 Base-Backbone interact. energy: -1.201 local terms energy: -278.696482 where: bonds (distance) C4'-P energy: -57.812 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -80.547 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -973.047156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.047156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.647156 (E_RNA) where: Base-Base interactions energy: -562.085 where: short stacking energy: -240.899 Base-Backbone interact. energy: -1.677 local terms energy: -268.885318 where: bonds (distance) C4'-P energy: -57.559 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -74.765 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -883.915196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.915196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.315196 (E_RNA) where: Base-Base interactions energy: -493.415 where: short stacking energy: -205.953 Base-Backbone interact. energy: 0.467 local terms energy: -252.367091 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -59.458 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -880.516281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.516281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.316281 (E_RNA) where: Base-Base interactions energy: -508.099 where: short stacking energy: -211.643 Base-Backbone interact. energy: -1.243 local terms energy: -228.974724 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -53.162 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -818.927281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.927281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.727281 (E_RNA) where: Base-Base interactions energy: -441.729 where: short stacking energy: -182.930 Base-Backbone interact. energy: -0.254 local terms energy: -234.744253 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -55.308 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -815.227932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.227932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.627932 (E_RNA) where: Base-Base interactions energy: -449.191 where: short stacking energy: -177.005 Base-Backbone interact. energy: -0.368 local terms energy: -227.068727 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -58.772 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -714.457847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.457847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.857847 (E_RNA) where: Base-Base interactions energy: -389.450 where: short stacking energy: -146.553 Base-Backbone interact. energy: 0.974 local terms energy: -196.381456 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -28.008 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -1083.375411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.375411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.375411 (E_RNA) where: Base-Base interactions energy: -623.294 where: short stacking energy: -285.989 Base-Backbone interact. energy: -0.096 local terms energy: -315.984927 where: bonds (distance) C4'-P energy: -53.061 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -63.209 flat angles P-C4'-P energy: -43.206 tors. eta vs tors. theta energy: -95.226 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1030.445663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.445663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.445663 (E_RNA) where: Base-Base interactions energy: -595.909 where: short stacking energy: -248.439 Base-Backbone interact. energy: -0.428 local terms energy: -290.108554 where: bonds (distance) C4'-P energy: -57.114 bonds (distance) P-C4' energy: -64.685 flat angles C4'-P-C4' energy: -60.885 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -78.086 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1032.306623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.306623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.906623 (E_RNA) where: Base-Base interactions energy: -589.030 where: short stacking energy: -278.815 Base-Backbone interact. energy: 0.385 local terms energy: -303.260780 where: bonds (distance) C4'-P energy: -58.503 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -59.600 flat angles P-C4'-P energy: -45.601 tors. eta vs tors. theta energy: -85.420 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -994.107767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.107767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.107767 (E_RNA) where: Base-Base interactions energy: -568.885 where: short stacking energy: -251.373 Base-Backbone interact. energy: 0.539 local terms energy: -281.762219 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -80.018 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -979.493631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.493631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.493631 (E_RNA) where: Base-Base interactions energy: -566.315 where: short stacking energy: -225.291 Base-Backbone interact. energy: -1.385 local terms energy: -267.793658 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -64.283 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -883.168943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.168943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.168943 (E_RNA) where: Base-Base interactions energy: -505.328 where: short stacking energy: -218.995 Base-Backbone interact. energy: -0.592 local terms energy: -233.248395 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -65.128 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -923.528997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.528997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.528997 (E_RNA) where: Base-Base interactions energy: -510.042 where: short stacking energy: -217.421 Base-Backbone interact. energy: 2.744 local terms energy: -272.231040 where: bonds (distance) C4'-P energy: -51.718 bonds (distance) P-C4' energy: -57.364 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -69.375 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -823.661687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.661687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.261687 (E_RNA) where: Base-Base interactions energy: -447.938 where: short stacking energy: -185.725 Base-Backbone interact. energy: -1.035 local terms energy: -234.288830 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -58.803 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -810.869836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.869836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.269836 (E_RNA) where: Base-Base interactions energy: -457.103 where: short stacking energy: -187.262 Base-Backbone interact. energy: -0.814 local terms energy: -214.352134 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -672.210169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.210169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.210169 (E_RNA) where: Base-Base interactions energy: -353.125 where: short stacking energy: -141.293 Base-Backbone interact. energy: 1.573 local terms energy: -194.657665 where: bonds (distance) C4'-P energy: -56.990 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -22.436 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: 139 Temperature: 0.900000 Total energy: -1075.705862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.705862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.505862 (E_RNA) where: Base-Base interactions energy: -632.961 where: short stacking energy: -290.300 Base-Backbone interact. energy: -0.275 local terms energy: -300.270748 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -94.322 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1041.494022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.494022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.494022 (E_RNA) where: Base-Base interactions energy: -611.531 where: short stacking energy: -271.871 Base-Backbone interact. energy: -0.301 local terms energy: -285.661924 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -64.194 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -88.754 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -982.580558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.580558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.980558 (E_RNA) where: Base-Base interactions energy: -578.704 where: short stacking energy: -238.885 Base-Backbone interact. energy: -0.731 local terms energy: -264.545504 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -67.104 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -998.225559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.225559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.825559 (E_RNA) where: Base-Base interactions energy: -575.424 where: short stacking energy: -241.654 Base-Backbone interact. energy: -0.867 local terms energy: -281.534767 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -62.264 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -74.598 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -996.766082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.766082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.766082 (E_RNA) where: Base-Base interactions energy: -579.345 where: short stacking energy: -248.814 Base-Backbone interact. energy: -0.420 local terms energy: -273.001036 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -62.787 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -72.692 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -900.825526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.825526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.425526 (E_RNA) where: Base-Base interactions energy: -493.359 where: short stacking energy: -216.218 Base-Backbone interact. energy: -0.232 local terms energy: -266.834682 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -69.369 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -913.492582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.492582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.492582 (E_RNA) where: Base-Base interactions energy: -510.954 where: short stacking energy: -224.535 Base-Backbone interact. energy: -0.343 local terms energy: -258.195336 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -67.108 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -806.859829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.859829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.259829 (E_RNA) where: Base-Base interactions energy: -447.790 where: short stacking energy: -187.402 Base-Backbone interact. energy: -0.075 local terms energy: -220.394959 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -797.291199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.291199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.891199 (E_RNA) where: Base-Base interactions energy: -435.008 where: short stacking energy: -189.697 Base-Backbone interact. energy: -0.852 local terms energy: -221.031097 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -714.418042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.418042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.818042 (E_RNA) where: Base-Base interactions energy: -380.036 where: short stacking energy: -165.866 Base-Backbone interact. energy: -1.158 local terms energy: -203.624290 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1066.072642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.072642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.072642 (E_RNA) where: Base-Base interactions energy: -614.774 where: short stacking energy: -278.066 Base-Backbone interact. energy: -0.455 local terms energy: -306.843497 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -63.086 flat angles C4'-P-C4' energy: -59.888 flat angles P-C4'-P energy: -46.730 tors. eta vs tors. theta energy: -84.298 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1053.816414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.816414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.616414 (E_RNA) where: Base-Base interactions energy: -612.275 where: short stacking energy: -265.415 Base-Backbone interact. energy: -0.330 local terms energy: -299.011618 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -66.430 flat angles C4'-P-C4' energy: -64.616 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -79.913 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1007.715945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.715945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.515945 (E_RNA) where: Base-Base interactions energy: -594.685 where: short stacking energy: -253.781 Base-Backbone interact. energy: -0.343 local terms energy: -270.487217 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -73.506 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1007.052198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.052198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.852198 (E_RNA) where: Base-Base interactions energy: -584.827 where: short stacking energy: -242.738 Base-Backbone interact. energy: -1.352 local terms energy: -278.673184 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -62.813 flat angles C4'-P-C4' energy: -64.224 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -71.163 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -985.546629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.546629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.346629 (E_RNA) where: Base-Base interactions energy: -578.524 where: short stacking energy: -253.252 Base-Backbone interact. energy: 0.923 local terms energy: -265.744872 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -58.496 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -76.796 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -922.642034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.642034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.242034 (E_RNA) where: Base-Base interactions energy: -509.221 where: short stacking energy: -218.819 Base-Backbone interact. energy: -0.583 local terms energy: -272.437911 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -69.994 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -906.595669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.595669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.995669 (E_RNA) where: Base-Base interactions energy: -512.737 where: short stacking energy: -228.387 Base-Backbone interact. energy: -0.619 local terms energy: -254.640211 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -62.546 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -65.786 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -838.118999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.118999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.918999 (E_RNA) where: Base-Base interactions energy: -449.223 where: short stacking energy: -193.099 Base-Backbone interact. energy: -0.964 local terms energy: -245.732535 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -59.016 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -758.078093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.078093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.278093 (E_RNA) where: Base-Base interactions energy: -418.932 where: short stacking energy: -165.583 Base-Backbone interact. energy: 1.001 local terms energy: -203.347859 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -33.140 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: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -731.316525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.316525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716525 (E_RNA) where: Base-Base interactions energy: -377.234 where: short stacking energy: -138.132 Base-Backbone interact. energy: -0.547 local terms energy: -214.936383 where: bonds (distance) C4'-P energy: -52.737 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1061.312339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.312339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.112339 (E_RNA) where: Base-Base interactions energy: -615.944 where: short stacking energy: -272.575 Base-Backbone interact. energy: -1.225 local terms energy: -301.943520 where: bonds (distance) C4'-P energy: -56.910 bonds (distance) P-C4' energy: -56.361 flat angles C4'-P-C4' energy: -65.573 flat angles P-C4'-P energy: -49.508 tors. eta vs tors. theta energy: -73.592 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1057.406204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.406204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.206204 (E_RNA) where: Base-Base interactions energy: -611.814 where: short stacking energy: -266.124 Base-Backbone interact. energy: 0.255 local terms energy: -303.647450 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -66.870 flat angles P-C4'-P energy: -46.790 tors. eta vs tors. theta energy: -83.290 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1012.059203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.059203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.059203 (E_RNA) where: Base-Base interactions energy: -586.418 where: short stacking energy: -248.544 Base-Backbone interact. energy: 0.293 local terms energy: -281.933824 where: bonds (distance) C4'-P energy: -55.375 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -75.462 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1015.061427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.061427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.861427 (E_RNA) where: Base-Base interactions energy: -591.318 where: short stacking energy: -257.040 Base-Backbone interact. energy: -1.172 local terms energy: -280.371046 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -61.084 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -79.041 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -958.861018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.861018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.861018 (E_RNA) where: Base-Base interactions energy: -550.508 where: short stacking energy: -233.741 Base-Backbone interact. energy: -1.526 local terms energy: -262.826999 where: bonds (distance) C4'-P energy: -58.849 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -58.839 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -67.920 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -949.268717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.268717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.868717 (E_RNA) where: Base-Base interactions energy: -545.228 where: short stacking energy: -238.986 Base-Backbone interact. energy: -0.416 local terms energy: -263.224836 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -77.298 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -894.737999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.737999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.137999 (E_RNA) where: Base-Base interactions energy: -500.363 where: short stacking energy: -203.649 Base-Backbone interact. energy: 0.220 local terms energy: -255.995789 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -55.050 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -824.843361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.843361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.443361 (E_RNA) where: Base-Base interactions energy: -460.390 where: short stacking energy: -177.438 Base-Backbone interact. energy: 1.199 local terms energy: -225.252300 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -761.864621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.864621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.464621 (E_RNA) where: Base-Base interactions energy: -408.310 where: short stacking energy: -162.434 Base-Backbone interact. energy: 1.267 local terms energy: -214.421587 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -772.574210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.574210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.774210 (E_RNA) where: Base-Base interactions energy: -418.903 where: short stacking energy: -161.758 Base-Backbone interact. energy: -1.505 local terms energy: -215.366158 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1069.411019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.411019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.211019 (E_RNA) where: Base-Base interactions energy: -624.302 where: short stacking energy: -281.320 Base-Backbone interact. energy: -0.136 local terms energy: -302.772764 where: bonds (distance) C4'-P energy: -56.510 bonds (distance) P-C4' energy: -58.379 flat angles C4'-P-C4' energy: -63.391 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -80.868 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1061.293711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.293711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.893711 (E_RNA) where: Base-Base interactions energy: -627.950 where: short stacking energy: -272.354 Base-Backbone interact. energy: 0.547 local terms energy: -293.490373 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -85.615 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1024.446256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.446256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.046256 (E_RNA) where: Base-Base interactions energy: -598.345 where: short stacking energy: -257.719 Base-Backbone interact. energy: 0.355 local terms energy: -286.056458 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -62.153 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -76.035 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -993.554164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.554164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.554164 (E_RNA) where: Base-Base interactions energy: -582.752 where: short stacking energy: -237.593 Base-Backbone interact. energy: 0.731 local terms energy: -267.533717 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -70.682 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -984.131138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.131138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.931138 (E_RNA) where: Base-Base interactions energy: -574.848 where: short stacking energy: -243.300 Base-Backbone interact. energy: -2.370 local terms energy: -264.713506 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -74.063 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -917.860271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.860271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.260271 (E_RNA) where: Base-Base interactions energy: -516.830 where: short stacking energy: -235.036 Base-Backbone interact. energy: 0.141 local terms energy: -262.570918 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -57.171 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -71.423 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -868.333077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.333077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.333077 (E_RNA) where: Base-Base interactions energy: -486.817 where: short stacking energy: -203.523 Base-Backbone interact. energy: 0.892 local terms energy: -238.408244 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -61.985 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -805.166365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.166365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.166365 (E_RNA) where: Base-Base interactions energy: -456.498 where: short stacking energy: -176.674 Base-Backbone interact. energy: 3.090 local terms energy: -207.758468 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -753.999606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.999606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.799606 (E_RNA) where: Base-Base interactions energy: -417.756 where: short stacking energy: -164.492 Base-Backbone interact. energy: -1.825 local terms energy: -192.218809 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -704.072647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.072647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.672647 (E_RNA) where: Base-Base interactions energy: -371.466 where: short stacking energy: -150.397 Base-Backbone interact. energy: -1.584 local terms energy: -190.622724 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1057.579926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.579926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.579926 (E_RNA) where: Base-Base interactions energy: -615.943 where: short stacking energy: -268.189 Base-Backbone interact. energy: 5.092 local terms energy: -302.728638 where: bonds (distance) C4'-P energy: -61.612 bonds (distance) P-C4' energy: -64.631 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -78.559 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1045.554707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.554707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.154707 (E_RNA) where: Base-Base interactions energy: -604.846 where: short stacking energy: -257.430 Base-Backbone interact. energy: -1.308 local terms energy: -299.000070 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -64.497 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -77.126 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1052.178526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.178526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.978526 (E_RNA) where: Base-Base interactions energy: -617.266 where: short stacking energy: -272.464 Base-Backbone interact. energy: 1.306 local terms energy: -294.019226 where: bonds (distance) C4'-P energy: -58.281 bonds (distance) P-C4' energy: -57.692 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -82.216 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1020.125674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.125674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.725674 (E_RNA) where: Base-Base interactions energy: -592.400 where: short stacking energy: -259.160 Base-Backbone interact. energy: -0.151 local terms energy: -287.174101 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -80.929 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -964.626261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.626261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.426261 (E_RNA) where: Base-Base interactions energy: -544.755 where: short stacking energy: -231.790 Base-Backbone interact. energy: 0.412 local terms energy: -278.083065 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -61.238 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -67.536 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -916.683716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.683716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.683716 (E_RNA) where: Base-Base interactions energy: -513.306 where: short stacking energy: -216.803 Base-Backbone interact. energy: -0.270 local terms energy: -259.107867 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -69.266 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -880.481290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.481290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.081290 (E_RNA) where: Base-Base interactions energy: -491.923 where: short stacking energy: -201.496 Base-Backbone interact. energy: 0.418 local terms energy: -248.576716 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -60.488 flat angles P-C4'-P energy: -46.476 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -778.225818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.225818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.025818 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -179.623 Base-Backbone interact. energy: 1.762 local terms energy: -221.235770 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -774.725929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.725929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.525929 (E_RNA) where: Base-Base interactions energy: -421.904 where: short stacking energy: -158.924 Base-Backbone interact. energy: 0.805 local terms energy: -211.427162 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -661.274995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.274995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.474995 (E_RNA) where: Base-Base interactions energy: -344.492 where: short stacking energy: -147.614 Base-Backbone interact. energy: 0.474 local terms energy: -189.457780 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -24.151 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1058.862365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.862365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.862365 (E_RNA) where: Base-Base interactions energy: -625.346 where: short stacking energy: -270.456 Base-Backbone interact. energy: -1.285 local terms energy: -288.231142 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -58.089 flat angles C4'-P-C4' energy: -69.720 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -78.760 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1028.191681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.191681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.191681 (E_RNA) where: Base-Base interactions energy: -586.444 where: short stacking energy: -265.386 Base-Backbone interact. energy: -0.303 local terms energy: -297.444871 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -56.475 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -81.218 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1035.752044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.752044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.352044 (E_RNA) where: Base-Base interactions energy: -594.549 where: short stacking energy: -251.884 Base-Backbone interact. energy: 0.302 local terms energy: -301.104877 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -59.922 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -52.212 tors. eta vs tors. theta energy: -80.098 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1001.277955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.277955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.277955 (E_RNA) where: Base-Base interactions energy: -585.391 where: short stacking energy: -270.935 Base-Backbone interact. energy: 2.190 local terms energy: -274.076650 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -62.631 flat angles P-C4'-P energy: -42.175 tors. eta vs tors. theta energy: -82.828 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -929.489120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.489120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.889120 (E_RNA) where: Base-Base interactions energy: -522.207 where: short stacking energy: -234.088 Base-Backbone interact. energy: 0.510 local terms energy: -269.191250 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -42.105 tors. eta vs tors. theta energy: -62.930 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -937.646979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.646979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.446979 (E_RNA) where: Base-Base interactions energy: -526.176 where: short stacking energy: -242.633 Base-Backbone interact. energy: -0.507 local terms energy: -268.764018 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -71.730 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -883.953518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.953518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.753518 (E_RNA) where: Base-Base interactions energy: -484.272 where: short stacking energy: -207.431 Base-Backbone interact. energy: -0.445 local terms energy: -257.036415 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -67.519 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -799.903374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.903374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.703374 (E_RNA) where: Base-Base interactions energy: -430.904 where: short stacking energy: -192.090 Base-Backbone interact. energy: 2.633 local terms energy: -238.432050 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -53.385 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: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -779.292577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.292577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.892577 (E_RNA) where: Base-Base interactions energy: -431.577 where: short stacking energy: -163.777 Base-Backbone interact. energy: 4.482 local terms energy: -211.797752 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -682.781972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.781972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.181972 (E_RNA) where: Base-Base interactions energy: -366.568 where: short stacking energy: -153.186 Base-Backbone interact. energy: -0.190 local terms energy: -195.424183 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1079.869016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.869016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.469016 (E_RNA) where: Base-Base interactions energy: -636.689 where: short stacking energy: -277.616 Base-Backbone interact. energy: 0.199 local terms energy: -302.978720 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -57.829 flat angles C4'-P-C4' energy: -64.815 flat angles P-C4'-P energy: -42.197 tors. eta vs tors. theta energy: -84.588 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1046.691048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.691048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.891048 (E_RNA) where: Base-Base interactions energy: -608.269 where: short stacking energy: -289.030 Base-Backbone interact. energy: -0.220 local terms energy: -301.401819 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -60.315 flat angles P-C4'-P energy: -45.950 tors. eta vs tors. theta energy: -84.603 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1040.952140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.952140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.752140 (E_RNA) where: Base-Base interactions energy: -595.951 where: short stacking energy: -255.262 Base-Backbone interact. energy: -0.386 local terms energy: -302.414670 where: bonds (distance) C4'-P energy: -59.356 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -43.591 tors. eta vs tors. theta energy: -83.385 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -996.333242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.333242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.933242 (E_RNA) where: Base-Base interactions energy: -583.080 where: short stacking energy: -256.408 Base-Backbone interact. energy: 2.841 local terms energy: -275.694535 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -55.728 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -75.682 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -946.111137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.111137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.711137 (E_RNA) where: Base-Base interactions energy: -541.505 where: short stacking energy: -245.099 Base-Backbone interact. energy: -0.005 local terms energy: -264.201038 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -70.660 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -935.580437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.580437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.580437 (E_RNA) where: Base-Base interactions energy: -532.048 where: short stacking energy: -217.916 Base-Backbone interact. energy: -0.269 local terms energy: -259.263957 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -63.451 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -827.325404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.325404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.125404 (E_RNA) where: Base-Base interactions energy: -455.917 where: short stacking energy: -201.703 Base-Backbone interact. energy: -0.615 local terms energy: -228.593272 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -56.604 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -782.880926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.880926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.880926 (E_RNA) where: Base-Base interactions energy: -411.938 where: short stacking energy: -181.856 Base-Backbone interact. energy: 2.006 local terms energy: -228.949287 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -788.856033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.856033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.456033 (E_RNA) where: Base-Base interactions energy: -431.615 where: short stacking energy: -180.765 Base-Backbone interact. energy: 1.921 local terms energy: -218.762019 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -719.559005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.559005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.959005 (E_RNA) where: Base-Base interactions energy: -371.144 where: short stacking energy: -142.614 Base-Backbone interact. energy: -1.473 local terms energy: -217.341990 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1076.544476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.544476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.544476 (E_RNA) where: Base-Base interactions energy: -633.951 where: short stacking energy: -272.379 Base-Backbone interact. energy: -0.755 local terms energy: -297.838460 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -60.849 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -79.557 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1039.315051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.315051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.315051 (E_RNA) where: Base-Base interactions energy: -599.410 where: short stacking energy: -278.338 Base-Backbone interact. energy: 0.753 local terms energy: -296.658660 where: bonds (distance) C4'-P energy: -55.673 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -59.777 flat angles P-C4'-P energy: -48.609 tors. eta vs tors. theta energy: -84.780 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -994.590564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.590564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.590564 (E_RNA) where: Base-Base interactions energy: -572.626 where: short stacking energy: -244.175 Base-Backbone interact. energy: -1.200 local terms energy: -276.764485 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -61.474 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -67.008 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -992.096744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.096744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.496744 (E_RNA) where: Base-Base interactions energy: -581.893 where: short stacking energy: -259.055 Base-Backbone interact. energy: -0.438 local terms energy: -271.166074 where: bonds (distance) C4'-P energy: -56.095 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -77.341 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -979.366080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.366080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.366080 (E_RNA) where: Base-Base interactions energy: -557.635 where: short stacking energy: -230.479 Base-Backbone interact. energy: -0.519 local terms energy: -277.212492 where: bonds (distance) C4'-P energy: -60.870 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -70.285 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -952.647132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.647132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.447132 (E_RNA) where: Base-Base interactions energy: -570.552 where: short stacking energy: -243.570 Base-Backbone interact. energy: -0.011 local terms energy: -239.883744 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -60.001 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -74.946 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -825.471995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.471995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.471995 (E_RNA) where: Base-Base interactions energy: -442.388 where: short stacking energy: -187.773 Base-Backbone interact. energy: -0.149 local terms energy: -238.935043 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -60.546 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -806.549501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.549501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.949501 (E_RNA) where: Base-Base interactions energy: -460.737 where: short stacking energy: -186.043 Base-Backbone interact. energy: -1.863 local terms energy: -205.350289 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -52.713 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -814.528228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.528228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.328228 (E_RNA) where: Base-Base interactions energy: -444.655 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.354 local terms energy: -227.318833 where: bonds (distance) C4'-P energy: -54.253 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -744.447394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.447394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.447394 (E_RNA) where: Base-Base interactions energy: -401.769 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.497 local terms energy: -198.181323 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1067.160623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.160623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.160623 (E_RNA) where: Base-Base interactions energy: -611.234 where: short stacking energy: -274.062 Base-Backbone interact. energy: -0.582 local terms energy: -311.344499 where: bonds (distance) C4'-P energy: -65.391 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -64.462 flat angles P-C4'-P energy: -43.764 tors. eta vs tors. theta energy: -84.375 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1030.382390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.382390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.582390 (E_RNA) where: Base-Base interactions energy: -594.310 where: short stacking energy: -255.987 Base-Backbone interact. energy: -0.517 local terms energy: -298.755384 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -57.656 flat angles C4'-P-C4' energy: -59.284 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -80.622 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1063.546536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.546536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.546536 (E_RNA) where: Base-Base interactions energy: -632.569 where: short stacking energy: -275.686 Base-Backbone interact. energy: -0.378 local terms energy: -286.599756 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -47.593 tors. eta vs tors. theta energy: -81.503 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1004.578739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.578739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.578739 (E_RNA) where: Base-Base interactions energy: -589.197 where: short stacking energy: -235.279 Base-Backbone interact. energy: 0.337 local terms energy: -271.718832 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -59.740 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -71.420 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -982.185267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.185267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.985267 (E_RNA) where: Base-Base interactions energy: -559.462 where: short stacking energy: -253.272 Base-Backbone interact. energy: -0.461 local terms energy: -280.061923 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -74.813 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -939.669075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.669075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.269075 (E_RNA) where: Base-Base interactions energy: -545.161 where: short stacking energy: -231.238 Base-Backbone interact. energy: -0.590 local terms energy: -253.517463 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -68.709 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -826.850497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.850497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.050497 (E_RNA) where: Base-Base interactions energy: -449.047 where: short stacking energy: -189.235 Base-Backbone interact. energy: -0.565 local terms energy: -240.438552 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -56.284 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -55.752 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -816.894204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.894204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.894204 (E_RNA) where: Base-Base interactions energy: -450.562 where: short stacking energy: -206.617 Base-Backbone interact. energy: -0.317 local terms energy: -222.015113 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -791.509545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.509545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.309545 (E_RNA) where: Base-Base interactions energy: -419.483 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.713 local terms energy: -229.114072 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -726.659398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.659398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.659398 (E_RNA) where: Base-Base interactions energy: -397.792 where: short stacking energy: -153.552 Base-Backbone interact. energy: 9.387 local terms energy: -203.254249 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -46.230 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1072.793177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.793177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.393177 (E_RNA) where: Base-Base interactions energy: -621.847 where: short stacking energy: -275.244 Base-Backbone interact. energy: -0.712 local terms energy: -309.833931 where: bonds (distance) C4'-P energy: -60.078 bonds (distance) P-C4' energy: -56.516 flat angles C4'-P-C4' energy: -62.769 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -87.381 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1050.712616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.712616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.512616 (E_RNA) where: Base-Base interactions energy: -613.717 where: short stacking energy: -260.380 Base-Backbone interact. energy: -1.418 local terms energy: -293.378257 where: bonds (distance) C4'-P energy: -55.209 bonds (distance) P-C4' energy: -54.719 flat angles C4'-P-C4' energy: -62.965 flat angles P-C4'-P energy: -44.366 tors. eta vs tors. theta energy: -76.119 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1003.929644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.929644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.929644 (E_RNA) where: Base-Base interactions energy: -575.721 where: short stacking energy: -241.893 Base-Backbone interact. energy: -0.966 local terms energy: -283.242030 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -59.712 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -77.731 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -982.539133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.539133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.339133 (E_RNA) where: Base-Base interactions energy: -556.528 where: short stacking energy: -246.674 Base-Backbone interact. energy: -1.058 local terms energy: -282.752482 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -61.295 flat angles P-C4'-P energy: -46.460 tors. eta vs tors. theta energy: -74.670 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -972.512375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.512375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.512375 (E_RNA) where: Base-Base interactions energy: -552.668 where: short stacking energy: -227.386 Base-Backbone interact. energy: 0.664 local terms energy: -276.508275 where: bonds (distance) C4'-P energy: -63.509 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -44.608 tors. eta vs tors. theta energy: -75.307 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -966.577291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.577291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.577291 (E_RNA) where: Base-Base interactions energy: -543.375 where: short stacking energy: -234.345 Base-Backbone interact. energy: 1.373 local terms energy: -280.575250 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -62.867 flat angles P-C4'-P energy: -41.328 tors. eta vs tors. theta energy: -83.296 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -857.964587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.964587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.364587 (E_RNA) where: Base-Base interactions energy: -488.611 where: short stacking energy: -218.780 Base-Backbone interact. energy: -2.182 local terms energy: -228.571855 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -53.664 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -829.953530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.953530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.953530 (E_RNA) where: Base-Base interactions energy: -464.050 where: short stacking energy: -195.216 Base-Backbone interact. energy: -0.930 local terms energy: -220.974028 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -55.390 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -772.232664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.232664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.832664 (E_RNA) where: Base-Base interactions energy: -415.684 where: short stacking energy: -173.540 Base-Backbone interact. energy: 1.331 local terms energy: -217.479683 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -732.942803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.942803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.342803 (E_RNA) where: Base-Base interactions energy: -380.547 where: short stacking energy: -164.001 Base-Backbone interact. energy: -1.338 local terms energy: -212.457680 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1078.835016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.835016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.835016 (E_RNA) where: Base-Base interactions energy: -632.384 where: short stacking energy: -272.033 Base-Backbone interact. energy: 0.922 local terms energy: -303.373385 where: bonds (distance) C4'-P energy: -55.520 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -64.100 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -86.554 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1040.825160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.825160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.425160 (E_RNA) where: Base-Base interactions energy: -604.012 where: short stacking energy: -268.295 Base-Backbone interact. energy: -0.620 local terms energy: -295.793452 where: bonds (distance) C4'-P energy: -61.107 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -86.855 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1040.718846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.718846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.118846 (E_RNA) where: Base-Base interactions energy: -618.505 where: short stacking energy: -272.607 Base-Backbone interact. energy: 0.329 local terms energy: -283.942469 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -59.702 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -82.090 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -991.079594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.079594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.879594 (E_RNA) where: Base-Base interactions energy: -576.961 where: short stacking energy: -253.329 Base-Backbone interact. energy: -0.594 local terms energy: -271.324639 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -54.748 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -82.658 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -992.813975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.813975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.613975 (E_RNA) where: Base-Base interactions energy: -585.040 where: short stacking energy: -258.077 Base-Backbone interact. energy: 0.102 local terms energy: -265.675962 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -53.374 flat angles C4'-P-C4' energy: -57.747 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -78.890 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -945.505404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.505404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.305404 (E_RNA) where: Base-Base interactions energy: -531.232 where: short stacking energy: -231.694 Base-Backbone interact. energy: -0.213 local terms energy: -271.859674 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -59.297 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -73.698 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -868.538712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.538712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.938712 (E_RNA) where: Base-Base interactions energy: -502.030 where: short stacking energy: -219.566 Base-Backbone interact. energy: -0.883 local terms energy: -227.025359 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -56.597 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -791.097276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.097276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.897276 (E_RNA) where: Base-Base interactions energy: -408.136 where: short stacking energy: -169.779 Base-Backbone interact. energy: -1.558 local terms energy: -239.204087 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -829.078577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.078577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.878577 (E_RNA) where: Base-Base interactions energy: -467.058 where: short stacking energy: -205.042 Base-Backbone interact. energy: 0.130 local terms energy: -219.950968 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -56.127 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -784.244950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.244950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.644950 (E_RNA) where: Base-Base interactions energy: -431.418 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.467 local terms energy: -213.759474 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1036.496700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.496700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.496700 (E_RNA) where: Base-Base interactions energy: -593.859 where: short stacking energy: -258.184 Base-Backbone interact. energy: -0.226 local terms energy: -298.411504 where: bonds (distance) C4'-P energy: -60.272 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -57.944 flat angles P-C4'-P energy: -44.722 tors. eta vs tors. theta energy: -81.458 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1061.745898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.745898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.545898 (E_RNA) where: Base-Base interactions energy: -609.754 where: short stacking energy: -277.537 Base-Backbone interact. energy: -1.495 local terms energy: -308.296727 where: bonds (distance) C4'-P energy: -62.309 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -66.601 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -88.917 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1023.762331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.762331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.362331 (E_RNA) where: Base-Base interactions energy: -606.119 where: short stacking energy: -274.776 Base-Backbone interact. energy: -0.314 local terms energy: -276.929886 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -60.956 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -81.226 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -975.112888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.112888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.912888 (E_RNA) where: Base-Base interactions energy: -544.610 where: short stacking energy: -235.218 Base-Backbone interact. energy: 2.106 local terms energy: -290.408924 where: bonds (distance) C4'-P energy: -56.126 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -79.248 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -979.245856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.245856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.245856 (E_RNA) where: Base-Base interactions energy: -557.329 where: short stacking energy: -251.107 Base-Backbone interact. energy: -0.392 local terms energy: -277.525124 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -59.752 flat angles C4'-P-C4' energy: -56.009 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -71.378 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -944.340983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.340983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.940983 (E_RNA) where: Base-Base interactions energy: -555.338 where: short stacking energy: -239.158 Base-Backbone interact. energy: -0.353 local terms energy: -248.249226 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -65.911 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -875.267730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.267730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.667730 (E_RNA) where: Base-Base interactions energy: -500.615 where: short stacking energy: -218.918 Base-Backbone interact. energy: -1.349 local terms energy: -234.703046 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -804.937572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.937572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.537572 (E_RNA) where: Base-Base interactions energy: -426.437 where: short stacking energy: -175.767 Base-Backbone interact. energy: -1.976 local terms energy: -236.125327 where: bonds (distance) C4'-P energy: -55.643 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -778.752042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.752042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.952042 (E_RNA) where: Base-Base interactions energy: -429.828 where: short stacking energy: -175.020 Base-Backbone interact. energy: 0.113 local terms energy: -212.237032 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -45.046 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -793.512342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.512342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.912342 (E_RNA) where: Base-Base interactions energy: -431.561 where: short stacking energy: -178.153 Base-Backbone interact. energy: 0.838 local terms energy: -224.189718 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1066.545024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.545024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.345024 (E_RNA) where: Base-Base interactions energy: -613.070 where: short stacking energy: -279.644 Base-Backbone interact. energy: -1.711 local terms energy: -309.563718 where: bonds (distance) C4'-P energy: -56.600 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -61.746 flat angles P-C4'-P energy: -51.988 tors. eta vs tors. theta energy: -84.014 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1069.231786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.231786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.831786 (E_RNA) where: Base-Base interactions energy: -629.446 where: short stacking energy: -283.559 Base-Backbone interact. energy: -0.463 local terms energy: -298.922604 where: bonds (distance) C4'-P energy: -60.362 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -62.686 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -88.817 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1011.174961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.174961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.974961 (E_RNA) where: Base-Base interactions energy: -583.693 where: short stacking energy: -256.345 Base-Backbone interact. energy: 0.987 local terms energy: -286.269045 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -59.036 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -80.526 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -977.330608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.330608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.130608 (E_RNA) where: Base-Base interactions energy: -565.611 where: short stacking energy: -253.343 Base-Backbone interact. energy: -0.177 local terms energy: -269.342488 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -72.457 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -976.009749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.009749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.009749 (E_RNA) where: Base-Base interactions energy: -547.613 where: short stacking energy: -229.157 Base-Backbone interact. energy: -0.183 local terms energy: -284.214505 where: bonds (distance) C4'-P energy: -55.728 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -44.150 tors. eta vs tors. theta energy: -76.283 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -932.424331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.424331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.024331 (E_RNA) where: Base-Base interactions energy: -531.030 where: short stacking energy: -218.604 Base-Backbone interact. energy: -2.263 local terms energy: -258.730572 where: bonds (distance) C4'-P energy: -53.383 bonds (distance) P-C4' energy: -54.729 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -61.462 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -863.952663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.952663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.952663 (E_RNA) where: Base-Base interactions energy: -472.023 where: short stacking energy: -205.348 Base-Backbone interact. energy: -1.253 local terms energy: -246.677201 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -44.311 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -812.694227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.694227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.294227 (E_RNA) where: Base-Base interactions energy: -440.894 where: short stacking energy: -162.726 Base-Backbone interact. energy: -1.017 local terms energy: -230.383298 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -760.561184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.561184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.161184 (E_RNA) where: Base-Base interactions energy: -396.276 where: short stacking energy: -169.169 Base-Backbone interact. energy: 0.530 local terms energy: -224.416157 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -810.636436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.636436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.236436 (E_RNA) where: Base-Base interactions energy: -449.606 where: short stacking energy: -190.190 Base-Backbone interact. energy: -1.040 local terms energy: -219.590736 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1067.758285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.758285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.758285 (E_RNA) where: Base-Base interactions energy: -612.726 where: short stacking energy: -263.913 Base-Backbone interact. energy: -1.304 local terms energy: -309.728276 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -58.955 flat angles C4'-P-C4' energy: -69.140 flat angles P-C4'-P energy: -49.501 tors. eta vs tors. theta energy: -85.968 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1048.823169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.823169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.623169 (E_RNA) where: Base-Base interactions energy: -602.077 where: short stacking energy: -272.597 Base-Backbone interact. energy: 0.395 local terms energy: -304.941666 where: bonds (distance) C4'-P energy: -58.752 bonds (distance) P-C4' energy: -62.219 flat angles C4'-P-C4' energy: -59.222 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -81.517 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1003.670061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.670061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.270061 (E_RNA) where: Base-Base interactions energy: -587.551 where: short stacking energy: -251.088 Base-Backbone interact. energy: -1.436 local terms energy: -274.283770 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -61.759 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -74.867 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -987.887884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.887884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.687884 (E_RNA) where: Base-Base interactions energy: -559.944 where: short stacking energy: -246.160 Base-Backbone interact. energy: -0.500 local terms energy: -285.244170 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -78.594 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -983.712741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.712741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.512741 (E_RNA) where: Base-Base interactions energy: -563.684 where: short stacking energy: -254.032 Base-Backbone interact. energy: -0.040 local terms energy: -277.788644 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -84.209 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -940.000443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.000443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.000443 (E_RNA) where: Base-Base interactions energy: -550.226 where: short stacking energy: -238.670 Base-Backbone interact. energy: -0.192 local terms energy: -245.582550 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -66.573 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -851.971930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.971930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.171930 (E_RNA) where: Base-Base interactions energy: -469.431 where: short stacking energy: -211.283 Base-Backbone interact. energy: -0.273 local terms energy: -245.467047 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -56.098 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: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -872.157418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.157418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.757418 (E_RNA) where: Base-Base interactions energy: -485.258 where: short stacking energy: -199.421 Base-Backbone interact. energy: -0.554 local terms energy: -245.945597 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -54.152 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -774.907181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.907181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.907181 (E_RNA) where: Base-Base interactions energy: -441.197 where: short stacking energy: -172.182 Base-Backbone interact. energy: -1.261 local terms energy: -188.448335 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -759.464184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.464184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.864184 (E_RNA) where: Base-Base interactions energy: -409.712 where: short stacking energy: -152.408 Base-Backbone interact. energy: -2.092 local terms energy: -209.060595 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1076.524235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.524235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.324235 (E_RNA) where: Base-Base interactions energy: -622.202 where: short stacking energy: -274.896 Base-Backbone interact. energy: 0.222 local terms energy: -312.344269 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -63.686 flat angles P-C4'-P energy: -51.410 tors. eta vs tors. theta energy: -92.413 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1058.905638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.905638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.705638 (E_RNA) where: Base-Base interactions energy: -615.802 where: short stacking energy: -287.125 Base-Backbone interact. energy: 0.149 local terms energy: -301.052971 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -61.551 flat angles C4'-P-C4' energy: -68.481 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -88.419 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1029.562453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.562453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.562453 (E_RNA) where: Base-Base interactions energy: -605.773 where: short stacking energy: -263.580 Base-Backbone interact. energy: -0.273 local terms energy: -279.516489 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -57.147 flat angles C4'-P-C4' energy: -63.561 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -76.998 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -996.453485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.453485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.053485 (E_RNA) where: Base-Base interactions energy: -585.520 where: short stacking energy: -244.249 Base-Backbone interact. energy: 0.963 local terms energy: -271.496463 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -62.184 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -76.569 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -962.849689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.849689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.649689 (E_RNA) where: Base-Base interactions energy: -558.891 where: short stacking energy: -228.975 Base-Backbone interact. energy: -0.260 local terms energy: -261.498733 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -71.078 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -929.196742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.196742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.796742 (E_RNA) where: Base-Base interactions energy: -545.670 where: short stacking energy: -226.300 Base-Backbone interact. energy: -0.143 local terms energy: -242.983657 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -63.984 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -839.559760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.559760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.159760 (E_RNA) where: Base-Base interactions energy: -458.465 where: short stacking energy: -209.694 Base-Backbone interact. energy: -0.472 local terms energy: -240.222138 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -849.808319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.808319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.008319 (E_RNA) where: Base-Base interactions energy: -487.824 where: short stacking energy: -204.393 Base-Backbone interact. energy: -0.641 local terms energy: -224.543321 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -58.047 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -751.430586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.430586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.030586 (E_RNA) where: Base-Base interactions energy: -402.218 where: short stacking energy: -167.173 Base-Backbone interact. energy: 2.731 local terms energy: -211.542750 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -758.106799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.106799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.906799 (E_RNA) where: Base-Base interactions energy: -403.517 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.785 local terms energy: -211.604706 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1083.847411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.847411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.847411 (E_RNA) where: Base-Base interactions energy: -625.255 where: short stacking energy: -283.013 Base-Backbone interact. energy: -0.702 local terms energy: -313.890339 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -61.325 flat angles C4'-P-C4' energy: -67.593 flat angles P-C4'-P energy: -49.667 tors. eta vs tors. theta energy: -83.731 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1059.078426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.078426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.878426 (E_RNA) where: Base-Base interactions energy: -617.896 where: short stacking energy: -264.778 Base-Backbone interact. energy: 0.326 local terms energy: -299.308483 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -61.123 flat angles C4'-P-C4' energy: -64.868 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -81.993 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1010.007047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.007047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.007047 (E_RNA) where: Base-Base interactions energy: -575.609 where: short stacking energy: -237.074 Base-Backbone interact. energy: -1.533 local terms energy: -288.864876 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -64.622 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -69.650 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -997.865565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.865565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.465565 (E_RNA) where: Base-Base interactions energy: -582.848 where: short stacking energy: -280.356 Base-Backbone interact. energy: 0.283 local terms energy: -274.900755 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -57.919 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -86.012 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -958.446887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.446887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.246887 (E_RNA) where: Base-Base interactions energy: -549.038 where: short stacking energy: -234.677 Base-Backbone interact. energy: -0.611 local terms energy: -266.597796 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -71.969 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -912.092141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.092141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.692141 (E_RNA) where: Base-Base interactions energy: -517.292 where: short stacking energy: -222.970 Base-Backbone interact. energy: 0.396 local terms energy: -254.795938 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -53.967 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -70.657 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -819.151532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.151532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.151532 (E_RNA) where: Base-Base interactions energy: -453.726 where: short stacking energy: -194.081 Base-Backbone interact. energy: 0.573 local terms energy: -230.997697 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -56.446 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: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -875.830758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.830758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.630758 (E_RNA) where: Base-Base interactions energy: -485.255 where: short stacking energy: -217.181 Base-Backbone interact. energy: -0.605 local terms energy: -247.771002 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -57.334 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -776.992279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.992279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.592279 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.032 local terms energy: -208.910629 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -730.490087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.490087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.090087 (E_RNA) where: Base-Base interactions energy: -397.735 where: short stacking energy: -170.888 Base-Backbone interact. energy: 1.581 local terms energy: -193.936387 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1086.793351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.793351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.393351 (E_RNA) where: Base-Base interactions energy: -623.640 where: short stacking energy: -290.624 Base-Backbone interact. energy: -0.409 local terms energy: -322.343540 where: bonds (distance) C4'-P energy: -57.986 bonds (distance) P-C4' energy: -60.016 flat angles C4'-P-C4' energy: -67.034 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -92.306 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1053.812563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.812563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.812563 (E_RNA) where: Base-Base interactions energy: -605.714 where: short stacking energy: -256.946 Base-Backbone interact. energy: -0.517 local terms energy: -303.581548 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -64.838 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -84.058 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1016.877036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.877036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.877036 (E_RNA) where: Base-Base interactions energy: -592.004 where: short stacking energy: -268.709 Base-Backbone interact. energy: 0.659 local terms energy: -281.532181 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -81.195 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -973.672400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.672400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.472400 (E_RNA) where: Base-Base interactions energy: -567.519 where: short stacking energy: -248.484 Base-Backbone interact. energy: 0.663 local terms energy: -264.616717 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -59.277 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -73.573 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -965.902248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.902248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.502248 (E_RNA) where: Base-Base interactions energy: -556.428 where: short stacking energy: -240.934 Base-Backbone interact. energy: -0.129 local terms energy: -268.945449 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -75.382 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -895.641620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.641620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.241620 (E_RNA) where: Base-Base interactions energy: -501.342 where: short stacking energy: -205.983 Base-Backbone interact. energy: 1.546 local terms energy: -255.445560 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -63.511 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -844.232753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.232753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.832753 (E_RNA) where: Base-Base interactions energy: -490.290 where: short stacking energy: -204.115 Base-Backbone interact. energy: 2.284 local terms energy: -215.826358 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -56.355 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -873.865704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.865704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.465704 (E_RNA) where: Base-Base interactions energy: -493.180 where: short stacking energy: -213.892 Base-Backbone interact. energy: -0.453 local terms energy: -239.832748 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -56.642 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -765.522430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.522430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.722430 (E_RNA) where: Base-Base interactions energy: -404.349 where: short stacking energy: -152.928 Base-Backbone interact. energy: 1.720 local terms energy: -226.092705 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -58.480 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -38.868 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: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -711.486523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.486523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.286523 (E_RNA) where: Base-Base interactions energy: -377.925 where: short stacking energy: -141.820 Base-Backbone interact. energy: -0.474 local terms energy: -190.887370 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1074.806611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.806611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.806611 (E_RNA) where: Base-Base interactions energy: -624.324 where: short stacking energy: -280.676 Base-Backbone interact. energy: -0.071 local terms energy: -306.411635 where: bonds (distance) C4'-P energy: -52.783 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -67.514 flat angles P-C4'-P energy: -46.134 tors. eta vs tors. theta energy: -82.680 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1063.237135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.237135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.237135 (E_RNA) where: Base-Base interactions energy: -612.602 where: short stacking energy: -285.901 Base-Backbone interact. energy: -0.477 local terms energy: -306.157999 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -63.295 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -93.014 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1022.119695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.119695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.719695 (E_RNA) where: Base-Base interactions energy: -600.980 where: short stacking energy: -255.384 Base-Backbone interact. energy: -0.862 local terms energy: -279.877820 where: bonds (distance) C4'-P energy: -61.820 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -76.995 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -972.537843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.537843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.137843 (E_RNA) where: Base-Base interactions energy: -548.953 where: short stacking energy: -246.733 Base-Backbone interact. energy: 0.595 local terms energy: -283.780476 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -65.478 flat angles P-C4'-P energy: -45.117 tors. eta vs tors. theta energy: -73.760 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -968.541340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.541340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.941340 (E_RNA) where: Base-Base interactions energy: -562.011 where: short stacking energy: -236.434 Base-Backbone interact. energy: 0.741 local terms energy: -268.671138 where: bonds (distance) C4'-P energy: -55.647 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -69.793 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -902.864379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.864379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.664379 (E_RNA) where: Base-Base interactions energy: -523.630 where: short stacking energy: -209.459 Base-Backbone interact. energy: -0.122 local terms energy: -236.911858 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -60.130 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -893.865639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.865639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.465639 (E_RNA) where: Base-Base interactions energy: -503.826 where: short stacking energy: -219.000 Base-Backbone interact. energy: 0.197 local terms energy: -249.836903 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -58.379 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -835.589737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.589737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.189737 (E_RNA) where: Base-Base interactions energy: -453.789 where: short stacking energy: -184.576 Base-Backbone interact. energy: -1.208 local terms energy: -240.192015 where: bonds (distance) C4'-P energy: -50.059 bonds (distance) P-C4' energy: -56.871 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -737.116794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.116794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.516794 (E_RNA) where: Base-Base interactions energy: -399.675 where: short stacking energy: -178.562 Base-Backbone interact. energy: 0.360 local terms energy: -199.201960 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -753.326897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.326897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.126897 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -163.169 Base-Backbone interact. energy: 1.660 local terms energy: -185.196535 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1071.731122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.731122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.531122 (E_RNA) where: Base-Base interactions energy: -633.656 where: short stacking energy: -277.455 Base-Backbone interact. energy: -0.827 local terms energy: -295.047271 where: bonds (distance) C4'-P energy: -55.293 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -83.858 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1072.559567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.559567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.559567 (E_RNA) where: Base-Base interactions energy: -605.247 where: short stacking energy: -281.473 Base-Backbone interact. energy: -0.150 local terms energy: -323.162897 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -67.600 flat angles P-C4'-P energy: -49.209 tors. eta vs tors. theta energy: -90.936 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1020.979645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.979645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.979645 (E_RNA) where: Base-Base interactions energy: -578.768 where: short stacking energy: -256.892 Base-Backbone interact. energy: -0.403 local terms energy: -297.808107 where: bonds (distance) C4'-P energy: -60.503 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -65.877 flat angles P-C4'-P energy: -43.287 tors. eta vs tors. theta energy: -83.668 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -985.444402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.444402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.244402 (E_RNA) where: Base-Base interactions energy: -556.860 where: short stacking energy: -258.425 Base-Backbone interact. energy: -0.010 local terms energy: -286.375168 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -58.878 flat angles C4'-P-C4' energy: -62.030 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -79.836 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -967.209205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.209205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.209205 (E_RNA) where: Base-Base interactions energy: -551.015 where: short stacking energy: -224.290 Base-Backbone interact. energy: -0.155 local terms energy: -281.039429 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -63.326 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -67.856 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: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -893.914105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.914105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.514105 (E_RNA) where: Base-Base interactions energy: -489.608 where: short stacking energy: -222.436 Base-Backbone interact. energy: 0.274 local terms energy: -264.180337 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -63.504 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -59.196 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -883.872134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.872134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.672134 (E_RNA) where: Base-Base interactions energy: -505.604 where: short stacking energy: -204.247 Base-Backbone interact. energy: 0.582 local terms energy: -236.650557 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -61.902 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -809.871634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.871634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.471634 (E_RNA) where: Base-Base interactions energy: -452.119 where: short stacking energy: -194.999 Base-Backbone interact. energy: -0.158 local terms energy: -217.194190 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -813.311056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.311056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.311056 (E_RNA) where: Base-Base interactions energy: -455.201 where: short stacking energy: -190.566 Base-Backbone interact. energy: -1.581 local terms energy: -221.529293 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -41.592 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: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -688.506240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.506240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.906240 (E_RNA) where: Base-Base interactions energy: -392.272 where: short stacking energy: -146.869 Base-Backbone interact. energy: 0.585 local terms energy: -158.219660 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1096.360961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.360961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.160961 (E_RNA) where: Base-Base interactions energy: -647.375 where: short stacking energy: -266.550 Base-Backbone interact. energy: 0.098 local terms energy: -306.883948 where: bonds (distance) C4'-P energy: -61.972 bonds (distance) P-C4' energy: -60.573 flat angles C4'-P-C4' energy: -59.960 flat angles P-C4'-P energy: -42.089 tors. eta vs tors. theta energy: -82.290 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1069.255832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.255832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.255832 (E_RNA) where: Base-Base interactions energy: -625.526 where: short stacking energy: -270.559 Base-Backbone interact. energy: 0.280 local terms energy: -300.010464 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -68.244 flat angles C4'-P-C4' energy: -59.441 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -84.202 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -993.302827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.302827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.902827 (E_RNA) where: Base-Base interactions energy: -563.914 where: short stacking energy: -258.320 Base-Backbone interact. energy: -1.881 local terms energy: -287.107148 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -65.822 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -84.155 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1022.265634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.265634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.665634 (E_RNA) where: Base-Base interactions energy: -585.187 where: short stacking energy: -271.066 Base-Backbone interact. energy: 1.055 local terms energy: -299.532987 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -48.570 tors. eta vs tors. theta energy: -86.416 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -967.370134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.370134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.970134 (E_RNA) where: Base-Base interactions energy: -562.643 where: short stacking energy: -238.350 Base-Backbone interact. energy: -0.701 local terms energy: -263.626336 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -73.390 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -882.057194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.057194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.657194 (E_RNA) where: Base-Base interactions energy: -500.337 where: short stacking energy: -198.310 Base-Backbone interact. energy: -1.298 local terms energy: -240.022805 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -57.535 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -852.217066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.217066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.217066 (E_RNA) where: Base-Base interactions energy: -478.278 where: short stacking energy: -208.945 Base-Backbone interact. energy: -0.608 local terms energy: -229.330749 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -59.199 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -816.287879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.287879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.887879 (E_RNA) where: Base-Base interactions energy: -445.637 where: short stacking energy: -196.937 Base-Backbone interact. energy: -1.233 local terms energy: -229.018593 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -55.332 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -821.340990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.340990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.940990 (E_RNA) where: Base-Base interactions energy: -473.010 where: short stacking energy: -215.351 Base-Backbone interact. energy: -0.142 local terms energy: -207.789760 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -56.677 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -635.266911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.266911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.466911 (E_RNA) where: Base-Base interactions energy: -348.150 where: short stacking energy: -128.340 Base-Backbone interact. energy: -0.148 local terms energy: -168.168803 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -16.331 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1086.287606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.287606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.887606 (E_RNA) where: Base-Base interactions energy: -622.390 where: short stacking energy: -282.143 Base-Backbone interact. energy: -0.984 local terms energy: -322.513571 where: bonds (distance) C4'-P energy: -58.203 bonds (distance) P-C4' energy: -62.719 flat angles C4'-P-C4' energy: -66.115 flat angles P-C4'-P energy: -48.572 tors. eta vs tors. theta energy: -86.905 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1060.675902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.675902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.475902 (E_RNA) where: Base-Base interactions energy: -623.900 where: short stacking energy: -289.734 Base-Backbone interact. energy: -0.196 local terms energy: -294.379269 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -63.054 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -91.439 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1004.471347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.471347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.271347 (E_RNA) where: Base-Base interactions energy: -592.829 where: short stacking energy: -254.691 Base-Backbone interact. energy: -1.339 local terms energy: -268.103484 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -73.375 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1006.140836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.140836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.940836 (E_RNA) where: Base-Base interactions energy: -583.170 where: short stacking energy: -251.940 Base-Backbone interact. energy: -0.466 local terms energy: -280.304443 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -78.741 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -957.779302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.779302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.779302 (E_RNA) where: Base-Base interactions energy: -542.230 where: short stacking energy: -222.896 Base-Backbone interact. energy: -0.703 local terms energy: -270.846338 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -60.335 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -45.015 tors. eta vs tors. theta energy: -65.417 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -876.506109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.506109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.506109 (E_RNA) where: Base-Base interactions energy: -519.720 where: short stacking energy: -211.100 Base-Backbone interact. energy: 0.389 local terms energy: -213.175245 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -847.076242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.076242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.676242 (E_RNA) where: Base-Base interactions energy: -448.994 where: short stacking energy: -192.781 Base-Backbone interact. energy: 0.159 local terms energy: -257.841775 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -54.157 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -54.204 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -832.463222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.463222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.663222 (E_RNA) where: Base-Base interactions energy: -472.396 where: short stacking energy: -188.786 Base-Backbone interact. energy: 1.752 local terms energy: -225.019066 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -59.558 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: -136.800 (S_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: 159 Temperature: 1.300000 Total energy: -803.417998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.417998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.217998 (E_RNA) where: Base-Base interactions energy: -438.495 where: short stacking energy: -193.369 Base-Backbone interact. energy: -1.060 local terms energy: -221.662765 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -711.225654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.225654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.625654 (E_RNA) where: Base-Base interactions energy: -369.678 where: short stacking energy: -133.847 Base-Backbone interact. energy: -0.459 local terms energy: -202.488566 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1075.815811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.815811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.815811 (E_RNA) where: Base-Base interactions energy: -623.574 where: short stacking energy: -278.682 Base-Backbone interact. energy: -0.619 local terms energy: -307.622089 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -64.963 flat angles P-C4'-P energy: -45.006 tors. eta vs tors. theta energy: -92.559 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1057.586800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.586800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.386800 (E_RNA) where: Base-Base interactions energy: -617.913 where: short stacking energy: -274.577 Base-Backbone interact. energy: -2.139 local terms energy: -295.334434 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -45.776 tors. eta vs tors. theta energy: -79.372 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1015.278646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.278646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.278646 (E_RNA) where: Base-Base interactions energy: -584.069 where: short stacking energy: -256.629 Base-Backbone interact. energy: -0.304 local terms energy: -286.905081 where: bonds (distance) C4'-P energy: -63.084 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -60.369 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -76.097 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1017.276371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.276371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.076371 (E_RNA) where: Base-Base interactions energy: -582.997 where: short stacking energy: -252.524 Base-Backbone interact. energy: -0.855 local terms energy: -291.224855 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -67.713 flat angles P-C4'-P energy: -41.306 tors. eta vs tors. theta energy: -81.033 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -951.543978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.543978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.343978 (E_RNA) where: Base-Base interactions energy: -552.503 where: short stacking energy: -233.688 Base-Backbone interact. energy: -1.174 local terms energy: -255.667200 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -71.920 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -930.058571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.058571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.058571 (E_RNA) where: Base-Base interactions energy: -515.453 where: short stacking energy: -235.604 Base-Backbone interact. energy: -0.321 local terms energy: -270.284465 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -62.694 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -64.114 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -869.887712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.887712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.687712 (E_RNA) where: Base-Base interactions energy: -495.600 where: short stacking energy: -207.597 Base-Backbone interact. energy: -0.996 local terms energy: -231.092167 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -59.936 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -841.839785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.839785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.639785 (E_RNA) where: Base-Base interactions energy: -471.436 where: short stacking energy: -212.266 Base-Backbone interact. energy: -0.667 local terms energy: -227.537112 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -53.415 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -762.587507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.587507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.187507 (E_RNA) where: Base-Base interactions energy: -420.817 where: short stacking energy: -150.211 Base-Backbone interact. energy: 1.178 local terms energy: -202.548629 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -51.949 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -749.674030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.674030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.674030 (E_RNA) where: Base-Base interactions energy: -400.864 where: short stacking energy: -159.968 Base-Backbone interact. energy: -1.398 local terms energy: -203.411783 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1063.445647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.445647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.445647 (E_RNA) where: Base-Base interactions energy: -613.296 where: short stacking energy: -277.404 Base-Backbone interact. energy: -1.227 local terms energy: -304.922598 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -52.487 tors. eta vs tors. theta energy: -89.724 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1046.407754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.407754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.207754 (E_RNA) where: Base-Base interactions energy: -614.872 where: short stacking energy: -262.280 Base-Backbone interact. energy: -1.478 local terms energy: -287.857291 where: bonds (distance) C4'-P energy: -56.629 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -63.199 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -81.380 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1029.612880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.612880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.612880 (E_RNA) where: Base-Base interactions energy: -589.012 where: short stacking energy: -251.356 Base-Backbone interact. energy: 0.340 local terms energy: -296.940620 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -59.796 flat angles C4'-P-C4' energy: -63.283 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -76.304 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -996.786125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.786125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.386125 (E_RNA) where: Base-Base interactions energy: -565.758 where: short stacking energy: -252.662 Base-Backbone interact. energy: 1.030 local terms energy: -291.658384 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -77.807 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -974.242648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.242648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.242648 (E_RNA) where: Base-Base interactions energy: -561.663 where: short stacking energy: -232.328 Base-Backbone interact. energy: 1.026 local terms energy: -269.605223 where: bonds (distance) C4'-P energy: -58.229 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -68.517 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -929.052147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.052147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.052147 (E_RNA) where: Base-Base interactions energy: -533.130 where: short stacking energy: -232.517 Base-Backbone interact. energy: -0.656 local terms energy: -260.266397 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -65.971 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -830.030565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.030565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.030565 (E_RNA) where: Base-Base interactions energy: -473.252 where: short stacking energy: -198.442 Base-Backbone interact. energy: 5.738 local terms energy: -227.516007 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -49.299 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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -763.135590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.135590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.935590 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -171.576 Base-Backbone interact. energy: 0.012 local terms energy: -219.587933 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -742.513163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.513163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.113163 (E_RNA) where: Base-Base interactions energy: -398.023 where: short stacking energy: -160.470 Base-Backbone interact. energy: -2.184 local terms energy: -201.906261 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -779.773996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.773996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.573996 (E_RNA) where: Base-Base interactions energy: -419.212 where: short stacking energy: -158.682 Base-Backbone interact. energy: -1.860 local terms energy: -216.501701 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1055.021970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.021970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.021970 (E_RNA) where: Base-Base interactions energy: -601.812 where: short stacking energy: -277.653 Base-Backbone interact. energy: -0.992 local terms energy: -308.218846 where: bonds (distance) C4'-P energy: -58.856 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -61.744 flat angles P-C4'-P energy: -48.553 tors. eta vs tors. theta energy: -85.220 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1054.381397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.381397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.181397 (E_RNA) where: Base-Base interactions energy: -611.174 where: short stacking energy: -260.748 Base-Backbone interact. energy: -0.644 local terms energy: -300.363438 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -67.095 flat angles P-C4'-P energy: -42.600 tors. eta vs tors. theta energy: -80.884 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1025.575297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.575297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.175297 (E_RNA) where: Base-Base interactions energy: -595.658 where: short stacking energy: -265.368 Base-Backbone interact. energy: -0.583 local terms energy: -288.934216 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -59.009 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -86.973 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -965.607039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.607039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.207039 (E_RNA) where: Base-Base interactions energy: -562.690 where: short stacking energy: -229.891 Base-Backbone interact. energy: -0.366 local terms energy: -262.151411 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -55.805 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -69.108 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -962.538665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.538665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.138665 (E_RNA) where: Base-Base interactions energy: -572.427 where: short stacking energy: -228.641 Base-Backbone interact. energy: -1.912 local terms energy: -247.799314 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -66.807 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -907.298344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.298344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.698344 (E_RNA) where: Base-Base interactions energy: -506.457 where: short stacking energy: -217.349 Base-Backbone interact. energy: -0.400 local terms energy: -261.841724 where: bonds (distance) C4'-P energy: -54.123 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -70.379 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -830.358158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.358158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.358158 (E_RNA) where: Base-Base interactions energy: -445.918 where: short stacking energy: -192.556 Base-Backbone interact. energy: 0.383 local terms energy: -240.823377 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -795.957671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.957671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.757671 (E_RNA) where: Base-Base interactions energy: -420.273 where: short stacking energy: -180.243 Base-Backbone interact. energy: 0.518 local terms energy: -234.002828 where: bonds (distance) C4'-P energy: -57.709 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -852.085251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.085251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.085251 (E_RNA) where: Base-Base interactions energy: -471.745 where: short stacking energy: -179.571 Base-Backbone interact. energy: 0.739 local terms energy: -237.078831 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -755.886829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.886829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.086829 (E_RNA) where: Base-Base interactions energy: -409.858 where: short stacking energy: -156.043 Base-Backbone interact. energy: -1.191 local terms energy: -208.037788 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -40.360 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: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1056.256922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.256922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.256922 (E_RNA) where: Base-Base interactions energy: -596.485 where: short stacking energy: -274.066 Base-Backbone interact. energy: 0.263 local terms energy: -316.034229 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -52.638 tors. eta vs tors. theta energy: -85.943 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1049.107004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.107004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.907004 (E_RNA) where: Base-Base interactions energy: -606.574 where: short stacking energy: -256.540 Base-Backbone interact. energy: 3.593 local terms energy: -303.926427 where: bonds (distance) C4'-P energy: -62.019 bonds (distance) P-C4' energy: -59.205 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -44.527 tors. eta vs tors. theta energy: -82.591 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1017.845763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.845763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.845763 (E_RNA) where: Base-Base interactions energy: -596.409 where: short stacking energy: -255.886 Base-Backbone interact. energy: 2.210 local terms energy: -279.647575 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -57.022 flat angles C4'-P-C4' energy: -59.144 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -73.573 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -966.208461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.208461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.208461 (E_RNA) where: Base-Base interactions energy: -552.083 where: short stacking energy: -247.179 Base-Backbone interact. energy: -0.097 local terms energy: -270.028368 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -57.363 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -79.896 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -973.358825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.358825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.158825 (E_RNA) where: Base-Base interactions energy: -545.556 where: short stacking energy: -244.321 Base-Backbone interact. energy: -0.494 local terms energy: -285.108542 where: bonds (distance) C4'-P energy: -60.021 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -58.665 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -71.968 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -962.020777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.020777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.620777 (E_RNA) where: Base-Base interactions energy: -544.388 where: short stacking energy: -238.837 Base-Backbone interact. energy: 0.964 local terms energy: -278.196906 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -70.304 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -75.185 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -845.459089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.459089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.059089 (E_RNA) where: Base-Base interactions energy: -494.350 where: short stacking energy: -211.937 Base-Backbone interact. energy: 0.078 local terms energy: -210.786888 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -57.360 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -849.099228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.099228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.899228 (E_RNA) where: Base-Base interactions energy: -482.119 where: short stacking energy: -188.871 Base-Backbone interact. energy: -1.133 local terms energy: -223.646816 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -778.032040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.032040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.632040 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -183.381 Base-Backbone interact. energy: 1.691 local terms energy: -200.711886 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -762.744269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.744269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.544269 (E_RNA) where: Base-Base interactions energy: -422.917 where: short stacking energy: -180.228 Base-Backbone interact. energy: 0.049 local terms energy: -197.676330 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1064.722446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.722446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.722446 (E_RNA) where: Base-Base interactions energy: -635.859 where: short stacking energy: -301.589 Base-Backbone interact. energy: -0.491 local terms energy: -284.373024 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -58.256 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -89.239 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1059.333955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.333955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.333955 (E_RNA) where: Base-Base interactions energy: -605.698 where: short stacking energy: -279.689 Base-Backbone interact. energy: -0.404 local terms energy: -309.231843 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -58.204 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -47.961 tors. eta vs tors. theta energy: -88.662 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1011.624326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.624326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.424326 (E_RNA) where: Base-Base interactions energy: -589.608 where: short stacking energy: -254.696 Base-Backbone interact. energy: -0.736 local terms energy: -279.079724 where: bonds (distance) C4'-P energy: -52.709 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -962.787307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.787307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.587307 (E_RNA) where: Base-Base interactions energy: -546.414 where: short stacking energy: -236.549 Base-Backbone interact. energy: 0.993 local terms energy: -275.167174 where: bonds (distance) C4'-P energy: -55.617 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -55.745 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -73.811 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -957.533585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.533585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.933585 (E_RNA) where: Base-Base interactions energy: -540.049 where: short stacking energy: -246.836 Base-Backbone interact. energy: -1.141 local terms energy: -277.743276 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -60.304 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -77.271 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -943.728846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.728846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.328846 (E_RNA) where: Base-Base interactions energy: -537.802 where: short stacking energy: -223.682 Base-Backbone interact. energy: -0.259 local terms energy: -265.267898 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -62.912 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -79.164 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -890.214306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.214306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.014306 (E_RNA) where: Base-Base interactions energy: -512.442 where: short stacking energy: -207.450 Base-Backbone interact. energy: -0.030 local terms energy: -235.541697 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -875.016393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.016393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.616393 (E_RNA) where: Base-Base interactions energy: -504.777 where: short stacking energy: -203.386 Base-Backbone interact. energy: 2.525 local terms energy: -232.364417 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -56.193 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -807.720356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.720356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.720356 (E_RNA) where: Base-Base interactions energy: -463.023 where: short stacking energy: -182.725 Base-Backbone interact. energy: 1.909 local terms energy: -202.606303 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -768.422867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.422867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.022867 (E_RNA) where: Base-Base interactions energy: -414.674 where: short stacking energy: -175.923 Base-Backbone interact. energy: -0.821 local terms energy: -212.527042 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -53.588 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1065.643594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.643594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.243594 (E_RNA) where: Base-Base interactions energy: -612.461 where: short stacking energy: -276.954 Base-Backbone interact. energy: -0.356 local terms energy: -312.426484 where: bonds (distance) C4'-P energy: -61.192 bonds (distance) P-C4' energy: -58.834 flat angles C4'-P-C4' energy: -63.918 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -89.379 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1037.931538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.931538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.931538 (E_RNA) where: Base-Base interactions energy: -596.429 where: short stacking energy: -260.784 Base-Backbone interact. energy: 2.125 local terms energy: -299.627908 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -59.394 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -83.450 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1027.657127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.657127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.657127 (E_RNA) where: Base-Base interactions energy: -593.074 where: short stacking energy: -262.840 Base-Backbone interact. energy: -0.991 local terms energy: -289.591809 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -92.055 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -970.390877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.390877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.390877 (E_RNA) where: Base-Base interactions energy: -542.711 where: short stacking energy: -237.138 Base-Backbone interact. energy: -0.831 local terms energy: -282.848469 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -58.569 flat angles C4'-P-C4' energy: -61.316 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -913.677021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.677021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.477021 (E_RNA) where: Base-Base interactions energy: -499.580 where: short stacking energy: -223.516 Base-Backbone interact. energy: -0.659 local terms energy: -271.237903 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -69.756 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -937.411723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.411723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.211723 (E_RNA) where: Base-Base interactions energy: -540.558 where: short stacking energy: -215.012 Base-Backbone interact. energy: -0.841 local terms energy: -253.812639 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -61.777 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -64.952 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -810.901248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.901248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.101248 (E_RNA) where: Base-Base interactions energy: -446.942 where: short stacking energy: -178.832 Base-Backbone interact. energy: -1.494 local terms energy: -225.666009 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -55.667 Dist. restrs. and SS energy: -136.800 (S_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: -844.756498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.756498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.356498 (E_RNA) where: Base-Base interactions energy: -474.961 where: short stacking energy: -189.825 Base-Backbone interact. energy: 1.824 local terms energy: -231.218691 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -58.615 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -804.089291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.089291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.889291 (E_RNA) where: Base-Base interactions energy: -454.772 where: short stacking energy: -179.070 Base-Backbone interact. energy: -0.409 local terms energy: -206.708354 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -53.280 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -798.006065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.006065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.806065 (E_RNA) where: Base-Base interactions energy: -436.724 where: short stacking energy: -190.903 Base-Backbone interact. energy: -0.199 local terms energy: -218.882592 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1085.671868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.671868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.471868 (E_RNA) where: Base-Base interactions energy: -638.376 where: short stacking energy: -283.376 Base-Backbone interact. energy: -0.696 local terms energy: -304.400179 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -60.370 flat angles C4'-P-C4' energy: -64.910 flat angles P-C4'-P energy: -44.896 tors. eta vs tors. theta energy: -81.398 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1052.100267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.100267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.900267 (E_RNA) where: Base-Base interactions energy: -618.446 where: short stacking energy: -279.599 Base-Backbone interact. energy: 0.043 local terms energy: -291.497341 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -62.170 flat angles P-C4'-P energy: -46.446 tors. eta vs tors. theta energy: -84.040 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -995.121044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.121044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.921044 (E_RNA) where: Base-Base interactions energy: -570.887 where: short stacking energy: -245.753 Base-Backbone interact. energy: 1.016 local terms energy: -283.050239 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -59.798 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -69.904 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1001.951116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.951116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.551116 (E_RNA) where: Base-Base interactions energy: -578.343 where: short stacking energy: -261.174 Base-Backbone interact. energy: 1.105 local terms energy: -284.313701 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -62.290 flat angles P-C4'-P energy: -49.266 tors. eta vs tors. theta energy: -79.420 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -969.168610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.168610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.968610 (E_RNA) where: Base-Base interactions energy: -548.777 where: short stacking energy: -250.964 Base-Backbone interact. energy: -0.574 local terms energy: -277.617750 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -78.641 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -939.101494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.101494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.101494 (E_RNA) where: Base-Base interactions energy: -520.737 where: short stacking energy: -237.047 Base-Backbone interact. energy: -0.956 local terms energy: -273.408647 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -48.280 tors. eta vs tors. theta energy: -68.046 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -877.866713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.866713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.866713 (E_RNA) where: Base-Base interactions energy: -486.572 where: short stacking energy: -210.450 Base-Backbone interact. energy: -1.825 local terms energy: -245.469771 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -42.105 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -800.243972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.243972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.443972 (E_RNA) where: Base-Base interactions energy: -446.698 where: short stacking energy: -185.344 Base-Backbone interact. energy: 0.846 local terms energy: -217.592816 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -53.642 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -46.314 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: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -793.482947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.482947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.882947 (E_RNA) where: Base-Base interactions energy: -446.509 where: short stacking energy: -174.564 Base-Backbone interact. energy: 1.137 local terms energy: -209.511358 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -794.794465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.794465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.994465 (E_RNA) where: Base-Base interactions energy: -439.563 where: short stacking energy: -174.834 Base-Backbone interact. energy: -1.250 local terms energy: -217.181291 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1089.746198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.746198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.546198 (E_RNA) where: Base-Base interactions energy: -635.866 where: short stacking energy: -266.844 Base-Backbone interact. energy: 1.561 local terms energy: -313.240856 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -63.587 flat angles C4'-P-C4' energy: -68.150 flat angles P-C4'-P energy: -44.056 tors. eta vs tors. theta energy: -82.183 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1053.279407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.279407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.279407 (E_RNA) where: Base-Base interactions energy: -597.545 where: short stacking energy: -272.026 Base-Backbone interact. energy: -0.210 local terms energy: -311.524580 where: bonds (distance) C4'-P energy: -55.868 bonds (distance) P-C4' energy: -59.786 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -53.263 tors. eta vs tors. theta energy: -84.584 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1023.775970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.775970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.775970 (E_RNA) where: Base-Base interactions energy: -602.649 where: short stacking energy: -264.958 Base-Backbone interact. energy: -0.136 local terms energy: -276.991814 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -78.624 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -992.148513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.148513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.148513 (E_RNA) where: Base-Base interactions energy: -571.842 where: short stacking energy: -258.919 Base-Backbone interact. energy: -1.739 local terms energy: -274.567514 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -55.669 flat angles C4'-P-C4' energy: -65.974 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -81.703 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -942.832693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.832693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.832693 (E_RNA) where: Base-Base interactions energy: -539.763 where: short stacking energy: -236.784 Base-Backbone interact. energy: -0.126 local terms energy: -258.943265 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -60.734 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -68.436 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -902.588919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.588919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.388919 (E_RNA) where: Base-Base interactions energy: -493.533 where: short stacking energy: -212.411 Base-Backbone interact. energy: -0.503 local terms energy: -266.353653 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -48.507 tors. eta vs tors. theta energy: -63.535 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -856.176864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.176864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.776864 (E_RNA) where: Base-Base interactions energy: -478.474 where: short stacking energy: -206.273 Base-Backbone interact. energy: -0.599 local terms energy: -236.703617 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -61.588 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -798.243555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.243555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.843555 (E_RNA) where: Base-Base interactions energy: -443.241 where: short stacking energy: -180.506 Base-Backbone interact. energy: -0.692 local terms energy: -213.910794 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -769.218106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.218106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.418106 (E_RNA) where: Base-Base interactions energy: -402.874 where: short stacking energy: -160.158 Base-Backbone interact. energy: -1.870 local terms energy: -227.674368 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -46.000 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: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -804.103221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.103221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.903221 (E_RNA) where: Base-Base interactions energy: -460.458 where: short stacking energy: -179.097 Base-Backbone interact. energy: -0.632 local terms energy: -200.813465 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1098.730241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.730241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.730241 (E_RNA) where: Base-Base interactions energy: -643.101 where: short stacking energy: -290.964 Base-Backbone interact. energy: 0.263 local terms energy: -311.892390 where: bonds (distance) C4'-P energy: -55.094 bonds (distance) P-C4' energy: -56.642 flat angles C4'-P-C4' energy: -60.542 flat angles P-C4'-P energy: -46.012 tors. eta vs tors. theta energy: -93.604 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1058.226275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.226275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.226275 (E_RNA) where: Base-Base interactions energy: -615.504 where: short stacking energy: -276.141 Base-Backbone interact. energy: -0.151 local terms energy: -298.571027 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -87.348 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1028.971430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.971430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.971430 (E_RNA) where: Base-Base interactions energy: -588.036 where: short stacking energy: -266.468 Base-Backbone interact. energy: -0.689 local terms energy: -296.246541 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -59.758 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -47.842 tors. eta vs tors. theta energy: -85.543 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -992.956898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.956898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.956898 (E_RNA) where: Base-Base interactions energy: -577.061 where: short stacking energy: -251.257 Base-Backbone interact. energy: -0.876 local terms energy: -271.020176 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -54.678 flat angles C4'-P-C4' energy: -61.661 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -71.871 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -915.811116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.811116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.811116 (E_RNA) where: Base-Base interactions energy: -506.111 where: short stacking energy: -213.708 Base-Backbone interact. energy: -0.338 local terms energy: -265.362578 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -68.224 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -922.838510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.838510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.638510 (E_RNA) where: Base-Base interactions energy: -505.059 where: short stacking energy: -229.509 Base-Backbone interact. energy: 1.857 local terms energy: -277.437137 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -60.073 flat angles P-C4'-P energy: -47.826 tors. eta vs tors. theta energy: -72.755 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -853.189847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.189847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.789847 (E_RNA) where: Base-Base interactions energy: -478.935 where: short stacking energy: -202.321 Base-Backbone interact. energy: 1.352 local terms energy: -235.207569 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -55.867 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -833.746677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.746677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.546677 (E_RNA) where: Base-Base interactions energy: -455.172 where: short stacking energy: -197.582 Base-Backbone interact. energy: -0.898 local terms energy: -244.477056 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -56.111 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: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -780.097120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.097120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.897120 (E_RNA) where: Base-Base interactions energy: -419.211 where: short stacking energy: -171.992 Base-Backbone interact. energy: -1.194 local terms energy: -217.492235 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -708.373616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.373616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.173616 (E_RNA) where: Base-Base interactions energy: -395.137 where: short stacking energy: -156.506 Base-Backbone interact. energy: 0.669 local terms energy: -180.705818 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1086.875845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.875845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.875845 (E_RNA) where: Base-Base interactions energy: -661.931 where: short stacking energy: -282.098 Base-Backbone interact. energy: 0.897 local terms energy: -281.841545 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -64.754 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -84.598 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1046.746111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.746111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.746111 (E_RNA) where: Base-Base interactions energy: -615.222 where: short stacking energy: -271.200 Base-Backbone interact. energy: -0.526 local terms energy: -286.998013 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -60.875 flat angles P-C4'-P energy: -39.895 tors. eta vs tors. theta energy: -78.527 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1027.350972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.350972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.350972 (E_RNA) where: Base-Base interactions energy: -594.478 where: short stacking energy: -279.548 Base-Backbone interact. energy: -1.053 local terms energy: -287.820538 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -61.022 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -89.280 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -979.236460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.236460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.036460 (E_RNA) where: Base-Base interactions energy: -559.427 where: short stacking energy: -234.544 Base-Backbone interact. energy: -2.138 local terms energy: -275.471051 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -73.057 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -922.013075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.013075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.813075 (E_RNA) where: Base-Base interactions energy: -519.689 where: short stacking energy: -205.218 Base-Backbone interact. energy: -0.813 local terms energy: -259.310553 where: bonds (distance) C4'-P energy: -52.102 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -56.489 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -914.904704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.904704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.704704 (E_RNA) where: Base-Base interactions energy: -512.884 where: short stacking energy: -230.368 Base-Backbone interact. energy: 0.474 local terms energy: -260.294599 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -44.056 tors. eta vs tors. theta energy: -69.685 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -863.863946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.863946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.463946 (E_RNA) where: Base-Base interactions energy: -478.553 where: short stacking energy: -203.882 Base-Backbone interact. energy: -0.928 local terms energy: -243.983937 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -60.140 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -56.267 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -799.916773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.916773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.116773 (E_RNA) where: Base-Base interactions energy: -433.585 where: short stacking energy: -188.305 Base-Backbone interact. energy: 2.737 local terms energy: -232.269527 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -47.191 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: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -833.480095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.480095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.480095 (E_RNA) where: Base-Base interactions energy: -467.160 where: short stacking energy: -188.323 Base-Backbone interact. energy: -0.400 local terms energy: -221.919975 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -54.477 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -683.007178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.007178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.607178 (E_RNA) where: Base-Base interactions energy: -371.363 where: short stacking energy: -139.268 Base-Backbone interact. energy: 1.040 local terms energy: -190.283872 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -27.673 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1085.299984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.299984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.099984 (E_RNA) where: Base-Base interactions energy: -633.347 where: short stacking energy: -276.430 Base-Backbone interact. energy: -0.670 local terms energy: -309.083384 where: bonds (distance) C4'-P energy: -58.048 bonds (distance) P-C4' energy: -62.905 flat angles C4'-P-C4' energy: -63.623 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -79.672 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1080.654323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.654323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.454323 (E_RNA) where: Base-Base interactions energy: -629.687 where: short stacking energy: -267.743 Base-Backbone interact. energy: -0.358 local terms energy: -308.408930 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -63.350 flat angles C4'-P-C4' energy: -62.279 flat angles P-C4'-P energy: -48.142 tors. eta vs tors. theta energy: -85.713 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1033.228707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.228707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.828707 (E_RNA) where: Base-Base interactions energy: -589.970 where: short stacking energy: -273.512 Base-Backbone interact. energy: -1.312 local terms energy: -301.546465 where: bonds (distance) C4'-P energy: -58.780 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -91.390 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -994.719388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.719388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.719388 (E_RNA) where: Base-Base interactions energy: -576.946 where: short stacking energy: -242.679 Base-Backbone interact. energy: -1.485 local terms energy: -272.288764 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -70.125 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -944.512183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.512183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.512183 (E_RNA) where: Base-Base interactions energy: -526.242 where: short stacking energy: -233.939 Base-Backbone interact. energy: -0.283 local terms energy: -273.987279 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -75.725 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -914.539554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.539554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.139554 (E_RNA) where: Base-Base interactions energy: -519.442 where: short stacking energy: -221.258 Base-Backbone interact. energy: 0.762 local terms energy: -255.460163 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -68.884 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -858.180840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.180840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.980840 (E_RNA) where: Base-Base interactions energy: -492.710 where: short stacking energy: -215.651 Base-Backbone interact. energy: 1.893 local terms energy: -225.163494 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -59.730 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -814.846525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.846525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.646525 (E_RNA) where: Base-Base interactions energy: -434.147 where: short stacking energy: -170.877 Base-Backbone interact. energy: -2.060 local terms energy: -236.439553 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -59.647 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -779.690415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.690415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.090415 (E_RNA) where: Base-Base interactions energy: -422.565 where: short stacking energy: -163.069 Base-Backbone interact. energy: -2.332 local terms energy: -216.193313 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -704.372960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.372960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.172960 (E_RNA) where: Base-Base interactions energy: -365.776 where: short stacking energy: -148.230 Base-Backbone interact. energy: -0.739 local terms energy: -204.658005 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -25.101 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: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1085.944314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.944314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.544314 (E_RNA) where: Base-Base interactions energy: -633.792 where: short stacking energy: -280.836 Base-Backbone interact. energy: -0.656 local terms energy: -311.096550 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -67.228 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -86.825 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1073.653634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.653634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.053634 (E_RNA) where: Base-Base interactions energy: -635.265 where: short stacking energy: -265.135 Base-Backbone interact. energy: -0.325 local terms energy: -299.463547 where: bonds (distance) C4'-P energy: -57.870 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -67.162 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -80.104 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1031.883690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.883690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.883690 (E_RNA) where: Base-Base interactions energy: -600.839 where: short stacking energy: -261.911 Base-Backbone interact. energy: 0.146 local terms energy: -287.190269 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -61.296 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -82.218 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -961.428368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.428368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.428368 (E_RNA) where: Base-Base interactions energy: -556.532 where: short stacking energy: -215.275 Base-Backbone interact. energy: -2.568 local terms energy: -258.328668 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -60.702 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -60.030 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -945.442353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.442353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.242353 (E_RNA) where: Base-Base interactions energy: -520.819 where: short stacking energy: -247.573 Base-Backbone interact. energy: -0.448 local terms energy: -281.975749 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -63.568 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -81.141 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -893.658571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.658571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.258571 (E_RNA) where: Base-Base interactions energy: -520.335 where: short stacking energy: -221.345 Base-Backbone interact. energy: -0.809 local terms energy: -232.114184 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -61.486 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -856.393375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.393375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.793375 (E_RNA) where: Base-Base interactions energy: -469.008 where: short stacking energy: -208.597 Base-Backbone interact. energy: -1.201 local terms energy: -247.584919 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -58.687 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -57.800 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -853.284612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.284612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.084612 (E_RNA) where: Base-Base interactions energy: -466.481 where: short stacking energy: -195.063 Base-Backbone interact. energy: 1.058 local terms energy: -245.661221 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -54.489 flat angles C4'-P-C4' energy: -61.287 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -59.710 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -773.731881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.731881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.331881 (E_RNA) where: Base-Base interactions energy: -428.944 where: short stacking energy: -176.731 Base-Backbone interact. energy: -0.586 local terms energy: -203.802762 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -688.717924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.717924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.917924 (E_RNA) where: Base-Base interactions energy: -360.978 where: short stacking energy: -146.921 Base-Backbone interact. energy: -1.860 local terms energy: -198.080703 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -37.364 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: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1070.176016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.176016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.176016 (E_RNA) where: Base-Base interactions energy: -627.127 where: short stacking energy: -256.132 Base-Backbone interact. energy: -0.798 local terms energy: -298.250831 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -59.767 flat angles C4'-P-C4' energy: -64.438 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -77.699 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1058.452804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.452804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.252804 (E_RNA) where: Base-Base interactions energy: -619.075 where: short stacking energy: -259.845 Base-Backbone interact. energy: -0.232 local terms energy: -296.946295 where: bonds (distance) C4'-P energy: -58.973 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -63.794 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -79.934 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1033.748299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.748299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.548299 (E_RNA) where: Base-Base interactions energy: -601.385 where: short stacking energy: -268.055 Base-Backbone interact. energy: -2.527 local terms energy: -287.636363 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -65.831 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -73.869 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -979.722637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.722637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.522637 (E_RNA) where: Base-Base interactions energy: -554.999 where: short stacking energy: -241.229 Base-Backbone interact. energy: -0.161 local terms energy: -282.362595 where: bonds (distance) C4'-P energy: -56.990 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -40.423 tors. eta vs tors. theta energy: -69.810 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -935.999327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.999327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.599327 (E_RNA) where: Base-Base interactions energy: -536.395 where: short stacking energy: -246.692 Base-Backbone interact. energy: 0.705 local terms energy: -259.909408 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -62.475 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -75.274 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -897.418402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.418402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.218402 (E_RNA) where: Base-Base interactions energy: -504.256 where: short stacking energy: -218.918 Base-Backbone interact. energy: -0.117 local terms energy: -250.845486 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -76.203 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -837.761830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.761830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.161830 (E_RNA) where: Base-Base interactions energy: -460.920 where: short stacking energy: -200.972 Base-Backbone interact. energy: 1.975 local terms energy: -240.216591 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -812.776774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.776774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.576774 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -186.763 Base-Backbone interact. energy: 2.397 local terms energy: -245.354107 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -792.927883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.927883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.327883 (E_RNA) where: Base-Base interactions energy: -450.696 where: short stacking energy: -186.189 Base-Backbone interact. energy: 0.843 local terms energy: -204.474142 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -739.012470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.012470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.612470 (E_RNA) where: Base-Base interactions energy: -409.223 where: short stacking energy: -182.229 Base-Backbone interact. energy: 1.339 local terms energy: -190.728974 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1086.359934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.359934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.159934 (E_RNA) where: Base-Base interactions energy: -655.093 where: short stacking energy: -271.724 Base-Backbone interact. energy: -0.257 local terms energy: -288.810627 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -57.412 flat angles C4'-P-C4' energy: -59.266 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -83.201 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1058.995859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.995859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.995859 (E_RNA) where: Base-Base interactions energy: -612.587 where: short stacking energy: -262.471 Base-Backbone interact. energy: 0.105 local terms energy: -302.514011 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -60.652 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -77.737 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -997.731903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.731903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.731903 (E_RNA) where: Base-Base interactions energy: -576.841 where: short stacking energy: -229.634 Base-Backbone interact. energy: -1.373 local terms energy: -275.517805 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -62.607 flat angles P-C4'-P energy: -43.510 tors. eta vs tors. theta energy: -62.004 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -984.670168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.670168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.470168 (E_RNA) where: Base-Base interactions energy: -563.236 where: short stacking energy: -239.593 Base-Backbone interact. energy: -1.145 local terms energy: -278.089073 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -60.831 flat angles P-C4'-P energy: -45.013 tors. eta vs tors. theta energy: -67.231 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -943.365162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.365162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.765162 (E_RNA) where: Base-Base interactions energy: -550.247 where: short stacking energy: -255.115 Base-Backbone interact. energy: -1.173 local terms energy: -253.345125 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -55.270 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -81.951 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -896.084410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.084410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.084410 (E_RNA) where: Base-Base interactions energy: -504.008 where: short stacking energy: -217.565 Base-Backbone interact. energy: 0.389 local terms energy: -248.465210 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -62.510 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -818.177120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.177120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.177120 (E_RNA) where: Base-Base interactions energy: -458.806 where: short stacking energy: -193.965 Base-Backbone interact. energy: -0.452 local terms energy: -214.918911 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -809.278980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.278980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.678980 (E_RNA) where: Base-Base interactions energy: -436.168 where: short stacking energy: -184.372 Base-Backbone interact. energy: -1.113 local terms energy: -233.397975 where: bonds (distance) C4'-P energy: -53.927 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -52.847 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -792.737978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.737978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.737978 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -195.560 Base-Backbone interact. energy: 2.225 local terms energy: -236.088142 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -727.026558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.026558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.226558 (E_RNA) where: Base-Base interactions energy: -392.884 where: short stacking energy: -156.151 Base-Backbone interact. energy: 1.958 local terms energy: -199.300599 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1086.398878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.398878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.398878 (E_RNA) where: Base-Base interactions energy: -650.627 where: short stacking energy: -284.674 Base-Backbone interact. energy: -0.657 local terms energy: -291.115679 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -62.934 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -81.200 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1074.528147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.528147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.328147 (E_RNA) where: Base-Base interactions energy: -643.452 where: short stacking energy: -266.953 Base-Backbone interact. energy: -0.737 local terms energy: -288.139495 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -60.440 flat angles C4'-P-C4' energy: -62.561 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -82.899 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1025.742408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.742408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.542408 (E_RNA) where: Base-Base interactions energy: -606.530 where: short stacking energy: -265.685 Base-Backbone interact. energy: -0.644 local terms energy: -276.367992 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -56.473 flat angles C4'-P-C4' energy: -64.855 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -75.557 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1004.831837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.831837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.831837 (E_RNA) where: Base-Base interactions energy: -586.058 where: short stacking energy: -261.176 Base-Backbone interact. energy: 0.597 local terms energy: -275.370059 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -61.934 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -78.337 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -947.449210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.449210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.449210 (E_RNA) where: Base-Base interactions energy: -531.785 where: short stacking energy: -239.007 Base-Backbone interact. energy: 0.191 local terms energy: -271.855093 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -60.516 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -80.167 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -902.093030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.093030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.693030 (E_RNA) where: Base-Base interactions energy: -498.177 where: short stacking energy: -216.702 Base-Backbone interact. energy: -1.370 local terms energy: -262.146279 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -61.890 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -66.447 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -841.098697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.098697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.898697 (E_RNA) where: Base-Base interactions energy: -483.548 where: short stacking energy: -186.342 Base-Backbone interact. energy: -1.827 local terms energy: -213.523992 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -824.598650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.598650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.198650 (E_RNA) where: Base-Base interactions energy: -454.986 where: short stacking energy: -199.000 Base-Backbone interact. energy: -0.889 local terms energy: -228.323861 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -798.989224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.989224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.589224 (E_RNA) where: Base-Base interactions energy: -444.671 where: short stacking energy: -182.702 Base-Backbone interact. energy: -1.042 local terms energy: -212.875810 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -747.861005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.861005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.461005 (E_RNA) where: Base-Base interactions energy: -404.573 where: short stacking energy: -157.876 Base-Backbone interact. energy: -1.851 local terms energy: -210.036926 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1111.320211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.320211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.120211 (E_RNA) where: Base-Base interactions energy: -662.383 where: short stacking energy: -281.090 Base-Backbone interact. energy: 0.081 local terms energy: -306.818282 where: bonds (distance) C4'-P energy: -59.027 bonds (distance) P-C4' energy: -59.665 flat angles C4'-P-C4' energy: -61.861 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -85.744 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1060.786725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.786725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.386725 (E_RNA) where: Base-Base interactions energy: -614.815 where: short stacking energy: -257.281 Base-Backbone interact. energy: -0.016 local terms energy: -305.554954 where: bonds (distance) C4'-P energy: -55.941 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -71.566 flat angles P-C4'-P energy: -46.922 tors. eta vs tors. theta energy: -84.047 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1032.263535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.263535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.063535 (E_RNA) where: Base-Base interactions energy: -609.985 where: short stacking energy: -248.783 Base-Backbone interact. energy: -0.994 local terms energy: -279.084091 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -74.674 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1007.713426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.713426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.513426 (E_RNA) where: Base-Base interactions energy: -573.119 where: short stacking energy: -261.119 Base-Backbone interact. energy: -0.414 local terms energy: -291.980779 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -62.969 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -80.646 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -948.603953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.603953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.603953 (E_RNA) where: Base-Base interactions energy: -530.477 where: short stacking energy: -243.179 Base-Backbone interact. energy: 0.590 local terms energy: -274.716979 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -62.071 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -74.841 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -900.111265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.111265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.711265 (E_RNA) where: Base-Base interactions energy: -504.565 where: short stacking energy: -203.992 Base-Backbone interact. energy: -1.528 local terms energy: -253.618255 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -66.292 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -834.693273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.693273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.693273 (E_RNA) where: Base-Base interactions energy: -481.062 where: short stacking energy: -199.547 Base-Backbone interact. energy: 0.800 local terms energy: -210.430885 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -812.393354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.393354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.993354 (E_RNA) where: Base-Base interactions energy: -434.097 where: short stacking energy: -180.280 Base-Backbone interact. energy: -0.173 local terms energy: -237.723769 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -55.007 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -794.115728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.115728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.915728 (E_RNA) where: Base-Base interactions energy: -440.541 where: short stacking energy: -190.728 Base-Backbone interact. energy: 3.321 local terms energy: -214.695058 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -742.901761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.901761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.701761 (E_RNA) where: Base-Base interactions energy: -405.160 where: short stacking energy: -156.765 Base-Backbone interact. energy: 2.484 local terms energy: -198.025551 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1078.920205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.920205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.920205 (E_RNA) where: Base-Base interactions energy: -644.621 where: short stacking energy: -282.345 Base-Backbone interact. energy: 0.625 local terms energy: -290.924881 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -60.911 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -85.187 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1058.472035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.472035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.472035 (E_RNA) where: Base-Base interactions energy: -618.994 where: short stacking energy: -241.515 Base-Backbone interact. energy: -1.054 local terms energy: -294.423974 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -62.994 flat angles P-C4'-P energy: -44.059 tors. eta vs tors. theta energy: -73.771 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1033.913709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.913709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.513709 (E_RNA) where: Base-Base interactions energy: -608.306 where: short stacking energy: -272.217 Base-Backbone interact. energy: -1.802 local terms energy: -283.405863 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -55.153 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -39.991 tors. eta vs tors. theta energy: -80.811 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1004.538848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.538848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.338848 (E_RNA) where: Base-Base interactions energy: -570.964 where: short stacking energy: -260.923 Base-Backbone interact. energy: -0.345 local terms energy: -291.029807 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -61.595 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -81.017 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -929.292585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.292585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.892585 (E_RNA) where: Base-Base interactions energy: -526.686 where: short stacking energy: -224.674 Base-Backbone interact. energy: -1.571 local terms energy: -260.635504 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -75.668 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -894.878294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.878294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.478294 (E_RNA) where: Base-Base interactions energy: -481.825 where: short stacking energy: -214.297 Base-Backbone interact. energy: -0.909 local terms energy: -271.744050 where: bonds (distance) C4'-P energy: -52.733 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -69.835 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -853.875815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.875815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.675815 (E_RNA) where: Base-Base interactions energy: -463.146 where: short stacking energy: -194.832 Base-Backbone interact. energy: -0.597 local terms energy: -247.932065 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -60.433 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -808.883154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.883154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.283154 (E_RNA) where: Base-Base interactions energy: -447.467 where: short stacking energy: -191.746 Base-Backbone interact. energy: 1.031 local terms energy: -223.846794 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -775.123049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.123049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.323049 (E_RNA) where: Base-Base interactions energy: -432.810 where: short stacking energy: -184.496 Base-Backbone interact. energy: 2.104 local terms energy: -207.617211 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -46.274 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: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -796.079968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.079968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.279968 (E_RNA) where: Base-Base interactions energy: -445.809 where: short stacking energy: -185.076 Base-Backbone interact. energy: 3.516 local terms energy: -216.987053 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -44.634 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: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1081.825992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.825992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.825992 (E_RNA) where: Base-Base interactions energy: -640.039 where: short stacking energy: -287.950 Base-Backbone interact. energy: 0.783 local terms energy: -298.569555 where: bonds (distance) C4'-P energy: -55.342 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -89.831 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1051.697345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.697345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.497345 (E_RNA) where: Base-Base interactions energy: -619.774 where: short stacking energy: -257.617 Base-Backbone interact. energy: 3.165 local terms energy: -292.888852 where: bonds (distance) C4'-P energy: -58.563 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -65.262 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -74.573 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1032.907603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.907603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.907603 (E_RNA) where: Base-Base interactions energy: -614.791 where: short stacking energy: -259.979 Base-Backbone interact. energy: -0.865 local terms energy: -273.251833 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -69.368 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1000.096455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.096455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.696455 (E_RNA) where: Base-Base interactions energy: -569.800 where: short stacking energy: -263.862 Base-Backbone interact. energy: -1.277 local terms energy: -288.619717 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -61.444 flat angles C4'-P-C4' energy: -64.252 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -79.944 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -963.349790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.349790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.349790 (E_RNA) where: Base-Base interactions energy: -546.156 where: short stacking energy: -234.939 Base-Backbone interact. energy: -0.906 local terms energy: -272.287490 where: bonds (distance) C4'-P energy: -57.663 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -74.480 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -923.541885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.541885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.941885 (E_RNA) where: Base-Base interactions energy: -514.710 where: short stacking energy: -219.636 Base-Backbone interact. energy: 0.357 local terms energy: -270.589434 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -64.282 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -72.154 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -838.383876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.383876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.983876 (E_RNA) where: Base-Base interactions energy: -485.756 where: short stacking energy: -224.705 Base-Backbone interact. energy: -0.352 local terms energy: -211.876377 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -55.166 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -813.464876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.464876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.264876 (E_RNA) where: Base-Base interactions energy: -432.780 where: short stacking energy: -198.279 Base-Backbone interact. energy: -0.310 local terms energy: -238.174412 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -64.903 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -767.332972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.332972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.332972 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.287 local terms energy: -201.030818 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -43.346 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: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -736.544432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.544432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.344432 (E_RNA) where: Base-Base interactions energy: -413.661 where: short stacking energy: -165.001 Base-Backbone interact. energy: 0.993 local terms energy: -181.676360 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1089.506903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.506903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.106903 (E_RNA) where: Base-Base interactions energy: -645.388 where: short stacking energy: -269.978 Base-Backbone interact. energy: -0.730 local terms energy: -302.989110 where: bonds (distance) C4'-P energy: -59.049 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -65.487 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -83.608 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1044.410767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.410767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.410767 (E_RNA) where: Base-Base interactions energy: -601.022 where: short stacking energy: -277.852 Base-Backbone interact. energy: -0.476 local terms energy: -298.912338 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -62.470 flat angles C4'-P-C4' energy: -63.262 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -82.631 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1032.103423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.103423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.703423 (E_RNA) where: Base-Base interactions energy: -594.466 where: short stacking energy: -266.351 Base-Backbone interact. energy: -0.018 local terms energy: -297.219426 where: bonds (distance) C4'-P energy: -60.974 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -68.508 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -75.657 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1013.067646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.067646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.667646 (E_RNA) where: Base-Base interactions energy: -587.166 where: short stacking energy: -262.932 Base-Backbone interact. energy: -0.266 local terms energy: -285.235279 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -84.859 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -926.214695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.214695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.214695 (E_RNA) where: Base-Base interactions energy: -518.093 where: short stacking energy: -228.742 Base-Backbone interact. energy: 0.952 local terms energy: -265.074403 where: bonds (distance) C4'-P energy: -60.442 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -64.667 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -932.326179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.326179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.726179 (E_RNA) where: Base-Base interactions energy: -547.534 where: short stacking energy: -251.357 Base-Backbone interact. energy: -0.322 local terms energy: -245.870035 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -70.888 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -849.077563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.077563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.477563 (E_RNA) where: Base-Base interactions energy: -472.842 where: short stacking energy: -201.292 Base-Backbone interact. energy: -0.456 local terms energy: -237.179446 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -810.493498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.493498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.293498 (E_RNA) where: Base-Base interactions energy: -437.661 where: short stacking energy: -175.981 Base-Backbone interact. energy: -0.892 local terms energy: -229.740578 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -769.337353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.337353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.137353 (E_RNA) where: Base-Base interactions energy: -413.799 where: short stacking energy: -158.709 Base-Backbone interact. energy: 0.415 local terms energy: -213.753592 where: bonds (distance) C4'-P energy: -54.584 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -758.266202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.266202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.066202 (E_RNA) where: Base-Base interactions energy: -415.585 where: short stacking energy: -167.890 Base-Backbone interact. energy: 0.182 local terms energy: -200.663318 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1080.712651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.712651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.712651 (E_RNA) where: Base-Base interactions energy: -627.016 where: short stacking energy: -256.464 Base-Backbone interact. energy: -1.011 local terms energy: -308.686046 where: bonds (distance) C4'-P energy: -63.259 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -65.881 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -80.938 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1059.474419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.474419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.274419 (E_RNA) where: Base-Base interactions energy: -624.112 where: short stacking energy: -268.405 Base-Backbone interact. energy: -1.059 local terms energy: -292.103449 where: bonds (distance) C4'-P energy: -55.496 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -58.236 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -83.920 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1025.543982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.543982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.543982 (E_RNA) where: Base-Base interactions energy: -591.774 where: short stacking energy: -246.924 Base-Backbone interact. energy: -0.709 local terms energy: -289.061177 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -62.628 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -74.817 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -993.856852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.856852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.656852 (E_RNA) where: Base-Base interactions energy: -563.892 where: short stacking energy: -256.338 Base-Backbone interact. energy: -0.258 local terms energy: -287.506930 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -58.884 flat angles C4'-P-C4' energy: -61.127 flat angles P-C4'-P energy: -41.367 tors. eta vs tors. theta energy: -77.400 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -943.146556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.146556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.346556 (E_RNA) where: Base-Base interactions energy: -544.014 where: short stacking energy: -239.663 Base-Backbone interact. energy: 0.528 local terms energy: -262.860731 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -47.454 tors. eta vs tors. theta energy: -71.544 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -929.396535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.396535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.996535 (E_RNA) where: Base-Base interactions energy: -542.407 where: short stacking energy: -242.504 Base-Backbone interact. energy: -0.631 local terms energy: -245.958503 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -72.965 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -833.318731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.318731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.318731 (E_RNA) where: Base-Base interactions energy: -472.163 where: short stacking energy: -204.345 Base-Backbone interact. energy: 1.068 local terms energy: -218.224613 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -53.671 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -61.179 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -829.678002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.678002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.478002 (E_RNA) where: Base-Base interactions energy: -451.139 where: short stacking energy: -185.799 Base-Backbone interact. energy: 3.066 local terms energy: -239.404558 where: bonds (distance) C4'-P energy: -56.286 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -57.810 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -773.939860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.939860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.539860 (E_RNA) where: Base-Base interactions energy: -414.816 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.488 local terms energy: -218.235978 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -776.110037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.110037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.510037 (E_RNA) where: Base-Base interactions energy: -403.727 where: short stacking energy: -171.387 Base-Backbone interact. energy: -1.911 local terms energy: -231.871778 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -61.344 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1078.706927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.706927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.506927 (E_RNA) where: Base-Base interactions energy: -649.360 where: short stacking energy: -264.794 Base-Backbone interact. energy: -0.946 local terms energy: -286.200838 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -62.324 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -79.285 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1072.256160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.256160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.256160 (E_RNA) where: Base-Base interactions energy: -623.358 where: short stacking energy: -269.757 Base-Backbone interact. energy: -0.316 local terms energy: -304.582265 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -62.056 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -89.162 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1035.713367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.713367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.713367 (E_RNA) where: Base-Base interactions energy: -598.997 where: short stacking energy: -254.612 Base-Backbone interact. energy: 0.032 local terms energy: -292.747787 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -58.727 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -84.664 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -976.333788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.333788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.133788 (E_RNA) where: Base-Base interactions energy: -545.844 where: short stacking energy: -249.312 Base-Backbone interact. energy: -0.133 local terms energy: -288.156498 where: bonds (distance) C4'-P energy: -59.407 bonds (distance) P-C4' energy: -56.161 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -81.963 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -948.999932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.999932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.999932 (E_RNA) where: Base-Base interactions energy: -553.190 where: short stacking energy: -248.590 Base-Backbone interact. energy: -0.496 local terms energy: -251.314792 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -68.139 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -914.935836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.935836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.935836 (E_RNA) where: Base-Base interactions energy: -504.292 where: short stacking energy: -211.177 Base-Backbone interact. energy: -1.234 local terms energy: -265.409675 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -65.141 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -825.754842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.754842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.354842 (E_RNA) where: Base-Base interactions energy: -448.893 where: short stacking energy: -194.534 Base-Backbone interact. energy: 0.442 local terms energy: -236.903686 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -833.617086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.617086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.417086 (E_RNA) where: Base-Base interactions energy: -475.587 where: short stacking energy: -187.720 Base-Backbone interact. energy: 0.045 local terms energy: -215.875291 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -756.107251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.107251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.507251 (E_RNA) where: Base-Base interactions energy: -418.601 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.971 local terms energy: -197.935866 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -762.915941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.915941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.315941 (E_RNA) where: Base-Base interactions energy: -418.358 where: short stacking energy: -172.788 Base-Backbone interact. energy: -0.902 local terms energy: -205.055511 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1098.590025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.590025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.390025 (E_RNA) where: Base-Base interactions energy: -651.093 where: short stacking energy: -270.211 Base-Backbone interact. energy: -0.385 local terms energy: -304.911741 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -64.233 flat angles C4'-P-C4' energy: -61.518 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -86.318 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1077.483628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.483628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.483628 (E_RNA) where: Base-Base interactions energy: -630.465 where: short stacking energy: -278.780 Base-Backbone interact. energy: -0.905 local terms energy: -302.113580 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -64.931 flat angles P-C4'-P energy: -48.662 tors. eta vs tors. theta energy: -83.722 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1022.634067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.634067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.234067 (E_RNA) where: Base-Base interactions energy: -586.807 where: short stacking energy: -273.620 Base-Backbone interact. energy: -0.213 local terms energy: -295.213914 where: bonds (distance) C4'-P energy: -55.963 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -64.518 flat angles P-C4'-P energy: -42.133 tors. eta vs tors. theta energy: -81.619 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -984.324189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.324189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.124189 (E_RNA) where: Base-Base interactions energy: -555.722 where: short stacking energy: -243.921 Base-Backbone interact. energy: -0.108 local terms energy: -286.294650 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -62.247 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -78.398 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -968.473650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.473650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.273650 (E_RNA) where: Base-Base interactions energy: -546.562 where: short stacking energy: -231.688 Base-Backbone interact. energy: -1.069 local terms energy: -278.643312 where: bonds (distance) C4'-P energy: -56.104 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -61.257 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -68.575 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -892.120705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.120705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.920705 (E_RNA) where: Base-Base interactions energy: -513.073 where: short stacking energy: -214.736 Base-Backbone interact. energy: 0.317 local terms energy: -237.164444 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -62.442 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -61.260 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -845.474486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.474486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.074486 (E_RNA) where: Base-Base interactions energy: -472.425 where: short stacking energy: -191.980 Base-Backbone interact. energy: 0.904 local terms energy: -233.553199 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -57.960 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -837.339146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.339146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.139146 (E_RNA) where: Base-Base interactions energy: -467.354 where: short stacking energy: -186.688 Base-Backbone interact. energy: -1.209 local terms energy: -226.575977 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -823.235298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.235298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.635298 (E_RNA) where: Base-Base interactions energy: -448.588 where: short stacking energy: -181.523 Base-Backbone interact. energy: 0.635 local terms energy: -236.681664 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -772.983458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.983458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.583458 (E_RNA) where: Base-Base interactions energy: -430.079 where: short stacking energy: -168.878 Base-Backbone interact. energy: 2.442 local terms energy: -204.946545 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1090.870910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.870910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.870910 (E_RNA) where: Base-Base interactions energy: -657.913 where: short stacking energy: -276.164 Base-Backbone interact. energy: -0.916 local terms energy: -288.041735 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -57.027 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -79.630 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1060.807214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.807214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.607214 (E_RNA) where: Base-Base interactions energy: -639.000 where: short stacking energy: -267.895 Base-Backbone interact. energy: 1.782 local terms energy: -281.389184 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -79.216 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1001.730295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.730295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.530295 (E_RNA) where: Base-Base interactions energy: -563.318 where: short stacking energy: -263.098 Base-Backbone interact. energy: -0.623 local terms energy: -295.589306 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -57.683 flat angles C4'-P-C4' energy: -66.374 flat angles P-C4'-P energy: -47.637 tors. eta vs tors. theta energy: -75.874 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -971.908838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.908838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.508838 (E_RNA) where: Base-Base interactions energy: -552.829 where: short stacking energy: -264.487 Base-Backbone interact. energy: -0.378 local terms energy: -278.302207 where: bonds (distance) C4'-P energy: -51.788 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -83.030 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -943.093207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.093207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.093207 (E_RNA) where: Base-Base interactions energy: -538.712 where: short stacking energy: -224.596 Base-Backbone interact. energy: -0.505 local terms energy: -259.875891 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -63.257 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -893.599281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.599281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.599281 (E_RNA) where: Base-Base interactions energy: -492.485 where: short stacking energy: -221.503 Base-Backbone interact. energy: -0.452 local terms energy: -256.662002 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -63.389 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -846.052804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.052804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.052804 (E_RNA) where: Base-Base interactions energy: -475.251 where: short stacking energy: -197.287 Base-Backbone interact. energy: 1.331 local terms energy: -228.132914 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -59.964 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -835.742109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.742109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.342109 (E_RNA) where: Base-Base interactions energy: -463.249 where: short stacking energy: -191.397 Base-Backbone interact. energy: 1.645 local terms energy: -233.737875 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -54.778 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -777.662143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.662143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.862143 (E_RNA) where: Base-Base interactions energy: -412.873 where: short stacking energy: -191.782 Base-Backbone interact. energy: 0.237 local terms energy: -228.225527 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -60.895 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -44.356 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: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -755.555494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.555494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.155494 (E_RNA) where: Base-Base interactions energy: -411.208 where: short stacking energy: -162.358 Base-Backbone interact. energy: 0.606 local terms energy: -204.553787 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1098.252625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.252625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.252625 (E_RNA) where: Base-Base interactions energy: -646.888 where: short stacking energy: -283.800 Base-Backbone interact. energy: 0.994 local terms energy: -308.358172 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -64.189 flat angles C4'-P-C4' energy: -60.355 flat angles P-C4'-P energy: -44.695 tors. eta vs tors. theta energy: -84.862 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1075.850991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.850991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.850991 (E_RNA) where: Base-Base interactions energy: -649.029 where: short stacking energy: -260.701 Base-Backbone interact. energy: -0.334 local terms energy: -282.488531 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -52.200 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -87.869 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -993.694804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.694804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.294804 (E_RNA) where: Base-Base interactions energy: -555.584 where: short stacking energy: -262.381 Base-Backbone interact. energy: -1.000 local terms energy: -296.710011 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -62.536 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -80.601 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -978.674518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.674518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.674518 (E_RNA) where: Base-Base interactions energy: -556.479 where: short stacking energy: -231.945 Base-Backbone interact. energy: -0.233 local terms energy: -277.962420 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -78.919 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -963.549866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.549866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.549866 (E_RNA) where: Base-Base interactions energy: -526.655 where: short stacking energy: -240.351 Base-Backbone interact. energy: 0.001 local terms energy: -292.895998 where: bonds (distance) C4'-P energy: -61.176 bonds (distance) P-C4' energy: -53.310 flat angles C4'-P-C4' energy: -66.462 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -74.714 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -900.039738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.039738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.439738 (E_RNA) where: Base-Base interactions energy: -503.901 where: short stacking energy: -231.883 Base-Backbone interact. energy: -0.665 local terms energy: -256.873586 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -76.876 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -852.318775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.318775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.118775 (E_RNA) where: Base-Base interactions energy: -465.849 where: short stacking energy: -194.132 Base-Backbone interact. energy: -0.440 local terms energy: -243.830268 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -798.412852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.412852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.212852 (E_RNA) where: Base-Base interactions energy: -415.820 where: short stacking energy: -167.737 Base-Backbone interact. energy: 1.162 local terms energy: -241.554467 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -819.618072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.618072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.818072 (E_RNA) where: Base-Base interactions energy: -447.907 where: short stacking energy: -203.573 Base-Backbone interact. energy: -1.484 local terms energy: -233.427361 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -60.263 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -809.050897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.050897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.450897 (E_RNA) where: Base-Base interactions energy: -456.139 where: short stacking energy: -182.673 Base-Backbone interact. energy: -2.159 local terms energy: -212.153113 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1097.497087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.497087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.297087 (E_RNA) where: Base-Base interactions energy: -643.787 where: short stacking energy: -278.192 Base-Backbone interact. energy: -2.729 local terms energy: -308.780661 where: bonds (distance) C4'-P energy: -61.057 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -47.896 tors. eta vs tors. theta energy: -83.295 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1061.475347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.475347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.275347 (E_RNA) where: Base-Base interactions energy: -612.893 where: short stacking energy: -259.150 Base-Backbone interact. energy: -1.754 local terms energy: -304.627922 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -59.809 flat angles C4'-P-C4' energy: -60.323 flat angles P-C4'-P energy: -46.691 tors. eta vs tors. theta energy: -84.126 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -994.545171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.545171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.145171 (E_RNA) where: Base-Base interactions energy: -567.984 where: short stacking energy: -257.349 Base-Backbone interact. energy: -0.431 local terms energy: -285.730422 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -56.660 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -77.447 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -996.117351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.117351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.117351 (E_RNA) where: Base-Base interactions energy: -565.313 where: short stacking energy: -260.288 Base-Backbone interact. energy: -0.105 local terms energy: -286.699975 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -66.466 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -76.224 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -954.471247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.471247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.071247 (E_RNA) where: Base-Base interactions energy: -544.533 where: short stacking energy: -236.457 Base-Backbone interact. energy: -0.793 local terms energy: -268.745050 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -71.163 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -897.540692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.540692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.940692 (E_RNA) where: Base-Base interactions energy: -508.302 where: short stacking energy: -226.331 Base-Backbone interact. energy: -1.086 local terms energy: -249.552755 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -62.600 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -68.212 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -857.013666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.013666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.013666 (E_RNA) where: Base-Base interactions energy: -472.462 where: short stacking energy: -182.177 Base-Backbone interact. energy: -0.204 local terms energy: -240.347733 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -789.946657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.946657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.546657 (E_RNA) where: Base-Base interactions energy: -441.919 where: short stacking energy: -169.248 Base-Backbone interact. energy: 0.231 local terms energy: -207.858581 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -57.038 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -771.247347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.247347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.447347 (E_RNA) where: Base-Base interactions energy: -431.332 where: short stacking energy: -164.927 Base-Backbone interact. energy: -1.437 local terms energy: -201.677780 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -36.695 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: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -767.386888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.386888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.986888 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.412 local terms energy: -204.282669 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1086.750717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.750717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.550717 (E_RNA) where: Base-Base interactions energy: -638.112 where: short stacking energy: -279.492 Base-Backbone interact. energy: -0.987 local terms energy: -305.451891 where: bonds (distance) C4'-P energy: -59.081 bonds (distance) P-C4' energy: -54.713 flat angles C4'-P-C4' energy: -63.301 flat angles P-C4'-P energy: -44.462 tors. eta vs tors. theta energy: -83.894 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1065.366843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.366843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.166843 (E_RNA) where: Base-Base interactions energy: -627.121 where: short stacking energy: -282.360 Base-Backbone interact. energy: -1.063 local terms energy: -294.982109 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -57.787 flat angles P-C4'-P energy: -48.808 tors. eta vs tors. theta energy: -92.476 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -989.642758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.642758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.442758 (E_RNA) where: Base-Base interactions energy: -572.865 where: short stacking energy: -244.466 Base-Backbone interact. energy: 1.584 local terms energy: -276.161424 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -63.427 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -68.239 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -996.843967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.843967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.643967 (E_RNA) where: Base-Base interactions energy: -579.460 where: short stacking energy: -255.794 Base-Backbone interact. energy: 0.131 local terms energy: -275.315285 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -39.548 tors. eta vs tors. theta energy: -73.426 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -948.352383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.352383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.152383 (E_RNA) where: Base-Base interactions energy: -539.043 where: short stacking energy: -222.846 Base-Backbone interact. energy: -0.962 local terms energy: -266.146921 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -62.218 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -67.837 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -880.200477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.200477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.800477 (E_RNA) where: Base-Base interactions energy: -480.617 where: short stacking energy: -209.480 Base-Backbone interact. energy: -0.525 local terms energy: -258.658042 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -57.409 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -850.745288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.745288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.745288 (E_RNA) where: Base-Base interactions energy: -459.608 where: short stacking energy: -203.598 Base-Backbone interact. energy: -0.717 local terms energy: -246.419681 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -62.678 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -826.132086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.132086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.532086 (E_RNA) where: Base-Base interactions energy: -464.398 where: short stacking energy: -188.102 Base-Backbone interact. energy: -1.166 local terms energy: -221.967743 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -752.894918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.894918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.494918 (E_RNA) where: Base-Base interactions energy: -418.175 where: short stacking energy: -159.330 Base-Backbone interact. energy: -1.343 local terms energy: -192.976275 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -751.410045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.410045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.210045 (E_RNA) where: Base-Base interactions energy: -402.977 where: short stacking energy: -163.849 Base-Backbone interact. energy: 1.970 local terms energy: -208.203651 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1111.634956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.634956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.234956 (E_RNA) where: Base-Base interactions energy: -663.568 where: short stacking energy: -266.471 Base-Backbone interact. energy: -1.451 local terms energy: -306.216704 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -62.915 flat angles C4'-P-C4' energy: -62.788 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -83.479 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1068.995862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.995862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.995862 (E_RNA) where: Base-Base interactions energy: -617.037 where: short stacking energy: -280.209 Base-Backbone interact. energy: -0.379 local terms energy: -307.579118 where: bonds (distance) C4'-P energy: -55.491 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -62.127 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -89.839 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1037.541749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.541749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.541749 (E_RNA) where: Base-Base interactions energy: -613.537 where: short stacking energy: -251.219 Base-Backbone interact. energy: -1.998 local terms energy: -278.006671 where: bonds (distance) C4'-P energy: -55.646 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -71.632 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -966.096690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.096690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.096690 (E_RNA) where: Base-Base interactions energy: -545.894 where: short stacking energy: -262.654 Base-Backbone interact. energy: -0.747 local terms energy: -275.455049 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -58.776 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -77.521 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -956.650456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.650456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.450456 (E_RNA) where: Base-Base interactions energy: -543.897 where: short stacking energy: -225.533 Base-Backbone interact. energy: -0.264 local terms energy: -270.288955 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -58.744 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -77.559 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -891.341632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.341632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.341632 (E_RNA) where: Base-Base interactions energy: -476.803 where: short stacking energy: -207.023 Base-Backbone interact. energy: -1.078 local terms energy: -269.460644 where: bonds (distance) C4'-P energy: -57.745 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -69.723 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -828.307262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.307262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.307262 (E_RNA) where: Base-Base interactions energy: -456.021 where: short stacking energy: -202.156 Base-Backbone interact. energy: -1.363 local terms energy: -226.923047 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -820.987667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.987667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.987667 (E_RNA) where: Base-Base interactions energy: -459.955 where: short stacking energy: -201.303 Base-Backbone interact. energy: -0.670 local terms energy: -216.363353 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -54.555 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -791.382390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.382390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.182390 (E_RNA) where: Base-Base interactions energy: -442.366 where: short stacking energy: -196.968 Base-Backbone interact. energy: 0.493 local terms energy: -207.309207 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -759.224733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.224733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.224733 (E_RNA) where: Base-Base interactions energy: -431.596 where: short stacking energy: -160.956 Base-Backbone interact. energy: 7.335 local terms energy: -190.963749 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1091.521453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.521453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.321453 (E_RNA) where: Base-Base interactions energy: -651.997 where: short stacking energy: -270.799 Base-Backbone interact. energy: -0.556 local terms energy: -296.768611 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -67.271 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -81.007 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1057.516866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.516866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.316866 (E_RNA) where: Base-Base interactions energy: -607.556 where: short stacking energy: -262.370 Base-Backbone interact. energy: -0.453 local terms energy: -307.307756 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -69.134 flat angles P-C4'-P energy: -46.867 tors. eta vs tors. theta energy: -86.292 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1045.029114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.029114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.829114 (E_RNA) where: Base-Base interactions energy: -614.387 where: short stacking energy: -251.000 Base-Backbone interact. energy: -0.594 local terms energy: -287.847844 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -64.220 flat angles P-C4'-P energy: -45.334 tors. eta vs tors. theta energy: -73.788 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -989.608319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.608319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.408319 (E_RNA) where: Base-Base interactions energy: -562.860 where: short stacking energy: -255.529 Base-Backbone interact. energy: -0.201 local terms energy: -284.347538 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -83.656 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -975.648430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.648430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.048430 (E_RNA) where: Base-Base interactions energy: -569.472 where: short stacking energy: -240.929 Base-Backbone interact. energy: -1.052 local terms energy: -266.524169 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -78.880 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -876.846799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.846799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.446799 (E_RNA) where: Base-Base interactions energy: -503.660 where: short stacking energy: -207.084 Base-Backbone interact. energy: 0.243 local terms energy: -233.030098 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -53.326 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -836.121989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.121989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.921989 (E_RNA) where: Base-Base interactions energy: -478.194 where: short stacking energy: -188.707 Base-Backbone interact. energy: -1.132 local terms energy: -214.595827 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -53.876 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -845.917904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.917904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.717904 (E_RNA) where: Base-Base interactions energy: -474.977 where: short stacking energy: -215.340 Base-Backbone interact. energy: -0.077 local terms energy: -228.663871 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -61.538 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -767.512909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.512909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.112909 (E_RNA) where: Base-Base interactions energy: -396.389 where: short stacking energy: -180.324 Base-Backbone interact. energy: 5.436 local terms energy: -236.159975 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -754.975766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.975766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.575766 (E_RNA) where: Base-Base interactions energy: -404.325 where: short stacking energy: -162.991 Base-Backbone interact. energy: 0.435 local terms energy: -210.685148 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1103.291882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.291882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.091882 (E_RNA) where: Base-Base interactions energy: -649.490 where: short stacking energy: -281.039 Base-Backbone interact. energy: -1.463 local terms energy: -310.138011 where: bonds (distance) C4'-P energy: -59.807 bonds (distance) P-C4' energy: -56.723 flat angles C4'-P-C4' energy: -61.593 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -92.500 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1063.079309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.079309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.079309 (E_RNA) where: Base-Base interactions energy: -625.084 where: short stacking energy: -265.654 Base-Backbone interact. energy: -1.379 local terms energy: -292.616394 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -47.343 tors. eta vs tors. theta energy: -85.624 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1042.790820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.790820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.390820 (E_RNA) where: Base-Base interactions energy: -607.084 where: short stacking energy: -271.487 Base-Backbone interact. energy: -0.254 local terms energy: -295.051973 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -67.489 flat angles P-C4'-P energy: -44.913 tors. eta vs tors. theta energy: -79.012 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -979.046825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.046825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.646825 (E_RNA) where: Base-Base interactions energy: -556.370 where: short stacking energy: -250.346 Base-Backbone interact. energy: -0.309 local terms energy: -281.968047 where: bonds (distance) C4'-P energy: -60.307 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -73.793 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -999.113960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.113960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.713960 (E_RNA) where: Base-Base interactions energy: -572.147 where: short stacking energy: -257.167 Base-Backbone interact. energy: -0.294 local terms energy: -286.272368 where: bonds (distance) C4'-P energy: -56.496 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -61.226 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -81.769 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -895.592252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.592252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.192252 (E_RNA) where: Base-Base interactions energy: -501.945 where: short stacking energy: -207.888 Base-Backbone interact. energy: -0.278 local terms energy: -252.969941 where: bonds (distance) C4'-P energy: -56.597 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -56.803 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -878.128343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.128343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.728343 (E_RNA) where: Base-Base interactions energy: -505.960 where: short stacking energy: -216.747 Base-Backbone interact. energy: -0.092 local terms energy: -231.677190 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -62.398 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -806.953644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.953644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.353644 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -184.250 Base-Backbone interact. energy: -1.113 local terms energy: -236.461348 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -792.847877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.847877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.647877 (E_RNA) where: Base-Base interactions energy: -436.407 where: short stacking energy: -198.916 Base-Backbone interact. energy: 2.782 local terms energy: -217.023337 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -768.228290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.228290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.828290 (E_RNA) where: Base-Base interactions energy: -420.431 where: short stacking energy: -167.595 Base-Backbone interact. energy: 1.486 local terms energy: -208.884095 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1108.267890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.267890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.067890 (E_RNA) where: Base-Base interactions energy: -663.956 where: short stacking energy: -285.464 Base-Backbone interact. energy: -1.474 local terms energy: -300.637852 where: bonds (distance) C4'-P energy: -56.927 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -65.323 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -85.154 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1060.696844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.696844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.496844 (E_RNA) where: Base-Base interactions energy: -617.469 where: short stacking energy: -289.378 Base-Backbone interact. energy: -0.031 local terms energy: -300.996897 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -53.572 tors. eta vs tors. theta energy: -86.649 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1029.494117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.494117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.494117 (E_RNA) where: Base-Base interactions energy: -595.928 where: short stacking energy: -260.756 Base-Backbone interact. energy: 0.716 local terms energy: -290.281526 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -47.345 tors. eta vs tors. theta energy: -83.802 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -968.536233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.536233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.536233 (E_RNA) where: Base-Base interactions energy: -546.010 where: short stacking energy: -252.439 Base-Backbone interact. energy: -1.174 local terms energy: -277.352850 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -86.000 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -975.182059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.182059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.182059 (E_RNA) where: Base-Base interactions energy: -561.752 where: short stacking energy: -255.114 Base-Backbone interact. energy: -0.903 local terms energy: -268.526837 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -59.390 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -69.560 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -904.508980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.508980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.108980 (E_RNA) where: Base-Base interactions energy: -522.142 where: short stacking energy: -233.516 Base-Backbone interact. energy: -2.020 local terms energy: -239.947010 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -68.203 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -850.188417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.188417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.788417 (E_RNA) where: Base-Base interactions energy: -464.045 where: short stacking energy: -200.822 Base-Backbone interact. energy: -0.088 local terms energy: -245.655330 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -815.714327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.714327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.514327 (E_RNA) where: Base-Base interactions energy: -447.714 where: short stacking energy: -192.771 Base-Backbone interact. energy: 0.650 local terms energy: -226.450627 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -801.462745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.462745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.062745 (E_RNA) where: Base-Base interactions energy: -447.749 where: short stacking energy: -172.479 Base-Backbone interact. energy: -1.482 local terms energy: -211.832465 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -767.514070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.514070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.914070 (E_RNA) where: Base-Base interactions energy: -437.104 where: short stacking energy: -187.737 Base-Backbone interact. energy: 1.365 local terms energy: -193.175384 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1111.368332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.368332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.368332 (E_RNA) where: Base-Base interactions energy: -662.102 where: short stacking energy: -274.188 Base-Backbone interact. energy: 0.029 local terms energy: -305.296279 where: bonds (distance) C4'-P energy: -58.430 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -61.429 flat angles P-C4'-P energy: -50.939 tors. eta vs tors. theta energy: -81.082 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1057.944720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.944720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.544720 (E_RNA) where: Base-Base interactions energy: -600.202 where: short stacking energy: -277.863 Base-Backbone interact. energy: -1.571 local terms energy: -315.772145 where: bonds (distance) C4'-P energy: -56.835 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -76.349 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -85.100 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1040.403691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.403691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.403691 (E_RNA) where: Base-Base interactions energy: -609.608 where: short stacking energy: -268.488 Base-Backbone interact. energy: -0.938 local terms energy: -285.857649 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -67.219 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -82.226 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -967.043500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.043500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.843500 (E_RNA) where: Base-Base interactions energy: -547.407 where: short stacking energy: -248.879 Base-Backbone interact. energy: -1.487 local terms energy: -275.949085 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -57.490 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -76.265 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -943.120668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.120668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.920668 (E_RNA) where: Base-Base interactions energy: -533.366 where: short stacking energy: -216.966 Base-Backbone interact. energy: -0.634 local terms energy: -266.921047 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -57.907 flat angles C4'-P-C4' energy: -62.444 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -65.093 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -963.595884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.595884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.595884 (E_RNA) where: Base-Base interactions energy: -565.177 where: short stacking energy: -245.282 Base-Backbone interact. energy: -0.621 local terms energy: -253.798309 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -68.183 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -840.209450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.209450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.209450 (E_RNA) where: Base-Base interactions energy: -477.226 where: short stacking energy: -196.267 Base-Backbone interact. energy: 1.851 local terms energy: -229.834535 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -48.247 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: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -817.774223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.774223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.374223 (E_RNA) where: Base-Base interactions energy: -443.220 where: short stacking energy: -189.834 Base-Backbone interact. energy: -1.001 local terms energy: -233.152882 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -821.366229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.366229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.166229 (E_RNA) where: Base-Base interactions energy: -453.130 where: short stacking energy: -187.298 Base-Backbone interact. energy: -0.453 local terms energy: -225.582954 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -833.794443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.794443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.994443 (E_RNA) where: Base-Base interactions energy: -472.030 where: short stacking energy: -209.059 Base-Backbone interact. energy: 0.397 local terms energy: -225.361209 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1096.226401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.226401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.026401 (E_RNA) where: Base-Base interactions energy: -651.902 where: short stacking energy: -285.776 Base-Backbone interact. energy: -1.737 local terms energy: -300.386793 where: bonds (distance) C4'-P energy: -57.675 bonds (distance) P-C4' energy: -60.539 flat angles C4'-P-C4' energy: -66.944 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -77.476 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1060.593753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.593753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.593753 (E_RNA) where: Base-Base interactions energy: -619.464 where: short stacking energy: -282.958 Base-Backbone interact. energy: 0.096 local terms energy: -297.225952 where: bonds (distance) C4'-P energy: -54.900 bonds (distance) P-C4' energy: -63.090 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -88.151 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1040.165233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.165233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.965233 (E_RNA) where: Base-Base interactions energy: -596.629 where: short stacking energy: -256.140 Base-Backbone interact. energy: -0.535 local terms energy: -300.801318 where: bonds (distance) C4'-P energy: -55.911 bonds (distance) P-C4' energy: -56.479 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -81.076 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -977.035372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.035372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.835372 (E_RNA) where: Base-Base interactions energy: -545.348 where: short stacking energy: -240.541 Base-Backbone interact. energy: -0.681 local terms energy: -288.805598 where: bonds (distance) C4'-P energy: -58.086 bonds (distance) P-C4' energy: -61.661 flat angles C4'-P-C4' energy: -60.104 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -79.907 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -931.086810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.086810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.486810 (E_RNA) where: Base-Base interactions energy: -529.961 where: short stacking energy: -233.406 Base-Backbone interact. energy: -0.048 local terms energy: -262.477431 where: bonds (distance) C4'-P energy: -57.256 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -66.740 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -937.895028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.895028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.095028 (E_RNA) where: Base-Base interactions energy: -547.656 where: short stacking energy: -240.671 Base-Backbone interact. energy: -0.331 local terms energy: -253.107996 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -70.827 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: 191 Temperature: 1.200000 Total energy: -822.651806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.651806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.451806 (E_RNA) where: Base-Base interactions energy: -464.744 where: short stacking energy: -181.867 Base-Backbone interact. energy: 1.643 local terms energy: -217.350534 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -806.223386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.223386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.423386 (E_RNA) where: Base-Base interactions energy: -448.820 where: short stacking energy: -185.253 Base-Backbone interact. energy: -0.202 local terms energy: -220.401397 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -802.105069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.105069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.105069 (E_RNA) where: Base-Base interactions energy: -441.257 where: short stacking energy: -185.133 Base-Backbone interact. energy: -0.202 local terms energy: -225.645772 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -763.100719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.100719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.900719 (E_RNA) where: Base-Base interactions energy: -413.751 where: short stacking energy: -156.142 Base-Backbone interact. energy: -1.105 local terms energy: -206.044454 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1087.699334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.699334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.499334 (E_RNA) where: Base-Base interactions energy: -649.283 where: short stacking energy: -277.897 Base-Backbone interact. energy: -1.029 local terms energy: -295.186983 where: bonds (distance) C4'-P energy: -57.056 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -60.892 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -84.279 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1064.056602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.056602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.056602 (E_RNA) where: Base-Base interactions energy: -617.554 where: short stacking energy: -290.781 Base-Backbone interact. energy: 0.719 local terms energy: -303.221215 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -54.742 flat angles C4'-P-C4' energy: -64.999 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -92.199 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1038.285609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.285609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.285609 (E_RNA) where: Base-Base interactions energy: -608.392 where: short stacking energy: -267.939 Base-Backbone interact. energy: -1.257 local terms energy: -284.636415 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -45.622 tors. eta vs tors. theta energy: -82.374 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1004.074061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.074061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.074061 (E_RNA) where: Base-Base interactions energy: -568.694 where: short stacking energy: -249.890 Base-Backbone interact. energy: 1.853 local terms energy: -293.232796 where: bonds (distance) C4'-P energy: -53.663 bonds (distance) P-C4' energy: -56.013 flat angles C4'-P-C4' energy: -65.198 flat angles P-C4'-P energy: -43.198 tors. eta vs tors. theta energy: -75.161 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -932.394336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.394336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.194336 (E_RNA) where: Base-Base interactions energy: -540.579 where: short stacking energy: -250.242 Base-Backbone interact. energy: 1.488 local terms energy: -251.103724 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -56.951 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -74.978 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -935.856188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.856188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.456188 (E_RNA) where: Base-Base interactions energy: -532.451 where: short stacking energy: -230.876 Base-Backbone interact. energy: 0.445 local terms energy: -263.450861 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -71.468 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -829.420673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.420673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.420673 (E_RNA) where: Base-Base interactions energy: -454.422 where: short stacking energy: -176.002 Base-Backbone interact. energy: 1.996 local terms energy: -232.995061 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -803.134987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.134987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.934987 (E_RNA) where: Base-Base interactions energy: -422.252 where: short stacking energy: -175.668 Base-Backbone interact. energy: -1.086 local terms energy: -237.597047 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -832.695825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.695825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.695825 (E_RNA) where: Base-Base interactions energy: -460.911 where: short stacking energy: -195.128 Base-Backbone interact. energy: -0.878 local terms energy: -226.907136 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -63.661 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -776.251985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.251985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.051985 (E_RNA) where: Base-Base interactions energy: -426.745 where: short stacking energy: -174.526 Base-Backbone interact. energy: -1.712 local terms energy: -205.594542 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1094.040321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.040321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.640321 (E_RNA) where: Base-Base interactions energy: -650.918 where: short stacking energy: -273.235 Base-Backbone interact. energy: -0.019 local terms energy: -302.703709 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -58.928 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -90.798 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1052.231591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.231591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.231591 (E_RNA) where: Base-Base interactions energy: -603.589 where: short stacking energy: -275.918 Base-Backbone interact. energy: -0.031 local terms energy: -304.611644 where: bonds (distance) C4'-P energy: -60.278 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -82.353 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1012.110988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.110988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.910988 (E_RNA) where: Base-Base interactions energy: -598.429 where: short stacking energy: -254.750 Base-Backbone interact. energy: 0.492 local terms energy: -271.973534 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -73.773 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -969.603749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.603749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.603749 (E_RNA) where: Base-Base interactions energy: -552.547 where: short stacking energy: -250.522 Base-Backbone interact. energy: -0.295 local terms energy: -272.761800 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -79.971 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -993.093183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.093183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.893183 (E_RNA) where: Base-Base interactions energy: -576.976 where: short stacking energy: -251.203 Base-Backbone interact. energy: 1.034 local terms energy: -274.951071 where: bonds (distance) C4'-P energy: -56.894 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -78.971 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -960.302081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.302081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.102081 (E_RNA) where: Base-Base interactions energy: -544.053 where: short stacking energy: -252.007 Base-Backbone interact. energy: -0.253 local terms energy: -273.795562 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -79.000 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -827.103257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.103257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.303257 (E_RNA) where: Base-Base interactions energy: -457.056 where: short stacking energy: -184.284 Base-Backbone interact. energy: -1.166 local terms energy: -232.080949 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -51.212 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: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -833.199322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.199322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.999322 (E_RNA) where: Base-Base interactions energy: -462.392 where: short stacking energy: -195.424 Base-Backbone interact. energy: 0.159 local terms energy: -228.766652 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -764.921562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.921562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.921562 (E_RNA) where: Base-Base interactions energy: -424.530 where: short stacking energy: -178.480 Base-Backbone interact. energy: 2.651 local terms energy: -208.041746 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -39.456 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: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -818.549323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.549323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.549323 (E_RNA) where: Base-Base interactions energy: -445.883 where: short stacking energy: -195.541 Base-Backbone interact. energy: -0.587 local terms energy: -228.079062 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -59.866 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1112.839719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.839719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.439719 (E_RNA) where: Base-Base interactions energy: -659.545 where: short stacking energy: -279.580 Base-Backbone interact. energy: -0.570 local terms energy: -312.324203 where: bonds (distance) C4'-P energy: -56.570 bonds (distance) P-C4' energy: -64.838 flat angles C4'-P-C4' energy: -63.047 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -86.828 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1060.295838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.295838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.095838 (E_RNA) where: Base-Base interactions energy: -612.695 where: short stacking energy: -274.840 Base-Backbone interact. energy: 0.778 local terms energy: -306.178671 where: bonds (distance) C4'-P energy: -60.389 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -61.152 flat angles P-C4'-P energy: -48.603 tors. eta vs tors. theta energy: -82.301 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1021.538496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.538496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.338496 (E_RNA) where: Base-Base interactions energy: -582.598 where: short stacking energy: -263.940 Base-Backbone interact. energy: 2.792 local terms energy: -299.533287 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -64.815 flat angles P-C4'-P energy: -42.899 tors. eta vs tors. theta energy: -79.057 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -954.020597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.020597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.020597 (E_RNA) where: Base-Base interactions energy: -531.979 where: short stacking energy: -229.875 Base-Backbone interact. energy: -0.559 local terms energy: -277.482661 where: bonds (distance) C4'-P energy: -62.583 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -68.605 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -980.930885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.930885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.530885 (E_RNA) where: Base-Base interactions energy: -552.027 where: short stacking energy: -245.420 Base-Backbone interact. energy: 0.390 local terms energy: -288.893711 where: bonds (distance) C4'-P energy: -56.551 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -76.535 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -922.501681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.501681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.101681 (E_RNA) where: Base-Base interactions energy: -532.921 where: short stacking energy: -236.493 Base-Backbone interact. energy: 1.089 local terms energy: -250.269947 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -74.346 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -879.248218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.248218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.848218 (E_RNA) where: Base-Base interactions energy: -515.978 where: short stacking energy: -211.371 Base-Backbone interact. energy: -1.286 local terms energy: -221.584684 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -791.219558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.219558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.219558 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -180.339 Base-Backbone interact. energy: -1.061 local terms energy: -218.913661 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -817.299122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.299122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.699122 (E_RNA) where: Base-Base interactions energy: -455.494 where: short stacking energy: -190.673 Base-Backbone interact. energy: -1.531 local terms energy: -221.674352 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -57.779 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -721.225904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.225904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.625904 (E_RNA) where: Base-Base interactions energy: -402.999 where: short stacking energy: -170.146 Base-Backbone interact. energy: -1.857 local terms energy: -177.769328 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1104.154845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.154845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.754845 (E_RNA) where: Base-Base interactions energy: -653.906 where: short stacking energy: -272.489 Base-Backbone interact. energy: 0.305 local terms energy: -310.154032 where: bonds (distance) C4'-P energy: -64.334 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -69.580 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -89.561 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1053.304216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.304216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.304216 (E_RNA) where: Base-Base interactions energy: -620.675 where: short stacking energy: -286.073 Base-Backbone interact. energy: 1.386 local terms energy: -290.015646 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -62.449 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -86.980 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1033.972580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.972580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.972580 (E_RNA) where: Base-Base interactions energy: -589.767 where: short stacking energy: -267.690 Base-Backbone interact. energy: -0.324 local terms energy: -299.881843 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -61.327 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -84.787 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -987.621049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.621049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.421049 (E_RNA) where: Base-Base interactions energy: -559.001 where: short stacking energy: -247.439 Base-Backbone interact. energy: 0.003 local terms energy: -286.423132 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -63.558 flat angles P-C4'-P energy: -47.370 tors. eta vs tors. theta energy: -71.096 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -966.724209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.724209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.924209 (E_RNA) where: Base-Base interactions energy: -546.205 where: short stacking energy: -258.962 Base-Backbone interact. energy: -0.156 local terms energy: -283.562843 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -59.852 flat angles P-C4'-P energy: -42.986 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: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -933.857770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.857770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.857770 (E_RNA) where: Base-Base interactions energy: -524.513 where: short stacking energy: -224.055 Base-Backbone interact. energy: -0.324 local terms energy: -265.020988 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -58.791 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -70.717 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -875.240296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.240296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.040296 (E_RNA) where: Base-Base interactions energy: -482.499 where: short stacking energy: -203.721 Base-Backbone interact. energy: -0.881 local terms energy: -249.660256 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -54.582 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -840.082727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.082727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.882727 (E_RNA) where: Base-Base interactions energy: -449.317 where: short stacking energy: -187.426 Base-Backbone interact. energy: 0.382 local terms energy: -248.947820 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -55.206 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -798.781456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.781456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.781456 (E_RNA) where: Base-Base interactions energy: -421.294 where: short stacking energy: -173.044 Base-Backbone interact. energy: -2.610 local terms energy: -230.877979 where: bonds (distance) C4'-P energy: -56.311 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -686.578905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.578905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.978905 (E_RNA) where: Base-Base interactions energy: -351.066 where: short stacking energy: -139.090 Base-Backbone interact. energy: -0.672 local terms energy: -205.240671 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: -129.600 (S_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: 196 Temperature: 0.900000 Total energy: -1103.858945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.858945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.858945 (E_RNA) where: Base-Base interactions energy: -672.550 where: short stacking energy: -274.732 Base-Backbone interact. energy: -0.962 local terms energy: -286.346981 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -59.516 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -88.744 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1053.283581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.283581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.283581 (E_RNA) where: Base-Base interactions energy: -612.777 where: short stacking energy: -274.810 Base-Backbone interact. energy: -0.124 local terms energy: -296.382586 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -58.327 flat angles P-C4'-P energy: -44.264 tors. eta vs tors. theta energy: -89.722 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1036.881314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.881314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.881314 (E_RNA) where: Base-Base interactions energy: -604.345 where: short stacking energy: -247.010 Base-Backbone interact. energy: 0.099 local terms energy: -288.635583 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -74.090 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1000.195559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.195559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.995559 (E_RNA) where: Base-Base interactions energy: -557.169 where: short stacking energy: -251.257 Base-Backbone interact. energy: 2.491 local terms energy: -303.318028 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -57.538 flat angles C4'-P-C4' energy: -62.593 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -84.669 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -946.362093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.362093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.762093 (E_RNA) where: Base-Base interactions energy: -542.835 where: short stacking energy: -230.337 Base-Backbone interact. energy: 2.403 local terms energy: -267.329582 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -67.447 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -927.512897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.512897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.312897 (E_RNA) where: Base-Base interactions energy: -531.462 where: short stacking energy: -240.259 Base-Backbone interact. energy: -0.123 local terms energy: -253.727950 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -74.839 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -878.326422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.326422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.926422 (E_RNA) where: Base-Base interactions energy: -496.417 where: short stacking energy: -216.449 Base-Backbone interact. energy: -1.073 local terms energy: -240.435779 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -65.485 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -826.657059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.657059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.457059 (E_RNA) where: Base-Base interactions energy: -449.415 where: short stacking energy: -189.948 Base-Backbone interact. energy: 1.047 local terms energy: -236.089056 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -56.099 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -61.928 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -807.258315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.258315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.858315 (E_RNA) where: Base-Base interactions energy: -458.624 where: short stacking energy: -183.721 Base-Backbone interact. energy: -0.937 local terms energy: -207.297502 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -681.078072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.078072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.078072 (E_RNA) where: Base-Base interactions energy: -368.139 where: short stacking energy: -143.455 Base-Backbone interact. energy: -1.509 local terms energy: -185.429774 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1093.018678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.018678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.818678 (E_RNA) where: Base-Base interactions energy: -651.039 where: short stacking energy: -276.802 Base-Backbone interact. energy: -0.921 local terms energy: -298.857960 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -67.854 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -82.512 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1038.716509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.716509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.716509 (E_RNA) where: Base-Base interactions energy: -607.008 where: short stacking energy: -269.274 Base-Backbone interact. energy: 1.068 local terms energy: -288.777205 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -43.956 tors. eta vs tors. theta energy: -79.036 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1028.485546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.485546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.485546 (E_RNA) where: Base-Base interactions energy: -605.009 where: short stacking energy: -271.792 Base-Backbone interact. energy: -0.116 local terms energy: -279.360264 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -62.715 flat angles P-C4'-P energy: -40.963 tors. eta vs tors. theta energy: -77.986 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -998.453224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.453224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.253224 (E_RNA) where: Base-Base interactions energy: -557.114 where: short stacking energy: -254.629 Base-Backbone interact. energy: -0.699 local terms energy: -298.440785 where: bonds (distance) C4'-P energy: -60.505 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -85.786 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -967.033335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.033335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.833335 (E_RNA) where: Base-Base interactions energy: -539.579 where: short stacking energy: -229.337 Base-Backbone interact. energy: -2.105 local terms energy: -283.149323 where: bonds (distance) C4'-P energy: -57.055 bonds (distance) P-C4' energy: -57.338 flat angles C4'-P-C4' energy: -58.800 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -72.296 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -924.700108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.700108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.500108 (E_RNA) where: Base-Base interactions energy: -536.036 where: short stacking energy: -223.818 Base-Backbone interact. energy: -0.030 local terms energy: -246.434050 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -62.627 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -904.146013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.146013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.946013 (E_RNA) where: Base-Base interactions energy: -499.989 where: short stacking energy: -219.474 Base-Backbone interact. energy: 1.134 local terms energy: -263.091320 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -60.868 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -60.677 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -822.533556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.533556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.533556 (E_RNA) where: Base-Base interactions energy: -466.502 where: short stacking energy: -196.301 Base-Backbone interact. energy: -0.907 local terms energy: -211.124294 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -791.735526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.735526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.135526 (E_RNA) where: Base-Base interactions energy: -445.573 where: short stacking energy: -183.267 Base-Backbone interact. energy: -0.799 local terms energy: -206.763458 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -710.990583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.990583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.790583 (E_RNA) where: Base-Base interactions energy: -384.987 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.427 local terms energy: -201.376813 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1093.526618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.526618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.526618 (E_RNA) where: Base-Base interactions energy: -641.510 where: short stacking energy: -272.488 Base-Backbone interact. energy: -0.706 local terms energy: -307.311293 where: bonds (distance) C4'-P energy: -57.262 bonds (distance) P-C4' energy: -56.100 flat angles C4'-P-C4' energy: -64.782 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -87.613 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1042.993454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.993454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.793454 (E_RNA) where: Base-Base interactions energy: -621.342 where: short stacking energy: -243.359 Base-Backbone interact. energy: 0.093 local terms energy: -279.544387 where: bonds (distance) C4'-P energy: -57.015 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -64.826 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -71.039 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1017.306080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.306080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.306080 (E_RNA) where: Base-Base interactions energy: -583.588 where: short stacking energy: -272.802 Base-Backbone interact. energy: -0.130 local terms energy: -289.587362 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -43.177 tors. eta vs tors. theta energy: -83.750 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -986.966591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.966591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.366591 (E_RNA) where: Base-Base interactions energy: -561.392 where: short stacking energy: -246.070 Base-Backbone interact. energy: -1.059 local terms energy: -285.914668 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -81.598 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -945.095930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.095930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.495930 (E_RNA) where: Base-Base interactions energy: -540.498 where: short stacking energy: -226.155 Base-Backbone interact. energy: -0.186 local terms energy: -265.812269 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -63.745 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -924.555173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.555173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.155173 (E_RNA) where: Base-Base interactions energy: -525.791 where: short stacking energy: -231.863 Base-Backbone interact. energy: -0.525 local terms energy: -257.839554 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -59.162 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -70.581 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -872.086486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.086486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.686486 (E_RNA) where: Base-Base interactions energy: -471.688 where: short stacking energy: -187.112 Base-Backbone interact. energy: -1.635 local terms energy: -258.363398 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -59.308 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -836.281878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.281878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.881878 (E_RNA) where: Base-Base interactions energy: -469.001 where: short stacking energy: -194.650 Base-Backbone interact. energy: -0.106 local terms energy: -226.775141 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -802.872125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.872125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.272125 (E_RNA) where: Base-Base interactions energy: -447.301 where: short stacking energy: -174.436 Base-Backbone interact. energy: -0.438 local terms energy: -216.532626 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -57.466 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -714.718581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.718581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.318581 (E_RNA) where: Base-Base interactions energy: -378.161 where: short stacking energy: -164.294 Base-Backbone interact. energy: 1.403 local terms energy: -206.560853 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: -131.400 (S_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: 199 Temperature: 0.900000 Total energy: -1095.369579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.369579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.969579 (E_RNA) where: Base-Base interactions energy: -655.397 where: short stacking energy: -274.857 Base-Backbone interact. energy: -2.095 local terms energy: -297.477098 where: bonds (distance) C4'-P energy: -54.540 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -61.520 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -86.656 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1050.596685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.596685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.596685 (E_RNA) where: Base-Base interactions energy: -643.136 where: short stacking energy: -255.263 Base-Backbone interact. energy: -0.205 local terms energy: -263.255513 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -56.163 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -63.550 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1016.095960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.095960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.295960 (E_RNA) where: Base-Base interactions energy: -590.985 where: short stacking energy: -269.207 Base-Backbone interact. energy: -0.971 local terms energy: -287.340006 where: bonds (distance) C4'-P energy: -55.007 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -55.610 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -83.748 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: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -977.263840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.263840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.263840 (E_RNA) where: Base-Base interactions energy: -546.863 where: short stacking energy: -241.766 Base-Backbone interact. energy: 0.108 local terms energy: -286.508280 where: bonds (distance) C4'-P energy: -61.521 bonds (distance) P-C4' energy: -58.202 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -74.223 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -956.779836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.779836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.579836 (E_RNA) where: Base-Base interactions energy: -549.585 where: short stacking energy: -244.147 Base-Backbone interact. energy: -1.077 local terms energy: -263.917166 where: bonds (distance) C4'-P energy: -55.398 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -48.734 tors. eta vs tors. theta energy: -69.363 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -943.573045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.573045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.173045 (E_RNA) where: Base-Base interactions energy: -528.616 where: short stacking energy: -237.250 Base-Backbone interact. energy: -1.095 local terms energy: -273.462605 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -74.324 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -895.082206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.082206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.082206 (E_RNA) where: Base-Base interactions energy: -493.791 where: short stacking energy: -205.503 Base-Backbone interact. energy: 0.472 local terms energy: -257.763383 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -56.628 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -65.159 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -838.020849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.020849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.620849 (E_RNA) where: Base-Base interactions energy: -450.825 where: short stacking energy: -181.185 Base-Backbone interact. energy: -0.845 local terms energy: -245.951385 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -63.492 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -54.637 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -787.836499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.836499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.836499 (E_RNA) where: Base-Base interactions energy: -423.195 where: short stacking energy: -173.312 Base-Backbone interact. energy: 2.824 local terms energy: -232.466079 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -730.642687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.642687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.242687 (E_RNA) where: Base-Base interactions energy: -397.340 where: short stacking energy: -159.362 Base-Backbone interact. energy: -1.496 local terms energy: -200.407062 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -40.032 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: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1090.059450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.059450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.859450 (E_RNA) where: Base-Base interactions energy: -646.735 where: short stacking energy: -277.086 Base-Backbone interact. energy: 0.799 local terms energy: -301.923359 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -53.907 tors. eta vs tors. theta energy: -84.479 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1067.306386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.306386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.706386 (E_RNA) where: Base-Base interactions energy: -629.816 where: short stacking energy: -256.808 Base-Backbone interact. energy: -1.333 local terms energy: -297.557203 where: bonds (distance) C4'-P energy: -60.403 bonds (distance) P-C4' energy: -59.389 flat angles C4'-P-C4' energy: -62.466 flat angles P-C4'-P energy: -42.480 tors. eta vs tors. theta energy: -72.819 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1014.225831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.225831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.025831 (E_RNA) where: Base-Base interactions energy: -600.870 where: short stacking energy: -283.701 Base-Backbone interact. energy: -0.125 local terms energy: -271.030246 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -61.378 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -83.012 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -984.743336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.743336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.743336 (E_RNA) where: Base-Base interactions energy: -579.010 where: short stacking energy: -270.424 Base-Backbone interact. energy: -0.179 local terms energy: -261.553685 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -84.347 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -939.430105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.430105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.230105 (E_RNA) where: Base-Base interactions energy: -523.852 where: short stacking energy: -235.104 Base-Backbone interact. energy: 0.456 local terms energy: -273.834124 where: bonds (distance) C4'-P energy: -49.358 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -49.687 tors. eta vs tors. theta energy: -71.482 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -921.713970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.713970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.713970 (E_RNA) where: Base-Base interactions energy: -525.888 where: short stacking energy: -232.625 Base-Backbone interact. energy: -0.742 local terms energy: -251.084290 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -59.386 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -909.017423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.017423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.017423 (E_RNA) where: Base-Base interactions energy: -525.984 where: short stacking energy: -230.739 Base-Backbone interact. energy: -0.286 local terms energy: -238.747713 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -69.847 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -815.427707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.427707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.427707 (E_RNA) where: Base-Base interactions energy: -453.398 where: short stacking energy: -192.905 Base-Backbone interact. energy: -0.625 local terms energy: -226.405415 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -46.985 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: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -777.104917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.104917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.304917 (E_RNA) where: Base-Base interactions energy: -424.436 where: short stacking energy: -169.812 Base-Backbone interact. energy: 0.491 local terms energy: -216.359644 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -727.458625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.458625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.658625 (E_RNA) where: Base-Base interactions energy: -382.898 where: short stacking energy: -156.767 Base-Backbone interact. energy: 0.182 local terms energy: -207.942012 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -44.262 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: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1097.544062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.544062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.544062 (E_RNA) where: Base-Base interactions energy: -659.334 where: short stacking energy: -279.545 Base-Backbone interact. energy: -0.734 local terms energy: -293.475873 where: bonds (distance) C4'-P energy: -58.571 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -80.130 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1067.072482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.072482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.072482 (E_RNA) where: Base-Base interactions energy: -623.153 where: short stacking energy: -262.075 Base-Backbone interact. energy: -1.477 local terms energy: -298.443147 where: bonds (distance) C4'-P energy: -56.825 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -63.626 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -82.758 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1020.539352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.539352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.539352 (E_RNA) where: Base-Base interactions energy: -589.854 where: short stacking energy: -268.649 Base-Backbone interact. energy: 3.912 local terms energy: -290.597550 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -62.957 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -82.059 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -980.035273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.035273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.835273 (E_RNA) where: Base-Base interactions energy: -555.056 where: short stacking energy: -248.588 Base-Backbone interact. energy: -0.309 local terms energy: -282.469454 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -75.225 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -966.398380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.398380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.798380 (E_RNA) where: Base-Base interactions energy: -547.689 where: short stacking energy: -242.044 Base-Backbone interact. energy: -0.795 local terms energy: -279.314524 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -47.630 tors. eta vs tors. theta energy: -67.618 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -926.901172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.901172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.701172 (E_RNA) where: Base-Base interactions energy: -530.618 where: short stacking energy: -215.435 Base-Backbone interact. energy: -0.643 local terms energy: -253.440687 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -60.387 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -72.658 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -877.379087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.379087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.979087 (E_RNA) where: Base-Base interactions energy: -493.476 where: short stacking energy: -197.028 Base-Backbone interact. energy: 1.421 local terms energy: -244.924604 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -46.540 tors. eta vs tors. theta energy: -60.674 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -797.362627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.362627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.562627 (E_RNA) where: Base-Base interactions energy: -436.092 where: short stacking energy: -178.441 Base-Backbone interact. energy: 0.183 local terms energy: -224.653173 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -57.716 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -783.824017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.824017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.024017 (E_RNA) where: Base-Base interactions energy: -421.581 where: short stacking energy: -172.689 Base-Backbone interact. energy: 0.423 local terms energy: -225.865813 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -49.400 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: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -790.065428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.065428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.865428 (E_RNA) where: Base-Base interactions energy: -448.237 where: short stacking energy: -172.871 Base-Backbone interact. energy: -1.059 local terms energy: -198.569888 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1090.117733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.117733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.717733 (E_RNA) where: Base-Base interactions energy: -654.844 where: short stacking energy: -280.192 Base-Backbone interact. energy: 2.293 local terms energy: -297.166663 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -59.884 flat angles C4'-P-C4' energy: -58.581 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -83.501 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1068.580288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.580288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.180288 (E_RNA) where: Base-Base interactions energy: -621.637 where: short stacking energy: -268.624 Base-Backbone interact. energy: 0.392 local terms energy: -306.934921 where: bonds (distance) C4'-P energy: -63.932 bonds (distance) P-C4' energy: -64.333 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -79.840 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -998.976311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.976311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.976311 (E_RNA) where: Base-Base interactions energy: -562.223 where: short stacking energy: -256.014 Base-Backbone interact. energy: -0.089 local terms energy: -292.663524 where: bonds (distance) C4'-P energy: -53.260 bonds (distance) P-C4' energy: -58.146 flat angles C4'-P-C4' energy: -72.586 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -80.854 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1000.333606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.333606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.933606 (E_RNA) where: Base-Base interactions energy: -580.870 where: short stacking energy: -252.245 Base-Backbone interact. energy: -1.540 local terms energy: -277.523668 where: bonds (distance) C4'-P energy: -57.113 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -64.116 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -75.635 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -986.224273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.224273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.824273 (E_RNA) where: Base-Base interactions energy: -586.445 where: short stacking energy: -256.928 Base-Backbone interact. energy: 0.108 local terms energy: -259.487590 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -59.583 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -76.539 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -902.130542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.130542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.930542 (E_RNA) where: Base-Base interactions energy: -499.658 where: short stacking energy: -218.543 Base-Backbone interact. energy: -0.806 local terms energy: -259.466011 where: bonds (distance) C4'-P energy: -61.647 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -875.496449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.496449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.896449 (E_RNA) where: Base-Base interactions energy: -491.502 where: short stacking energy: -215.694 Base-Backbone interact. energy: 0.693 local terms energy: -246.087236 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -63.769 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -791.392462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.392462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.192462 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -184.053 Base-Backbone interact. energy: -0.634 local terms energy: -223.397984 where: bonds (distance) C4'-P energy: -54.716 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -801.438581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.438581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.638581 (E_RNA) where: Base-Base interactions energy: -436.227 where: short stacking energy: -182.912 Base-Backbone interact. energy: -1.282 local terms energy: -227.128839 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -47.812 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: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -798.750314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.750314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.350314 (E_RNA) where: Base-Base interactions energy: -427.502 where: short stacking energy: -172.748 Base-Backbone interact. energy: -0.564 local terms energy: -239.284028 where: bonds (distance) C4'-P energy: -57.694 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1092.480397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.480397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.480397 (E_RNA) where: Base-Base interactions energy: -653.929 where: short stacking energy: -266.015 Base-Backbone interact. energy: 1.209 local terms energy: -295.760220 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -59.966 flat angles C4'-P-C4' energy: -59.896 flat angles P-C4'-P energy: -43.432 tors. eta vs tors. theta energy: -79.031 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1065.781213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.781213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.581213 (E_RNA) where: Base-Base interactions energy: -635.834 where: short stacking energy: -256.102 Base-Backbone interact. energy: -3.143 local terms energy: -284.603619 where: bonds (distance) C4'-P energy: -60.339 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -77.501 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1005.909951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.909951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.109951 (E_RNA) where: Base-Base interactions energy: -588.986 where: short stacking energy: -244.132 Base-Backbone interact. energy: -2.752 local terms energy: -277.371812 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -70.122 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: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -997.421817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.421817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.821817 (E_RNA) where: Base-Base interactions energy: -576.653 where: short stacking energy: -259.482 Base-Backbone interact. energy: -0.079 local terms energy: -282.089038 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -81.335 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -966.652859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.652859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.252859 (E_RNA) where: Base-Base interactions energy: -554.838 where: short stacking energy: -231.009 Base-Backbone interact. energy: -1.349 local terms energy: -270.065233 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -61.049 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -70.760 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -900.061196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.061196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.861196 (E_RNA) where: Base-Base interactions energy: -509.992 where: short stacking energy: -211.467 Base-Backbone interact. energy: -0.371 local terms energy: -247.497580 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -62.811 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -893.341826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.341826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.141826 (E_RNA) where: Base-Base interactions energy: -504.223 where: short stacking energy: -194.129 Base-Backbone interact. energy: -0.548 local terms energy: -246.370972 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -60.517 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -799.198134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.198134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.198134 (E_RNA) where: Base-Base interactions energy: -433.162 where: short stacking energy: -177.303 Base-Backbone interact. energy: -0.601 local terms energy: -221.434836 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -770.781708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.781708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.381708 (E_RNA) where: Base-Base interactions energy: -399.904 where: short stacking energy: -163.566 Base-Backbone interact. energy: 2.744 local terms energy: -233.222343 where: bonds (distance) C4'-P energy: -53.784 bonds (distance) P-C4' energy: -61.662 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -788.484004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.484004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.484004 (E_RNA) where: Base-Base interactions energy: -423.622 where: short stacking energy: -181.990 Base-Backbone interact. energy: -0.505 local terms energy: -229.356355 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -51.027 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: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1080.023592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.023592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.023592 (E_RNA) where: Base-Base interactions energy: -634.614 where: short stacking energy: -273.276 Base-Backbone interact. energy: 0.354 local terms energy: -301.764239 where: bonds (distance) C4'-P energy: -57.946 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -44.837 tors. eta vs tors. theta energy: -86.990 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1060.587676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.587676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.587676 (E_RNA) where: Base-Base interactions energy: -616.165 where: short stacking energy: -263.107 Base-Backbone interact. energy: -1.811 local terms energy: -298.611671 where: bonds (distance) C4'-P energy: -58.586 bonds (distance) P-C4' energy: -56.564 flat angles C4'-P-C4' energy: -69.842 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -81.443 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1039.663422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.663422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.663422 (E_RNA) where: Base-Base interactions energy: -592.583 where: short stacking energy: -244.954 Base-Backbone interact. energy: -1.234 local terms energy: -301.846367 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -67.967 flat angles P-C4'-P energy: -56.451 tors. eta vs tors. theta energy: -75.273 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -991.788543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.788543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.788543 (E_RNA) where: Base-Base interactions energy: -562.335 where: short stacking energy: -258.931 Base-Backbone interact. energy: -0.815 local terms energy: -284.638588 where: bonds (distance) C4'-P energy: -59.155 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -57.159 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -77.545 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -948.966089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.966089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.566089 (E_RNA) where: Base-Base interactions energy: -542.482 where: short stacking energy: -238.110 Base-Backbone interact. energy: -1.211 local terms energy: -264.873460 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -69.446 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -862.101695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.101695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.701695 (E_RNA) where: Base-Base interactions energy: -477.697 where: short stacking energy: -217.836 Base-Backbone interact. energy: -0.438 local terms energy: -243.567593 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -55.971 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -59.410 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -866.275955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.275955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.675955 (E_RNA) where: Base-Base interactions energy: -473.735 where: short stacking energy: -196.373 Base-Backbone interact. energy: -1.361 local terms energy: -252.580308 where: bonds (distance) C4'-P energy: -58.537 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -56.790 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -781.891250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.891250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.091250 (E_RNA) where: Base-Base interactions energy: -407.225 where: short stacking energy: -188.845 Base-Backbone interact. energy: -1.438 local terms energy: -236.428588 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -768.205134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.205134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.205134 (E_RNA) where: Base-Base interactions energy: -398.345 where: short stacking energy: -173.328 Base-Backbone interact. energy: -0.513 local terms energy: -225.346767 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -752.306544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.306544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.706544 (E_RNA) where: Base-Base interactions energy: -416.066 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.300 local terms energy: -197.339883 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1076.451000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.451000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.451000 (E_RNA) where: Base-Base interactions energy: -621.323 where: short stacking energy: -281.803 Base-Backbone interact. energy: -0.677 local terms energy: -310.451014 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -62.180 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -89.563 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1043.655290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.655290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.655290 (E_RNA) where: Base-Base interactions energy: -616.025 where: short stacking energy: -266.620 Base-Backbone interact. energy: 2.383 local terms energy: -286.013286 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -54.605 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -48.012 tors. eta vs tors. theta energy: -75.635 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1044.485213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.485213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.485213 (E_RNA) where: Base-Base interactions energy: -625.852 where: short stacking energy: -265.169 Base-Backbone interact. energy: 1.033 local terms energy: -275.666881 where: bonds (distance) C4'-P energy: -50.664 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -76.029 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -975.495927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.495927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.095927 (E_RNA) where: Base-Base interactions energy: -560.761 where: short stacking energy: -242.215 Base-Backbone interact. energy: -0.171 local terms energy: -274.164454 where: bonds (distance) C4'-P energy: -52.345 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -70.574 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -935.333139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.333139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.333139 (E_RNA) where: Base-Base interactions energy: -537.669 where: short stacking energy: -213.672 Base-Backbone interact. energy: 0.720 local terms energy: -254.384537 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -68.388 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -876.375909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.375909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.175909 (E_RNA) where: Base-Base interactions energy: -501.049 where: short stacking energy: -199.722 Base-Backbone interact. energy: 1.607 local terms energy: -234.734518 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -869.533495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.533495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.133495 (E_RNA) where: Base-Base interactions energy: -480.202 where: short stacking energy: -204.612 Base-Backbone interact. energy: -0.305 local terms energy: -248.626709 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -67.128 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -818.094951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.094951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.894951 (E_RNA) where: Base-Base interactions energy: -466.697 where: short stacking energy: -196.062 Base-Backbone interact. energy: 3.460 local terms energy: -212.657236 where: bonds (distance) C4'-P energy: -55.209 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -61.814 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -779.837728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.837728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.437728 (E_RNA) where: Base-Base interactions energy: -429.972 where: short stacking energy: -189.680 Base-Backbone interact. energy: -2.039 local terms energy: -207.426967 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -753.828700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.828700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.428700 (E_RNA) where: Base-Base interactions energy: -412.657 where: short stacking energy: -174.192 Base-Backbone interact. energy: -1.279 local terms energy: -199.492792 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1078.484875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.484875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.484875 (E_RNA) where: Base-Base interactions energy: -632.118 where: short stacking energy: -284.428 Base-Backbone interact. energy: -0.193 local terms energy: -302.174242 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -59.634 flat angles C4'-P-C4' energy: -62.250 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -86.771 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1034.535560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.535560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.335560 (E_RNA) where: Base-Base interactions energy: -596.004 where: short stacking energy: -258.272 Base-Backbone interact. energy: -1.150 local terms energy: -295.182044 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -59.367 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -44.993 tors. eta vs tors. theta energy: -78.852 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1036.248159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.248159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.048159 (E_RNA) where: Base-Base interactions energy: -614.573 where: short stacking energy: -258.332 Base-Backbone interact. energy: 1.209 local terms energy: -280.684057 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -65.587 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -77.777 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -964.731151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.731151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.331151 (E_RNA) where: Base-Base interactions energy: -551.487 where: short stacking energy: -233.490 Base-Backbone interact. energy: 0.451 local terms energy: -273.294553 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -41.162 tors. eta vs tors. theta energy: -83.836 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -940.833991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.833991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.433991 (E_RNA) where: Base-Base interactions energy: -525.864 where: short stacking energy: -229.316 Base-Backbone interact. energy: 1.661 local terms energy: -276.230942 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -60.663 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -70.851 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -888.925076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.925076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.925076 (E_RNA) where: Base-Base interactions energy: -489.567 where: short stacking energy: -211.744 Base-Backbone interact. energy: -0.046 local terms energy: -255.312257 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -62.790 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -843.743394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.743394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.543394 (E_RNA) where: Base-Base interactions energy: -464.481 where: short stacking energy: -206.968 Base-Backbone interact. energy: 0.165 local terms energy: -237.227268 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -796.209754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.209754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.009754 (E_RNA) where: Base-Base interactions energy: -425.499 where: short stacking energy: -188.958 Base-Backbone interact. energy: 0.654 local terms energy: -229.164862 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -808.220334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.220334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.820334 (E_RNA) where: Base-Base interactions energy: -423.743 where: short stacking energy: -181.743 Base-Backbone interact. energy: -0.440 local terms energy: -243.637437 where: bonds (distance) C4'-P energy: -55.664 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -756.817110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.817110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.017110 (E_RNA) where: Base-Base interactions energy: -423.492 where: short stacking energy: -178.410 Base-Backbone interact. energy: -1.034 local terms energy: -195.490467 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -1088.909109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.909109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.909109 (E_RNA) where: Base-Base interactions energy: -633.454 where: short stacking energy: -291.435 Base-Backbone interact. energy: -0.180 local terms energy: -311.274677 where: bonds (distance) C4'-P energy: -59.374 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -66.014 flat angles P-C4'-P energy: -47.958 tors. eta vs tors. theta energy: -87.051 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1045.942688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.942688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.742688 (E_RNA) where: Base-Base interactions energy: -614.866 where: short stacking energy: -257.797 Base-Backbone interact. energy: -2.513 local terms energy: -286.364061 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -58.838 flat angles C4'-P-C4' energy: -60.242 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -74.257 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1017.830020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.830020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.230020 (E_RNA) where: Base-Base interactions energy: -582.416 where: short stacking energy: -245.442 Base-Backbone interact. energy: -0.339 local terms energy: -296.475480 where: bonds (distance) C4'-P energy: -61.577 bonds (distance) P-C4' energy: -58.856 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -40.679 tors. eta vs tors. theta energy: -81.020 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -976.254805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.254805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.654805 (E_RNA) where: Base-Base interactions energy: -547.931 where: short stacking energy: -249.095 Base-Backbone interact. energy: 1.662 local terms energy: -291.385217 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -65.328 flat angles P-C4'-P energy: -44.269 tors. eta vs tors. theta energy: -74.280 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -968.915201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.915201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.915201 (E_RNA) where: Base-Base interactions energy: -557.004 where: short stacking energy: -255.960 Base-Backbone interact. energy: 0.108 local terms energy: -268.019264 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -76.576 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -876.279007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.279007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.879007 (E_RNA) where: Base-Base interactions energy: -486.733 where: short stacking energy: -209.818 Base-Backbone interact. energy: -0.696 local terms energy: -248.449220 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -65.216 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -890.991658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.991658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.791658 (E_RNA) where: Base-Base interactions energy: -493.978 where: short stacking energy: -221.462 Base-Backbone interact. energy: 2.011 local terms energy: -256.824117 where: bonds (distance) C4'-P energy: -53.470 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -62.846 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -853.165185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.165185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.765185 (E_RNA) where: Base-Base interactions energy: -483.187 where: short stacking energy: -199.991 Base-Backbone interact. energy: -0.355 local terms energy: -229.223385 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -55.008 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -790.379164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.379164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.179164 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -191.041 Base-Backbone interact. energy: 0.879 local terms energy: -207.043916 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -51.738 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -53.738 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -768.319019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.319019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.119019 (E_RNA) where: Base-Base interactions energy: -395.138 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.560 local terms energy: -230.421571 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -40.410 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1092.577519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.577519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.377519 (E_RNA) where: Base-Base interactions energy: -642.635 where: short stacking energy: -290.433 Base-Backbone interact. energy: 1.067 local terms energy: -308.809167 where: bonds (distance) C4'-P energy: -60.061 bonds (distance) P-C4' energy: -57.645 flat angles C4'-P-C4' energy: -67.634 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -78.263 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1073.723002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.723002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.723002 (E_RNA) where: Base-Base interactions energy: -627.057 where: short stacking energy: -262.156 Base-Backbone interact. energy: -0.938 local terms energy: -301.728205 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -63.233 flat angles C4'-P-C4' energy: -66.020 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -81.378 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1015.019363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.019363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.819363 (E_RNA) where: Base-Base interactions energy: -584.663 where: short stacking energy: -253.924 Base-Backbone interact. energy: 1.894 local terms energy: -290.050797 where: bonds (distance) C4'-P energy: -55.572 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -62.481 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -78.334 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -991.657800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.657800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.457800 (E_RNA) where: Base-Base interactions energy: -587.185 where: short stacking energy: -251.551 Base-Backbone interact. energy: -0.365 local terms energy: -261.907959 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -76.695 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -972.469662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.469662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.469662 (E_RNA) where: Base-Base interactions energy: -553.700 where: short stacking energy: -230.327 Base-Backbone interact. energy: -0.044 local terms energy: -274.725282 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -74.429 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -888.698783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.698783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.498783 (E_RNA) where: Base-Base interactions energy: -509.731 where: short stacking energy: -212.363 Base-Backbone interact. energy: 0.945 local terms energy: -237.711952 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -58.391 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -903.807820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.807820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.607820 (E_RNA) where: Base-Base interactions energy: -506.087 where: short stacking energy: -221.432 Base-Backbone interact. energy: -0.887 local terms energy: -254.632903 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -39.918 tors. eta vs tors. theta energy: -68.650 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -828.633545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.633545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.233545 (E_RNA) where: Base-Base interactions energy: -441.531 where: short stacking energy: -197.249 Base-Backbone interact. energy: -1.756 local terms energy: -244.946561 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -59.092 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -55.961 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -801.107382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.107382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.907382 (E_RNA) where: Base-Base interactions energy: -433.532 where: short stacking energy: -178.694 Base-Backbone interact. energy: -0.470 local terms energy: -224.904622 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -56.708 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -790.667998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.667998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.267998 (E_RNA) where: Base-Base interactions energy: -456.516 where: short stacking energy: -184.117 Base-Backbone interact. energy: -0.546 local terms energy: -193.206426 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1087.302466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.302466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.302466 (E_RNA) where: Base-Base interactions energy: -644.202 where: short stacking energy: -288.977 Base-Backbone interact. energy: 0.672 local terms energy: -299.772777 where: bonds (distance) C4'-P energy: -60.156 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -87.771 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1060.013177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.013177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.813177 (E_RNA) where: Base-Base interactions energy: -612.338 where: short stacking energy: -267.077 Base-Backbone interact. energy: -2.867 local terms energy: -302.608558 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -61.795 flat angles C4'-P-C4' energy: -61.932 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -80.045 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1031.792410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.792410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.392410 (E_RNA) where: Base-Base interactions energy: -609.345 where: short stacking energy: -261.587 Base-Backbone interact. energy: -0.742 local terms energy: -281.305757 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -59.548 flat angles P-C4'-P energy: -44.720 tors. eta vs tors. theta energy: -77.087 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -981.392852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.392852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.992852 (E_RNA) where: Base-Base interactions energy: -555.462 where: short stacking energy: -253.269 Base-Backbone interact. energy: 0.391 local terms energy: -285.921962 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -81.910 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -941.317314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.317314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.117314 (E_RNA) where: Base-Base interactions energy: -534.302 where: short stacking energy: -248.099 Base-Backbone interact. energy: -1.062 local terms energy: -263.753188 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -76.410 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -891.639905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.639905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.839905 (E_RNA) where: Base-Base interactions energy: -506.671 where: short stacking energy: -222.483 Base-Backbone interact. energy: 1.224 local terms energy: -249.393383 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -58.377 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: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -876.486603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.486603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.486603 (E_RNA) where: Base-Base interactions energy: -478.921 where: short stacking energy: -198.236 Base-Backbone interact. energy: -0.521 local terms energy: -253.044243 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -53.781 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -813.355267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.355267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.155267 (E_RNA) where: Base-Base interactions energy: -457.874 where: short stacking energy: -198.116 Base-Backbone interact. energy: -1.454 local terms energy: -211.828038 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -775.634250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.634250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.434250 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -167.916 Base-Backbone interact. energy: -1.317 local terms energy: -213.521132 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -755.384380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.384380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.184380 (E_RNA) where: Base-Base interactions energy: -413.959 where: short stacking energy: -152.574 Base-Backbone interact. energy: 0.839 local terms energy: -200.065092 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1091.228348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.228348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.628348 (E_RNA) where: Base-Base interactions energy: -629.444 where: short stacking energy: -284.604 Base-Backbone interact. energy: -1.004 local terms energy: -322.180489 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -59.226 flat angles C4'-P-C4' energy: -68.479 flat angles P-C4'-P energy: -49.649 tors. eta vs tors. theta energy: -90.963 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1056.217418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.217418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.217418 (E_RNA) where: Base-Base interactions energy: -599.822 where: short stacking energy: -259.186 Base-Backbone interact. energy: -1.163 local terms energy: -311.232009 where: bonds (distance) C4'-P energy: -58.908 bonds (distance) P-C4' energy: -59.705 flat angles C4'-P-C4' energy: -67.271 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -82.124 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1010.210558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.210558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.810558 (E_RNA) where: Base-Base interactions energy: -572.846 where: short stacking energy: -268.390 Base-Backbone interact. energy: -0.153 local terms energy: -296.811932 where: bonds (distance) C4'-P energy: -54.376 bonds (distance) P-C4' energy: -57.526 flat angles C4'-P-C4' energy: -63.686 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -76.324 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1000.291352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.291352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.291352 (E_RNA) where: Base-Base interactions energy: -572.304 where: short stacking energy: -243.863 Base-Backbone interact. energy: -0.557 local terms energy: -283.430694 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -64.686 flat angles P-C4'-P energy: -44.992 tors. eta vs tors. theta energy: -73.352 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -939.651261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.651261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.251261 (E_RNA) where: Base-Base interactions energy: -528.071 where: short stacking energy: -211.354 Base-Backbone interact. energy: -0.409 local terms energy: -270.771236 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -59.939 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -66.797 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -915.562930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.562930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.162930 (E_RNA) where: Base-Base interactions energy: -521.664 where: short stacking energy: -224.192 Base-Backbone interact. energy: -0.733 local terms energy: -252.766314 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -64.272 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -852.820997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.820997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.620997 (E_RNA) where: Base-Base interactions energy: -476.214 where: short stacking energy: -196.136 Base-Backbone interact. energy: 3.771 local terms energy: -238.177469 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -59.162 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -55.296 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -824.829375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.829375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.629375 (E_RNA) where: Base-Base interactions energy: -476.508 where: short stacking energy: -172.326 Base-Backbone interact. energy: 1.114 local terms energy: -207.235604 where: bonds (distance) C4'-P energy: -55.145 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -751.841851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.841851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.641851 (E_RNA) where: Base-Base interactions energy: -412.905 where: short stacking energy: -170.661 Base-Backbone interact. energy: 5.694 local terms energy: -211.430743 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -43.999 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: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -759.327786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.327786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.727786 (E_RNA) where: Base-Base interactions energy: -416.697 where: short stacking energy: -167.920 Base-Backbone interact. energy: -1.318 local terms energy: -202.713168 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1090.019892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.019892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.019892 (E_RNA) where: Base-Base interactions energy: -647.291 where: short stacking energy: -281.535 Base-Backbone interact. energy: 0.511 local terms energy: -299.240027 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -60.696 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -46.027 tors. eta vs tors. theta energy: -84.968 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1059.606509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.606509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.206509 (E_RNA) where: Base-Base interactions energy: -620.743 where: short stacking energy: -264.790 Base-Backbone interact. energy: -1.007 local terms energy: -297.456591 where: bonds (distance) C4'-P energy: -57.163 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -63.411 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -81.313 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -993.989966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.989966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.589966 (E_RNA) where: Base-Base interactions energy: -564.197 where: short stacking energy: -269.804 Base-Backbone interact. energy: 2.543 local terms energy: -291.936060 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -59.514 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -81.782 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -993.054281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.054281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.654281 (E_RNA) where: Base-Base interactions energy: -580.655 where: short stacking energy: -253.032 Base-Backbone interact. energy: -0.126 local terms energy: -271.872619 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -57.497 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -77.203 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -955.840009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.840009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.640009 (E_RNA) where: Base-Base interactions energy: -554.382 where: short stacking energy: -220.681 Base-Backbone interact. energy: -0.478 local terms energy: -258.780676 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -63.116 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -912.781650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.781650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.181650 (E_RNA) where: Base-Base interactions energy: -528.302 where: short stacking energy: -231.022 Base-Backbone interact. energy: -0.785 local terms energy: -245.094206 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -61.905 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -64.578 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -856.817807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.817807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.417807 (E_RNA) where: Base-Base interactions energy: -489.088 where: short stacking energy: -203.972 Base-Backbone interact. energy: -1.879 local terms energy: -225.450397 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -53.487 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -816.596105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.596105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.596105 (E_RNA) where: Base-Base interactions energy: -451.565 where: short stacking energy: -179.077 Base-Backbone interact. energy: 0.490 local terms energy: -221.521043 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -754.170968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.170968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.770968 (E_RNA) where: Base-Base interactions energy: -407.296 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.388 local terms energy: -215.087310 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -57.679 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -714.350690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.350690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.150690 (E_RNA) where: Base-Base interactions energy: -388.733 where: short stacking energy: -136.167 Base-Backbone interact. energy: -0.395 local terms energy: -183.022567 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1103.114428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.114428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.114428 (E_RNA) where: Base-Base interactions energy: -637.204 where: short stacking energy: -278.129 Base-Backbone interact. energy: -0.981 local terms energy: -320.929428 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -70.916 flat angles P-C4'-P energy: -46.849 tors. eta vs tors. theta energy: -89.401 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1059.099213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.099213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.099213 (E_RNA) where: Base-Base interactions energy: -625.360 where: short stacking energy: -265.156 Base-Backbone interact. energy: 0.999 local terms energy: -290.738335 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -58.859 flat angles C4'-P-C4' energy: -61.145 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -84.709 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -989.671078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.671078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.271078 (E_RNA) where: Base-Base interactions energy: -563.506 where: short stacking energy: -251.061 Base-Backbone interact. energy: -0.704 local terms energy: -285.060705 where: bonds (distance) C4'-P energy: -55.328 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -57.659 flat angles P-C4'-P energy: -43.608 tors. eta vs tors. theta energy: -71.707 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -994.269263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.269263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.269263 (E_RNA) where: Base-Base interactions energy: -575.845 where: short stacking energy: -248.914 Base-Backbone interact. energy: -0.687 local terms energy: -273.737427 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -80.608 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -947.122850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.122850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.722850 (E_RNA) where: Base-Base interactions energy: -520.006 where: short stacking energy: -241.877 Base-Backbone interact. energy: 1.541 local terms energy: -288.257481 where: bonds (distance) C4'-P energy: -50.876 bonds (distance) P-C4' energy: -62.628 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -75.717 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -953.861594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.861594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.661594 (E_RNA) where: Base-Base interactions energy: -551.990 where: short stacking energy: -244.586 Base-Backbone interact. energy: 1.642 local terms energy: -261.312831 where: bonds (distance) C4'-P energy: -55.253 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -74.998 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -822.930787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.930787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.930787 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -193.901 Base-Backbone interact. energy: 2.192 local terms energy: -243.739426 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -827.507448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.507448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.307448 (E_RNA) where: Base-Base interactions energy: -478.549 where: short stacking energy: -210.910 Base-Backbone interact. energy: 1.197 local terms energy: -207.955549 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -785.883613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.883613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.883613 (E_RNA) where: Base-Base interactions energy: -420.794 where: short stacking energy: -189.240 Base-Backbone interact. energy: -0.436 local terms energy: -229.653773 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -753.147230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.147230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.147230 (E_RNA) where: Base-Base interactions energy: -411.861 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.650 local terms energy: -205.636327 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1092.557793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.557793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.557793 (E_RNA) where: Base-Base interactions energy: -638.210 where: short stacking energy: -297.040 Base-Backbone interact. energy: 1.374 local terms energy: -311.722254 where: bonds (distance) C4'-P energy: -60.447 bonds (distance) P-C4' energy: -56.799 flat angles C4'-P-C4' energy: -65.907 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -89.693 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1062.622245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.622245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.422245 (E_RNA) where: Base-Base interactions energy: -627.477 where: short stacking energy: -257.204 Base-Backbone interact. energy: -0.641 local terms energy: -292.303986 where: bonds (distance) C4'-P energy: -58.863 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -63.572 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -75.372 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1011.922478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.922478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.922478 (E_RNA) where: Base-Base interactions energy: -580.815 where: short stacking energy: -261.047 Base-Backbone interact. energy: -0.082 local terms energy: -287.025759 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -40.423 tors. eta vs tors. theta energy: -82.141 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -981.341843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.341843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.141843 (E_RNA) where: Base-Base interactions energy: -564.754 where: short stacking energy: -218.374 Base-Backbone interact. energy: 0.615 local terms energy: -275.003293 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -62.839 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -46.307 tors. eta vs tors. theta energy: -64.784 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -909.814926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.814926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.814926 (E_RNA) where: Base-Base interactions energy: -500.715 where: short stacking energy: -210.614 Base-Backbone interact. energy: -1.140 local terms energy: -263.960113 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -57.610 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -63.996 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -926.951915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.951915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.551915 (E_RNA) where: Base-Base interactions energy: -532.300 where: short stacking energy: -222.446 Base-Backbone interact. energy: -0.144 local terms energy: -254.108132 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -67.191 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -836.512818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.512818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.912818 (E_RNA) where: Base-Base interactions energy: -477.275 where: short stacking energy: -217.020 Base-Backbone interact. energy: 1.489 local terms energy: -222.126670 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -55.470 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -797.818990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.818990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.618990 (E_RNA) where: Base-Base interactions energy: -444.247 where: short stacking energy: -188.884 Base-Backbone interact. energy: -1.416 local terms energy: -209.956360 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -778.062210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.062210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.062210 (E_RNA) where: Base-Base interactions energy: -432.969 where: short stacking energy: -183.221 Base-Backbone interact. energy: 0.010 local terms energy: -210.103249 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -46.446 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: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -747.763512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.763512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.763512 (E_RNA) where: Base-Base interactions energy: -416.546 where: short stacking energy: -163.191 Base-Backbone interact. energy: -2.901 local terms energy: -184.316876 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1066.577981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.577981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.577981 (E_RNA) where: Base-Base interactions energy: -630.114 where: short stacking energy: -273.126 Base-Backbone interact. energy: -1.182 local terms energy: -291.281885 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -44.657 tors. eta vs tors. theta energy: -87.461 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1063.022302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.022302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.622302 (E_RNA) where: Base-Base interactions energy: -625.752 where: short stacking energy: -284.405 Base-Backbone interact. energy: -0.467 local terms energy: -296.403283 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -61.491 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -89.514 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1005.642827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.642827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.242827 (E_RNA) where: Base-Base interactions energy: -588.926 where: short stacking energy: -253.197 Base-Backbone interact. energy: -1.246 local terms energy: -275.070819 where: bonds (distance) C4'-P energy: -53.467 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -75.447 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -977.190943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.190943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.990943 (E_RNA) where: Base-Base interactions energy: -562.117 where: short stacking energy: -242.892 Base-Backbone interact. energy: -1.838 local terms energy: -271.035576 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -68.235 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -960.582369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.582369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.582369 (E_RNA) where: Base-Base interactions energy: -553.100 where: short stacking energy: -237.326 Base-Backbone interact. energy: -0.477 local terms energy: -272.004827 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -57.865 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -72.726 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -924.741391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.741391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.741391 (E_RNA) where: Base-Base interactions energy: -519.027 where: short stacking energy: -233.830 Base-Backbone interact. energy: -0.598 local terms energy: -261.115877 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -61.721 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -71.235 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -824.147221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.147221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.747221 (E_RNA) where: Base-Base interactions energy: -450.769 where: short stacking energy: -180.682 Base-Backbone interact. energy: -0.528 local terms energy: -232.450353 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -60.960 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -796.409897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.409897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.409897 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -175.214 Base-Backbone interact. energy: -0.224 local terms energy: -223.556368 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -722.215730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.215730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.415730 (E_RNA) where: Base-Base interactions energy: -405.385 where: short stacking energy: -172.772 Base-Backbone interact. energy: 2.991 local terms energy: -183.022282 where: bonds (distance) C4'-P energy: -53.648 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -45.398 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: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -755.454329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.454329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.054329 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -166.076 Base-Backbone interact. energy: 0.292 local terms energy: -200.783667 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -54.930 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1074.819267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.819267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.819267 (E_RNA) where: Base-Base interactions energy: -615.388 where: short stacking energy: -278.193 Base-Backbone interact. energy: -0.926 local terms energy: -314.505280 where: bonds (distance) C4'-P energy: -57.746 bonds (distance) P-C4' energy: -61.579 flat angles C4'-P-C4' energy: -67.060 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -83.528 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1069.537612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.537612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.337612 (E_RNA) where: Base-Base interactions energy: -621.381 where: short stacking energy: -275.606 Base-Backbone interact. energy: -0.962 local terms energy: -304.994567 where: bonds (distance) C4'-P energy: -64.260 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -64.216 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -87.703 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1007.324840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.324840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.324840 (E_RNA) where: Base-Base interactions energy: -583.147 where: short stacking energy: -256.429 Base-Backbone interact. energy: -0.293 local terms energy: -279.885176 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -63.324 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -74.991 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -980.237345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.237345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.837345 (E_RNA) where: Base-Base interactions energy: -555.314 where: short stacking energy: -251.178 Base-Backbone interact. energy: 0.297 local terms energy: -284.820678 where: bonds (distance) C4'-P energy: -58.607 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -58.788 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -77.101 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -961.104889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.104889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.904889 (E_RNA) where: Base-Base interactions energy: -559.857 where: short stacking energy: -246.688 Base-Backbone interact. energy: -1.983 local terms energy: -257.065220 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -70.937 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -908.103046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.103046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.303046 (E_RNA) where: Base-Base interactions energy: -498.270 where: short stacking energy: -221.428 Base-Backbone interact. energy: 2.078 local terms energy: -275.110867 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -71.340 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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -825.650556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.650556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.250556 (E_RNA) where: Base-Base interactions energy: -453.623 where: short stacking energy: -198.140 Base-Backbone interact. energy: 1.216 local terms energy: -232.842850 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -57.134 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -838.207178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.207178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.607178 (E_RNA) where: Base-Base interactions energy: -471.376 where: short stacking energy: -198.495 Base-Backbone interact. energy: -0.928 local terms energy: -227.302432 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -53.476 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -736.465442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.465442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.065442 (E_RNA) where: Base-Base interactions energy: -392.211 where: short stacking energy: -158.048 Base-Backbone interact. energy: 2.933 local terms energy: -215.787145 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -775.157372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.157372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.357372 (E_RNA) where: Base-Base interactions energy: -426.320 where: short stacking energy: -185.670 Base-Backbone interact. energy: -0.777 local terms energy: -211.260689 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -47.284 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: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1093.492412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.492412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.492412 (E_RNA) where: Base-Base interactions energy: -646.472 where: short stacking energy: -285.985 Base-Backbone interact. energy: -0.164 local terms energy: -302.855687 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -57.520 flat angles C4'-P-C4' energy: -66.227 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -88.762 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1066.398537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.398537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.998537 (E_RNA) where: Base-Base interactions energy: -632.927 where: short stacking energy: -276.925 Base-Backbone interact. energy: -0.824 local terms energy: -292.247649 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -61.298 flat angles P-C4'-P energy: -49.657 tors. eta vs tors. theta energy: -84.562 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1008.616274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.616274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.416274 (E_RNA) where: Base-Base interactions energy: -583.768 where: short stacking energy: -280.929 Base-Backbone interact. energy: -0.344 local terms energy: -282.303498 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -75.315 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1002.580003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.580003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.180003 (E_RNA) where: Base-Base interactions energy: -579.420 where: short stacking energy: -267.999 Base-Backbone interact. energy: -0.492 local terms energy: -282.267772 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -84.636 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -949.500072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.500072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.500072 (E_RNA) where: Base-Base interactions energy: -518.781 where: short stacking energy: -217.461 Base-Backbone interact. energy: 0.563 local terms energy: -287.282063 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -57.272 flat angles C4'-P-C4' energy: -61.719 flat angles P-C4'-P energy: -50.183 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -969.869507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.869507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.469507 (E_RNA) where: Base-Base interactions energy: -541.907 where: short stacking energy: -246.064 Base-Backbone interact. energy: -0.586 local terms energy: -286.975827 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -54.714 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -81.580 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -882.923792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.923792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.923792 (E_RNA) where: Base-Base interactions energy: -490.619 where: short stacking energy: -215.053 Base-Backbone interact. energy: -1.251 local terms energy: -247.053669 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -51.738 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -58.067 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -804.214846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.214846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.414846 (E_RNA) where: Base-Base interactions energy: -435.367 where: short stacking energy: -192.851 Base-Backbone interact. energy: -1.723 local terms energy: -230.325367 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -50.511 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: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -792.034402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.034402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.634402 (E_RNA) where: Base-Base interactions energy: -428.524 where: short stacking energy: -172.951 Base-Backbone interact. energy: -2.421 local terms energy: -220.689572 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -700.136594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.136594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.136594 (E_RNA) where: Base-Base interactions energy: -378.602 where: short stacking energy: -152.851 Base-Backbone interact. energy: 0.621 local terms energy: -196.154664 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -30.630 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: 217 Temperature: 0.900000 Total energy: -1094.897611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.897611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.697611 (E_RNA) where: Base-Base interactions energy: -630.389 where: short stacking energy: -282.085 Base-Backbone interact. energy: -0.641 local terms energy: -321.667395 where: bonds (distance) C4'-P energy: -63.216 bonds (distance) P-C4' energy: -58.511 flat angles C4'-P-C4' energy: -62.355 flat angles P-C4'-P energy: -44.608 tors. eta vs tors. theta energy: -92.977 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1059.429951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.429951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.429951 (E_RNA) where: Base-Base interactions energy: -616.995 where: short stacking energy: -270.132 Base-Backbone interact. energy: 0.725 local terms energy: -299.159993 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -62.413 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -86.892 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1003.157383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.157383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.957383 (E_RNA) where: Base-Base interactions energy: -572.594 where: short stacking energy: -260.539 Base-Backbone interact. energy: -0.446 local terms energy: -287.917337 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -62.074 flat angles P-C4'-P energy: -44.725 tors. eta vs tors. theta energy: -75.787 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1014.682309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.682309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.682309 (E_RNA) where: Base-Base interactions energy: -577.719 where: short stacking energy: -258.038 Base-Backbone interact. energy: -0.793 local terms energy: -292.169897 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -56.946 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -81.693 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -922.229827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.229827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.829827 (E_RNA) where: Base-Base interactions energy: -498.894 where: short stacking energy: -223.161 Base-Backbone interact. energy: -0.186 local terms energy: -282.750620 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -74.555 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -912.722383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.722383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.722383 (E_RNA) where: Base-Base interactions energy: -507.024 where: short stacking energy: -220.549 Base-Backbone interact. energy: -0.597 local terms energy: -261.101341 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -61.684 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -70.246 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -868.760491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.760491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.560491 (E_RNA) where: Base-Base interactions energy: -498.552 where: short stacking energy: -218.038 Base-Backbone interact. energy: 0.641 local terms energy: -228.648879 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -54.651 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -826.828134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.828134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.428134 (E_RNA) where: Base-Base interactions energy: -454.980 where: short stacking energy: -197.752 Base-Backbone interact. energy: -0.167 local terms energy: -231.281413 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -748.922623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.922623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.122623 (E_RNA) where: Base-Base interactions energy: -402.112 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.680 local terms energy: -209.330771 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -40.482 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: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -705.096031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.096031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.296031 (E_RNA) where: Base-Base interactions energy: -388.166 where: short stacking energy: -147.223 Base-Backbone interact. energy: 0.608 local terms energy: -189.738195 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -36.375 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: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1080.748762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.748762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.548762 (E_RNA) where: Base-Base interactions energy: -623.835 where: short stacking energy: -286.857 Base-Backbone interact. energy: -0.904 local terms energy: -313.809971 where: bonds (distance) C4'-P energy: -60.328 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -69.322 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -87.549 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1076.546077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.546077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.346077 (E_RNA) where: Base-Base interactions energy: -625.875 where: short stacking energy: -286.843 Base-Backbone interact. energy: 0.830 local terms energy: -309.301722 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -56.161 flat angles C4'-P-C4' energy: -67.628 flat angles P-C4'-P energy: -45.379 tors. eta vs tors. theta energy: -89.644 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1017.685926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.685926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.685926 (E_RNA) where: Base-Base interactions energy: -593.550 where: short stacking energy: -242.464 Base-Backbone interact. energy: -1.705 local terms energy: -278.430940 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -58.814 flat angles C4'-P-C4' energy: -65.473 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -72.639 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -988.994898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.994898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.794898 (E_RNA) where: Base-Base interactions energy: -562.224 where: short stacking energy: -251.151 Base-Backbone interact. energy: -0.321 local terms energy: -284.250460 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -84.252 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -945.546310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.546310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.146310 (E_RNA) where: Base-Base interactions energy: -536.630 where: short stacking energy: -235.869 Base-Backbone interact. energy: -0.395 local terms energy: -268.120988 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -44.975 tors. eta vs tors. theta energy: -79.580 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -921.374544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.374544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.974544 (E_RNA) where: Base-Base interactions energy: -513.388 where: short stacking energy: -224.886 Base-Backbone interact. energy: -1.349 local terms energy: -266.238023 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -65.727 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -861.436621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.436621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.236621 (E_RNA) where: Base-Base interactions energy: -483.226 where: short stacking energy: -220.032 Base-Backbone interact. energy: -1.192 local terms energy: -234.819113 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -61.715 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -815.638534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.638534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.438534 (E_RNA) where: Base-Base interactions energy: -450.735 where: short stacking energy: -192.333 Base-Backbone interact. energy: 1.614 local terms energy: -224.317960 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -758.701811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.701811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.501811 (E_RNA) where: Base-Base interactions energy: -404.589 where: short stacking energy: -160.184 Base-Backbone interact. energy: -3.005 local terms energy: -208.907850 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -741.206890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.206890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.406890 (E_RNA) where: Base-Base interactions energy: -401.884 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.064 local terms energy: -211.458839 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -40.670 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: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1082.858877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.858877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.458877 (E_RNA) where: Base-Base interactions energy: -628.123 where: short stacking energy: -287.265 Base-Backbone interact. energy: -0.188 local terms energy: -314.148336 where: bonds (distance) C4'-P energy: -60.015 bonds (distance) P-C4' energy: -63.277 flat angles C4'-P-C4' energy: -56.651 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -92.127 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1078.962355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.962355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.762355 (E_RNA) where: Base-Base interactions energy: -632.196 where: short stacking energy: -287.568 Base-Backbone interact. energy: -0.473 local terms energy: -304.093335 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -57.116 flat angles C4'-P-C4' energy: -65.522 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -94.417 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1050.292478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.292478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.292478 (E_RNA) where: Base-Base interactions energy: -617.834 where: short stacking energy: -260.724 Base-Backbone interact. energy: -0.364 local terms energy: -288.094629 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -64.946 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -82.893 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -995.693050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.693050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.693050 (E_RNA) where: Base-Base interactions energy: -546.436 where: short stacking energy: -248.709 Base-Backbone interact. energy: -1.126 local terms energy: -304.130656 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -63.770 flat angles P-C4'-P energy: -51.548 tors. eta vs tors. theta energy: -78.717 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -945.996061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.996061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.796061 (E_RNA) where: Base-Base interactions energy: -540.483 where: short stacking energy: -227.105 Base-Backbone interact. energy: 1.547 local terms energy: -264.860901 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -70.829 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -890.457898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.457898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.857898 (E_RNA) where: Base-Base interactions energy: -499.426 where: short stacking energy: -225.438 Base-Backbone interact. energy: 3.185 local terms energy: -255.617403 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -62.496 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -876.351674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.351674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.551674 (E_RNA) where: Base-Base interactions energy: -501.770 where: short stacking energy: -207.764 Base-Backbone interact. energy: -0.625 local terms energy: -237.156688 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -60.205 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -795.445603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.445603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.245603 (E_RNA) where: Base-Base interactions energy: -439.844 where: short stacking energy: -175.972 Base-Backbone interact. energy: -0.718 local terms energy: -212.684046 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -790.713397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.713397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.913397 (E_RNA) where: Base-Base interactions energy: -448.405 where: short stacking energy: -167.688 Base-Backbone interact. energy: 0.007 local terms energy: -205.514620 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -725.513574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.513574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.313574 (E_RNA) where: Base-Base interactions energy: -381.188 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.996 local terms energy: -201.129901 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1089.812848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.812848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.612848 (E_RNA) where: Base-Base interactions energy: -631.106 where: short stacking energy: -290.344 Base-Backbone interact. energy: -2.335 local terms energy: -314.171447 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -62.259 flat angles C4'-P-C4' energy: -65.991 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -88.788 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1062.791629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.791629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.591629 (E_RNA) where: Base-Base interactions energy: -627.205 where: short stacking energy: -282.627 Base-Backbone interact. energy: -0.683 local terms energy: -292.703819 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -62.028 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -90.797 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1042.265150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.265150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.265150 (E_RNA) where: Base-Base interactions energy: -605.888 where: short stacking energy: -260.086 Base-Backbone interact. energy: -0.807 local terms energy: -291.569991 where: bonds (distance) C4'-P energy: -59.366 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -62.147 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -83.565 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -960.317768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.317768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.317768 (E_RNA) where: Base-Base interactions energy: -543.334 where: short stacking energy: -240.888 Base-Backbone interact. energy: 1.471 local terms energy: -274.454719 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -66.046 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -66.831 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -968.335170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.335170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.335170 (E_RNA) where: Base-Base interactions energy: -537.617 where: short stacking energy: -233.786 Base-Backbone interact. energy: -0.849 local terms energy: -285.869454 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -62.287 flat angles C4'-P-C4' energy: -61.024 flat angles P-C4'-P energy: -41.853 tors. eta vs tors. theta energy: -70.543 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -891.572426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.572426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.172426 (E_RNA) where: Base-Base interactions energy: -494.888 where: short stacking energy: -216.842 Base-Backbone interact. energy: -0.408 local terms energy: -255.876483 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -61.940 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -64.555 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -896.113590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.113590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.513590 (E_RNA) where: Base-Base interactions energy: -492.453 where: short stacking energy: -220.344 Base-Backbone interact. energy: -0.916 local terms energy: -264.144910 where: bonds (distance) C4'-P energy: -54.789 bonds (distance) P-C4' energy: -58.190 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -66.770 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -823.445527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.445527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.445527 (E_RNA) where: Base-Base interactions energy: -458.572 where: short stacking energy: -187.323 Base-Backbone interact. energy: -0.606 local terms energy: -220.267528 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -55.623 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -830.572311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.572311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.572311 (E_RNA) where: Base-Base interactions energy: -441.941 where: short stacking energy: -193.026 Base-Backbone interact. energy: -0.002 local terms energy: -244.628841 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -62.308 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -725.714389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.714389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.114389 (E_RNA) where: Base-Base interactions energy: -382.832 where: short stacking energy: -153.802 Base-Backbone interact. energy: -1.034 local terms energy: -203.248365 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1089.521628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.521628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.521628 (E_RNA) where: Base-Base interactions energy: -646.674 where: short stacking energy: -295.072 Base-Backbone interact. energy: 0.216 local terms energy: -299.062972 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -45.354 tors. eta vs tors. theta energy: -86.436 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1056.302057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.302057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.302057 (E_RNA) where: Base-Base interactions energy: -611.955 where: short stacking energy: -271.008 Base-Backbone interact. energy: 0.200 local terms energy: -300.547546 where: bonds (distance) C4'-P energy: -54.900 bonds (distance) P-C4' energy: -57.070 flat angles C4'-P-C4' energy: -61.052 flat angles P-C4'-P energy: -41.602 tors. eta vs tors. theta energy: -85.923 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1031.357692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.357692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.157692 (E_RNA) where: Base-Base interactions energy: -603.575 where: short stacking energy: -267.683 Base-Backbone interact. energy: -1.058 local terms energy: -284.525478 where: bonds (distance) C4'-P energy: -60.139 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -57.973 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -78.103 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -956.032951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.032951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.832951 (E_RNA) where: Base-Base interactions energy: -536.284 where: short stacking energy: -232.964 Base-Backbone interact. energy: -0.157 local terms energy: -277.391877 where: bonds (distance) C4'-P energy: -53.319 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -76.495 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -956.181808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.181808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.181808 (E_RNA) where: Base-Base interactions energy: -544.675 where: short stacking energy: -240.644 Base-Backbone interact. energy: 0.440 local terms energy: -267.946773 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -75.283 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -916.031911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.031911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.631911 (E_RNA) where: Base-Base interactions energy: -548.530 where: short stacking energy: -241.972 Base-Backbone interact. energy: 0.973 local terms energy: -228.074970 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -65.417 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -879.400740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.400740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.200740 (E_RNA) where: Base-Base interactions energy: -478.236 where: short stacking energy: -219.720 Base-Backbone interact. energy: 1.561 local terms energy: -260.525683 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -57.410 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -67.031 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -839.716789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.716789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.516789 (E_RNA) where: Base-Base interactions energy: -476.969 where: short stacking energy: -209.132 Base-Backbone interact. energy: -0.380 local terms energy: -220.167865 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -61.090 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -796.510835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.510835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.310835 (E_RNA) where: Base-Base interactions energy: -451.485 where: short stacking energy: -193.370 Base-Backbone interact. energy: 0.644 local terms energy: -203.469207 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -746.416550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.416550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.016550 (E_RNA) where: Base-Base interactions energy: -409.132 where: short stacking energy: -178.059 Base-Backbone interact. energy: -0.749 local terms energy: -196.135862 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1080.639683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.639683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.639683 (E_RNA) where: Base-Base interactions energy: -638.345 where: short stacking energy: -268.285 Base-Backbone interact. energy: -1.227 local terms energy: -297.067229 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -65.067 flat angles P-C4'-P energy: -45.578 tors. eta vs tors. theta energy: -84.357 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1070.218854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.218854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.218854 (E_RNA) where: Base-Base interactions energy: -630.609 where: short stacking energy: -274.896 Base-Backbone interact. energy: -1.151 local terms energy: -294.458606 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -83.307 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1041.784635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.784635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.784635 (E_RNA) where: Base-Base interactions energy: -586.170 where: short stacking energy: -270.497 Base-Backbone interact. energy: 0.761 local terms energy: -312.375816 where: bonds (distance) C4'-P energy: -60.064 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -69.245 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -85.942 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -957.639954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.639954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.439954 (E_RNA) where: Base-Base interactions energy: -549.160 where: short stacking energy: -256.975 Base-Backbone interact. energy: -0.754 local terms energy: -265.526008 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -78.291 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -947.738977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.738977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.738977 (E_RNA) where: Base-Base interactions energy: -521.460 where: short stacking energy: -238.268 Base-Backbone interact. energy: -0.781 local terms energy: -281.498461 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -63.682 flat angles P-C4'-P energy: -45.722 tors. eta vs tors. theta energy: -72.363 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -934.480709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.480709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.080709 (E_RNA) where: Base-Base interactions energy: -533.642 where: short stacking energy: -237.080 Base-Backbone interact. energy: -0.685 local terms energy: -259.754265 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -62.056 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -65.778 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -898.597001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.597001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.397001 (E_RNA) where: Base-Base interactions energy: -506.975 where: short stacking energy: -222.011 Base-Backbone interact. energy: 0.061 local terms energy: -249.482837 where: bonds (distance) C4'-P energy: -52.405 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -71.394 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -846.545008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.545008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.545008 (E_RNA) where: Base-Base interactions energy: -464.213 where: short stacking energy: -198.323 Base-Backbone interact. energy: -0.498 local terms energy: -237.833956 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -56.840 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -787.303156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.303156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.303156 (E_RNA) where: Base-Base interactions energy: -432.240 where: short stacking energy: -176.486 Base-Backbone interact. energy: -0.960 local terms energy: -210.103047 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -729.071933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.071933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.071933 (E_RNA) where: Base-Base interactions energy: -393.807 where: short stacking energy: -161.358 Base-Backbone interact. energy: -1.600 local terms energy: -198.665610 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -27.623 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: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1091.300450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.300450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.300450 (E_RNA) where: Base-Base interactions energy: -636.782 where: short stacking energy: -291.202 Base-Backbone interact. energy: -0.205 local terms energy: -310.312704 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -66.890 flat angles P-C4'-P energy: -43.635 tors. eta vs tors. theta energy: -95.887 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1057.514539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.514539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.314539 (E_RNA) where: Base-Base interactions energy: -616.714 where: short stacking energy: -271.352 Base-Backbone interact. energy: -0.398 local terms energy: -298.202908 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -63.797 flat angles P-C4'-P energy: -47.071 tors. eta vs tors. theta energy: -87.434 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1053.319551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.319551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.319551 (E_RNA) where: Base-Base interactions energy: -607.074 where: short stacking energy: -266.710 Base-Backbone interact. energy: 0.995 local terms energy: -303.241435 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -59.729 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -44.628 tors. eta vs tors. theta energy: -88.901 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -954.134017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.134017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.934017 (E_RNA) where: Base-Base interactions energy: -535.638 where: short stacking energy: -231.341 Base-Backbone interact. energy: 0.021 local terms energy: -276.316255 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -57.425 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -72.177 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -940.670081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.670081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.270081 (E_RNA) where: Base-Base interactions energy: -548.251 where: short stacking energy: -236.344 Base-Backbone interact. energy: -0.282 local terms energy: -251.736260 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -68.411 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -908.288294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.288294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.088294 (E_RNA) where: Base-Base interactions energy: -509.202 where: short stacking energy: -218.236 Base-Backbone interact. energy: -0.259 local terms energy: -256.627814 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -63.634 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -874.677834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.677834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.677834 (E_RNA) where: Base-Base interactions energy: -479.548 where: short stacking energy: -210.238 Base-Backbone interact. energy: -0.301 local terms energy: -250.829462 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -52.341 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -58.701 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -817.855754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.855754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.855754 (E_RNA) where: Base-Base interactions energy: -445.610 where: short stacking energy: -188.122 Base-Backbone interact. energy: 1.084 local terms energy: -229.329691 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -756.940375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.940375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.340375 (E_RNA) where: Base-Base interactions energy: -428.025 where: short stacking energy: -169.440 Base-Backbone interact. energy: 1.383 local terms energy: -191.697687 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -722.012860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.012860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.612860 (E_RNA) where: Base-Base interactions energy: -376.747 where: short stacking energy: -149.141 Base-Backbone interact. energy: -1.346 local terms energy: -203.520085 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1088.256093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.256093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.256093 (E_RNA) where: Base-Base interactions energy: -639.558 where: short stacking energy: -280.639 Base-Backbone interact. energy: -1.661 local terms energy: -303.037371 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -57.527 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -90.131 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1073.899433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.899433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.699433 (E_RNA) where: Base-Base interactions energy: -635.079 where: short stacking energy: -278.384 Base-Backbone interact. energy: 0.246 local terms energy: -296.865967 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -61.162 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -90.411 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1050.471157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.471157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.271157 (E_RNA) where: Base-Base interactions energy: -607.397 where: short stacking energy: -282.770 Base-Backbone interact. energy: -0.574 local terms energy: -300.300067 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -67.358 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -87.254 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -959.599626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.599626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.599626 (E_RNA) where: Base-Base interactions energy: -546.794 where: short stacking energy: -245.196 Base-Backbone interact. energy: 0.239 local terms energy: -269.045073 where: bonds (distance) C4'-P energy: -56.844 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -69.830 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -938.203524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.203524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.003524 (E_RNA) where: Base-Base interactions energy: -542.748 where: short stacking energy: -226.428 Base-Backbone interact. energy: -0.668 local terms energy: -252.587477 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -42.276 tors. eta vs tors. theta energy: -65.452 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -918.699374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.699374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.499374 (E_RNA) where: Base-Base interactions energy: -509.918 where: short stacking energy: -225.901 Base-Backbone interact. energy: 0.984 local terms energy: -267.565007 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -54.427 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -68.187 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -912.623053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.623053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.223053 (E_RNA) where: Base-Base interactions energy: -503.245 where: short stacking energy: -215.835 Base-Backbone interact. energy: -0.166 local terms energy: -268.812774 where: bonds (distance) C4'-P energy: -56.071 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -62.376 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -67.361 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -796.321516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.321516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.921516 (E_RNA) where: Base-Base interactions energy: -455.852 where: short stacking energy: -177.002 Base-Backbone interact. energy: 0.387 local terms energy: -200.455918 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -799.406236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.406236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.006236 (E_RNA) where: Base-Base interactions energy: -439.881 where: short stacking energy: -168.698 Base-Backbone interact. energy: -1.293 local terms energy: -217.832569 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -735.987829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.987829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.787829 (E_RNA) where: Base-Base interactions energy: -392.209 where: short stacking energy: -152.319 Base-Backbone interact. energy: 1.206 local terms energy: -202.785117 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1102.729066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.729066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.529066 (E_RNA) where: Base-Base interactions energy: -657.046 where: short stacking energy: -287.798 Base-Backbone interact. energy: -0.471 local terms energy: -303.011892 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -64.903 flat angles P-C4'-P energy: -43.539 tors. eta vs tors. theta energy: -91.750 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1052.962944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.962944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.962944 (E_RNA) where: Base-Base interactions energy: -594.568 where: short stacking energy: -281.664 Base-Backbone interact. energy: -0.974 local terms energy: -313.420577 where: bonds (distance) C4'-P energy: -58.902 bonds (distance) P-C4' energy: -63.057 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -46.088 tors. eta vs tors. theta energy: -88.501 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1041.775159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.775159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.575159 (E_RNA) where: Base-Base interactions energy: -604.276 where: short stacking energy: -269.391 Base-Backbone interact. energy: -2.771 local terms energy: -292.528010 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -61.684 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -87.462 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -965.179824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.179824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.979824 (E_RNA) where: Base-Base interactions energy: -545.220 where: short stacking energy: -241.409 Base-Backbone interact. energy: -0.725 local terms energy: -277.034100 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -71.182 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -928.832860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.832860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.632860 (E_RNA) where: Base-Base interactions energy: -533.427 where: short stacking energy: -243.239 Base-Backbone interact. energy: -0.331 local terms energy: -252.874957 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -59.901 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -895.383378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.383378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.183378 (E_RNA) where: Base-Base interactions energy: -491.094 where: short stacking energy: -212.334 Base-Backbone interact. energy: 0.492 local terms energy: -262.580915 where: bonds (distance) C4'-P energy: -56.986 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -66.832 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -825.714492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.714492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.314492 (E_RNA) where: Base-Base interactions energy: -445.640 where: short stacking energy: -190.944 Base-Backbone interact. energy: -0.050 local terms energy: -239.624492 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -803.395697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.395697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.795697 (E_RNA) where: Base-Base interactions energy: -458.500 where: short stacking energy: -189.895 Base-Backbone interact. energy: -0.932 local terms energy: -205.363838 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -778.518220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.518220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.518220 (E_RNA) where: Base-Base interactions energy: -439.346 where: short stacking energy: -182.342 Base-Backbone interact. energy: -0.666 local terms energy: -194.505614 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -749.988072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.988072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.788072 (E_RNA) where: Base-Base interactions energy: -398.396 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.091 local terms energy: -209.300548 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1093.519342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.519342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.319342 (E_RNA) where: Base-Base interactions energy: -631.060 where: short stacking energy: -268.393 Base-Backbone interact. energy: 2.615 local terms energy: -322.874451 where: bonds (distance) C4'-P energy: -60.230 bonds (distance) P-C4' energy: -60.702 flat angles C4'-P-C4' energy: -68.216 flat angles P-C4'-P energy: -48.643 tors. eta vs tors. theta energy: -85.083 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1043.485333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.485333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.085333 (E_RNA) where: Base-Base interactions energy: -601.759 where: short stacking energy: -272.925 Base-Backbone interact. energy: -0.471 local terms energy: -300.855193 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -57.662 flat angles C4'-P-C4' energy: -65.682 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -88.229 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1025.715869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.715869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.715869 (E_RNA) where: Base-Base interactions energy: -586.205 where: short stacking energy: -268.524 Base-Backbone interact. energy: 1.277 local terms energy: -296.788030 where: bonds (distance) C4'-P energy: -56.503 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -61.429 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -79.442 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -975.145561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.145561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.945561 (E_RNA) where: Base-Base interactions energy: -552.822 where: short stacking energy: -237.450 Base-Backbone interact. energy: -0.103 local terms energy: -280.020353 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -56.849 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -47.165 tors. eta vs tors. theta energy: -76.617 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -902.726105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.726105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.726105 (E_RNA) where: Base-Base interactions energy: -503.642 where: short stacking energy: -226.699 Base-Backbone interact. energy: -0.193 local terms energy: -254.891105 where: bonds (distance) C4'-P energy: -56.903 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -70.033 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -856.803817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.803817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.403817 (E_RNA) where: Base-Base interactions energy: -475.481 where: short stacking energy: -195.559 Base-Backbone interact. energy: -0.499 local terms energy: -240.423703 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -56.639 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -837.148871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.148871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.748871 (E_RNA) where: Base-Base interactions energy: -460.284 where: short stacking energy: -201.462 Base-Backbone interact. energy: 1.080 local terms energy: -237.545154 where: bonds (distance) C4'-P energy: -53.374 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -58.600 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -801.766791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.766791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.166791 (E_RNA) where: Base-Base interactions energy: -451.021 where: short stacking energy: -183.756 Base-Backbone interact. energy: -0.434 local terms energy: -211.712218 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -802.860371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.860371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.460371 (E_RNA) where: Base-Base interactions energy: -459.455 where: short stacking energy: -198.703 Base-Backbone interact. energy: 2.883 local terms energy: -205.888754 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -759.349390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.349390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.349390 (E_RNA) where: Base-Base interactions energy: -397.139 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.050 local terms energy: -218.160881 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1096.590407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.590407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.590407 (E_RNA) where: Base-Base interactions energy: -640.287 where: short stacking energy: -268.908 Base-Backbone interact. energy: -1.265 local terms energy: -311.038156 where: bonds (distance) C4'-P energy: -58.638 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -69.183 flat angles P-C4'-P energy: -47.993 tors. eta vs tors. theta energy: -81.292 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1053.164732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.164732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.164732 (E_RNA) where: Base-Base interactions energy: -604.222 where: short stacking energy: -271.646 Base-Backbone interact. energy: -2.462 local terms energy: -302.480692 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -62.295 flat angles C4'-P-C4' energy: -67.194 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -86.923 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1009.019722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.019722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.619722 (E_RNA) where: Base-Base interactions energy: -572.187 where: short stacking energy: -256.207 Base-Backbone interact. energy: -0.096 local terms energy: -296.336568 where: bonds (distance) C4'-P energy: -56.295 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -65.670 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -77.904 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -969.520366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.520366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.320366 (E_RNA) where: Base-Base interactions energy: -554.402 where: short stacking energy: -242.062 Base-Backbone interact. energy: -3.477 local terms energy: -269.441506 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -77.338 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -935.955672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.955672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.755672 (E_RNA) where: Base-Base interactions energy: -523.250 where: short stacking energy: -232.069 Base-Backbone interact. energy: 3.081 local terms energy: -273.586472 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -58.134 flat angles C4'-P-C4' energy: -59.601 flat angles P-C4'-P energy: -43.309 tors. eta vs tors. theta energy: -69.615 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -871.186025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.186025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.986025 (E_RNA) where: Base-Base interactions energy: -470.611 where: short stacking energy: -217.267 Base-Backbone interact. energy: 1.103 local terms energy: -259.477755 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -57.522 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -71.604 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -862.991884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.991884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.391884 (E_RNA) where: Base-Base interactions energy: -467.271 where: short stacking energy: -195.401 Base-Backbone interact. energy: 1.766 local terms energy: -258.887062 where: bonds (distance) C4'-P energy: -59.717 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -58.776 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -831.061938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.061938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.661938 (E_RNA) where: Base-Base interactions energy: -464.434 where: short stacking energy: -204.452 Base-Backbone interact. energy: -0.056 local terms energy: -226.171800 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -61.721 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -798.849154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.849154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.649154 (E_RNA) where: Base-Base interactions energy: -433.487 where: short stacking energy: -188.295 Base-Backbone interact. energy: -0.875 local terms energy: -222.287468 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -749.173658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.173658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.373658 (E_RNA) where: Base-Base interactions energy: -411.753 where: short stacking energy: -181.257 Base-Backbone interact. energy: 2.276 local terms energy: -211.896643 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1065.277608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.277608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.877608 (E_RNA) where: Base-Base interactions energy: -640.042 where: short stacking energy: -255.638 Base-Backbone interact. energy: 2.081 local terms energy: -286.917311 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -63.125 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -80.540 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1065.511072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.511072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.511072 (E_RNA) where: Base-Base interactions energy: -611.902 where: short stacking energy: -281.361 Base-Backbone interact. energy: -0.077 local terms energy: -309.532562 where: bonds (distance) C4'-P energy: -56.088 bonds (distance) P-C4' energy: -64.400 flat angles C4'-P-C4' energy: -61.650 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -86.249 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -975.937080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.937080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.737080 (E_RNA) where: Base-Base interactions energy: -555.699 where: short stacking energy: -245.762 Base-Backbone interact. energy: 0.602 local terms energy: -278.639599 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -75.832 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1004.571856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.571856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.371856 (E_RNA) where: Base-Base interactions energy: -572.601 where: short stacking energy: -258.293 Base-Backbone interact. energy: -0.530 local terms energy: -289.241455 where: bonds (distance) C4'-P energy: -56.772 bonds (distance) P-C4' energy: -53.692 flat angles C4'-P-C4' energy: -59.845 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -85.387 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -952.820635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.820635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.420635 (E_RNA) where: Base-Base interactions energy: -534.011 where: short stacking energy: -258.084 Base-Backbone interact. energy: -0.646 local terms energy: -277.763358 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -45.660 tors. eta vs tors. theta energy: -74.634 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -846.290479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.290479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.090479 (E_RNA) where: Base-Base interactions energy: -447.063 where: short stacking energy: -189.742 Base-Backbone interact. energy: -1.742 local terms energy: -255.285323 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -57.717 flat angles P-C4'-P energy: -45.124 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -844.598638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.598638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.198638 (E_RNA) where: Base-Base interactions energy: -469.484 where: short stacking energy: -204.802 Base-Backbone interact. energy: 1.463 local terms energy: -236.177321 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -61.183 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -56.050 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -806.415621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.415621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.815621 (E_RNA) where: Base-Base interactions energy: -440.149 where: short stacking energy: -182.225 Base-Backbone interact. energy: -0.275 local terms energy: -227.392093 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -806.865312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.865312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.865312 (E_RNA) where: Base-Base interactions energy: -438.479 where: short stacking energy: -181.538 Base-Backbone interact. energy: -0.862 local terms energy: -223.524537 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -748.744430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.744430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.144430 (E_RNA) where: Base-Base interactions energy: -406.058 where: short stacking energy: -176.434 Base-Backbone interact. energy: -0.484 local terms energy: -203.602427 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1082.853340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.853340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.653340 (E_RNA) where: Base-Base interactions energy: -629.561 where: short stacking energy: -260.158 Base-Backbone interact. energy: -0.449 local terms energy: -310.642882 where: bonds (distance) C4'-P energy: -55.614 bonds (distance) P-C4' energy: -66.624 flat angles C4'-P-C4' energy: -67.631 flat angles P-C4'-P energy: -45.025 tors. eta vs tors. theta energy: -75.750 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1070.634000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.634000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.434000 (E_RNA) where: Base-Base interactions energy: -614.639 where: short stacking energy: -273.847 Base-Backbone interact. energy: -1.185 local terms energy: -312.610196 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -49.082 tors. eta vs tors. theta energy: -89.507 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -972.861253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.861253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.661253 (E_RNA) where: Base-Base interactions energy: -550.410 where: short stacking energy: -247.645 Base-Backbone interact. energy: -0.393 local terms energy: -279.859132 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -62.619 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -72.106 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -983.185610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.185610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.985610 (E_RNA) where: Base-Base interactions energy: -571.714 where: short stacking energy: -251.923 Base-Backbone interact. energy: 0.277 local terms energy: -269.548942 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -80.059 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1007.244843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.244843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.044843 (E_RNA) where: Base-Base interactions energy: -570.350 where: short stacking energy: -268.480 Base-Backbone interact. energy: -0.152 local terms energy: -294.542408 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -68.736 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -83.368 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -905.364106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.364106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.964106 (E_RNA) where: Base-Base interactions energy: -511.694 where: short stacking energy: -225.620 Base-Backbone interact. energy: -1.048 local terms energy: -252.221712 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -69.718 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -830.102488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.102488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.502488 (E_RNA) where: Base-Base interactions energy: -447.071 where: short stacking energy: -204.789 Base-Backbone interact. energy: -0.949 local terms energy: -243.482315 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -58.318 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -63.523 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -872.714492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.714492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.314492 (E_RNA) where: Base-Base interactions energy: -491.728 where: short stacking energy: -222.615 Base-Backbone interact. energy: -1.250 local terms energy: -239.336785 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -71.071 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -799.303120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.303120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.503120 (E_RNA) where: Base-Base interactions energy: -445.291 where: short stacking energy: -175.019 Base-Backbone interact. energy: -0.740 local terms energy: -216.472126 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -738.076646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.076646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.276646 (E_RNA) where: Base-Base interactions energy: -409.641 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.621 local terms energy: -191.014407 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1100.481601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.481601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.081601 (E_RNA) where: Base-Base interactions energy: -670.968 where: short stacking energy: -282.485 Base-Backbone interact. energy: -0.415 local terms energy: -288.699041 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -84.210 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1087.170501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.170501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.970501 (E_RNA) where: Base-Base interactions energy: -635.333 where: short stacking energy: -279.263 Base-Backbone interact. energy: -0.277 local terms energy: -309.360824 where: bonds (distance) C4'-P energy: -57.487 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -59.739 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -88.531 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1011.417312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.417312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.417312 (E_RNA) where: Base-Base interactions energy: -590.723 where: short stacking energy: -269.127 Base-Backbone interact. energy: -0.094 local terms energy: -276.600441 where: bonds (distance) C4'-P energy: -57.646 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -58.170 flat angles P-C4'-P energy: -40.710 tors. eta vs tors. theta energy: -73.488 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -960.392697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.392697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.392697 (E_RNA) where: Base-Base interactions energy: -535.378 where: short stacking energy: -235.715 Base-Backbone interact. energy: 0.886 local terms energy: -281.900588 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -63.414 flat angles P-C4'-P energy: -43.412 tors. eta vs tors. theta energy: -66.026 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -977.999329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.999329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.799329 (E_RNA) where: Base-Base interactions energy: -544.427 where: short stacking energy: -254.823 Base-Backbone interact. energy: -0.146 local terms energy: -291.226033 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -61.707 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -80.390 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -901.321935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.321935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.921935 (E_RNA) where: Base-Base interactions energy: -511.523 where: short stacking energy: -231.814 Base-Backbone interact. energy: 1.367 local terms energy: -250.766348 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -68.845 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -893.495666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.495666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.295666 (E_RNA) where: Base-Base interactions energy: -498.784 where: short stacking energy: -213.550 Base-Backbone interact. energy: 0.059 local terms energy: -252.570321 where: bonds (distance) C4'-P energy: -57.829 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -68.063 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -786.591894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.591894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.391894 (E_RNA) where: Base-Base interactions energy: -413.892 where: short stacking energy: -169.412 Base-Backbone interact. energy: -1.108 local terms energy: -229.391556 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -763.705068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.705068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.505068 (E_RNA) where: Base-Base interactions energy: -402.523 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.975 local terms energy: -218.007364 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -57.265 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -765.787095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.787095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.587095 (E_RNA) where: Base-Base interactions energy: -436.556 where: short stacking energy: -180.047 Base-Backbone interact. energy: -1.370 local terms energy: -185.661155 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1091.872538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.872538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.672538 (E_RNA) where: Base-Base interactions energy: -638.261 where: short stacking energy: -262.425 Base-Backbone interact. energy: 0.257 local terms energy: -311.667943 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -58.502 flat angles C4'-P-C4' energy: -65.830 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -82.681 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1076.911579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.911579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.511579 (E_RNA) where: Base-Base interactions energy: -637.871 where: short stacking energy: -283.907 Base-Backbone interact. energy: 1.210 local terms energy: -299.851004 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -45.123 tors. eta vs tors. theta energy: -94.540 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1017.079240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.079240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.679240 (E_RNA) where: Base-Base interactions energy: -579.067 where: short stacking energy: -264.153 Base-Backbone interact. energy: -0.517 local terms energy: -297.095819 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -65.030 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -81.947 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -964.469593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.469593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.869593 (E_RNA) where: Base-Base interactions energy: -549.857 where: short stacking energy: -245.424 Base-Backbone interact. energy: -0.741 local terms energy: -275.271310 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -60.648 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -69.777 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -967.982394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.982394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.982394 (E_RNA) where: Base-Base interactions energy: -559.219 where: short stacking energy: -252.925 Base-Backbone interact. energy: 0.431 local terms energy: -265.194448 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -60.025 flat angles P-C4'-P energy: -40.623 tors. eta vs tors. theta energy: -71.960 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -930.057229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.057229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.057229 (E_RNA) where: Base-Base interactions energy: -524.583 where: short stacking energy: -233.897 Base-Backbone interact. energy: -0.292 local terms energy: -261.182135 where: bonds (distance) C4'-P energy: -57.930 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -68.941 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -858.887785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.887785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.687785 (E_RNA) where: Base-Base interactions energy: -485.292 where: short stacking energy: -225.730 Base-Backbone interact. energy: 0.324 local terms energy: -231.719882 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -64.476 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -814.503647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.503647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.303647 (E_RNA) where: Base-Base interactions energy: -454.913 where: short stacking energy: -184.578 Base-Backbone interact. energy: -0.882 local terms energy: -216.508174 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -767.648130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.648130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.248130 (E_RNA) where: Base-Base interactions energy: -400.682 where: short stacking energy: -165.348 Base-Backbone interact. energy: -1.021 local terms energy: -225.544454 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -812.764498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.764498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.964498 (E_RNA) where: Base-Base interactions energy: -456.237 where: short stacking energy: -197.879 Base-Backbone interact. energy: -0.515 local terms energy: -219.212218 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1085.808816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.808816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.608816 (E_RNA) where: Base-Base interactions energy: -638.780 where: short stacking energy: -282.099 Base-Backbone interact. energy: 0.057 local terms energy: -304.885772 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -58.495 flat angles C4'-P-C4' energy: -61.899 flat angles P-C4'-P energy: -46.047 tors. eta vs tors. theta energy: -84.512 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1051.102962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.102962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.902962 (E_RNA) where: Base-Base interactions energy: -621.398 where: short stacking energy: -249.023 Base-Backbone interact. energy: -0.584 local terms energy: -286.920157 where: bonds (distance) C4'-P energy: -56.041 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -79.253 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1011.664073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.664073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.464073 (E_RNA) where: Base-Base interactions energy: -581.262 where: short stacking energy: -263.372 Base-Backbone interact. energy: -0.294 local terms energy: -287.908174 where: bonds (distance) C4'-P energy: -61.683 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -63.386 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -81.348 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -982.347627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.347627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.347627 (E_RNA) where: Base-Base interactions energy: -552.917 where: short stacking energy: -246.779 Base-Backbone interact. energy: -0.242 local terms energy: -285.188847 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -58.177 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -74.325 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -975.310163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.310163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.910163 (E_RNA) where: Base-Base interactions energy: -570.963 where: short stacking energy: -248.451 Base-Backbone interact. energy: 0.543 local terms energy: -264.490409 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -60.653 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -77.496 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -907.626177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.626177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.226177 (E_RNA) where: Base-Base interactions energy: -505.892 where: short stacking energy: -225.586 Base-Backbone interact. energy: 3.750 local terms energy: -265.084178 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -71.206 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -863.578401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.578401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.378401 (E_RNA) where: Base-Base interactions energy: -481.339 where: short stacking energy: -215.149 Base-Backbone interact. energy: -0.250 local terms energy: -239.789148 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -60.462 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -822.020090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.020090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.420090 (E_RNA) where: Base-Base interactions energy: -460.127 where: short stacking energy: -203.511 Base-Backbone interact. energy: -0.225 local terms energy: -223.068321 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -52.187 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -56.579 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -767.242177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.242177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.642177 (E_RNA) where: Base-Base interactions energy: -421.168 where: short stacking energy: -170.974 Base-Backbone interact. energy: 1.786 local terms energy: -209.260100 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -758.815611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.815611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.215611 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.791 local terms energy: -198.670028 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1081.597412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.597412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.397412 (E_RNA) where: Base-Base interactions energy: -629.633 where: short stacking energy: -272.191 Base-Backbone interact. energy: -0.919 local terms energy: -308.845612 where: bonds (distance) C4'-P energy: -59.695 bonds (distance) P-C4' energy: -56.021 flat angles C4'-P-C4' energy: -66.706 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -89.525 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1056.328080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.328080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.328080 (E_RNA) where: Base-Base interactions energy: -628.651 where: short stacking energy: -273.513 Base-Backbone interact. energy: -0.768 local terms energy: -282.909690 where: bonds (distance) C4'-P energy: -54.439 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -61.983 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -73.677 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1011.542604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.542604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.142604 (E_RNA) where: Base-Base interactions energy: -584.726 where: short stacking energy: -247.948 Base-Backbone interact. energy: -1.735 local terms energy: -284.681802 where: bonds (distance) C4'-P energy: -56.058 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -66.847 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -68.412 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -982.997997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.997997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.997997 (E_RNA) where: Base-Base interactions energy: -557.270 where: short stacking energy: -248.507 Base-Backbone interact. energy: -1.047 local terms energy: -280.681205 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -54.045 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -78.077 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -977.419220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.419220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.419220 (E_RNA) where: Base-Base interactions energy: -565.200 where: short stacking energy: -250.383 Base-Backbone interact. energy: -0.243 local terms energy: -267.976239 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -72.696 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -938.129140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.129140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.529140 (E_RNA) where: Base-Base interactions energy: -541.370 where: short stacking energy: -226.021 Base-Backbone interact. energy: -0.259 local terms energy: -257.900115 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -69.260 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -888.195937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.195937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.795937 (E_RNA) where: Base-Base interactions energy: -481.660 where: short stacking energy: -212.311 Base-Backbone interact. energy: -0.693 local terms energy: -265.442999 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -68.463 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -810.685864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.685864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.285864 (E_RNA) where: Base-Base interactions energy: -452.392 where: short stacking energy: -189.171 Base-Backbone interact. energy: -0.955 local terms energy: -216.938684 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -792.645576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.645576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.045576 (E_RNA) where: Base-Base interactions energy: -437.865 where: short stacking energy: -183.954 Base-Backbone interact. energy: 2.789 local terms energy: -218.969285 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -689.771112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.771112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.771112 (E_RNA) where: Base-Base interactions energy: -372.282 where: short stacking energy: -157.670 Base-Backbone interact. energy: 1.727 local terms energy: -202.215370 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1098.802184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.802184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.802184 (E_RNA) where: Base-Base interactions energy: -644.151 where: short stacking energy: -291.022 Base-Backbone interact. energy: -1.419 local terms energy: -309.231775 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -64.256 flat angles C4'-P-C4' energy: -66.460 flat angles P-C4'-P energy: -46.756 tors. eta vs tors. theta energy: -90.867 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1031.478142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.478142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.278142 (E_RNA) where: Base-Base interactions energy: -601.893 where: short stacking energy: -253.532 Base-Backbone interact. energy: 0.105 local terms energy: -287.489854 where: bonds (distance) C4'-P energy: -57.970 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -59.936 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -76.124 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1012.198899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.198899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.798899 (E_RNA) where: Base-Base interactions energy: -591.044 where: short stacking energy: -255.816 Base-Backbone interact. energy: -0.219 local terms energy: -280.535972 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -58.387 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -82.074 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -959.329137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.329137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.529137 (E_RNA) where: Base-Base interactions energy: -561.067 where: short stacking energy: -230.387 Base-Backbone interact. energy: 0.206 local terms energy: -261.667846 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -53.879 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -45.943 tors. eta vs tors. theta energy: -65.267 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: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -972.187886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.187886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.587886 (E_RNA) where: Base-Base interactions energy: -557.166 where: short stacking energy: -237.588 Base-Backbone interact. energy: 0.022 local terms energy: -276.444243 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -57.939 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -74.352 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -942.554969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.554969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.154969 (E_RNA) where: Base-Base interactions energy: -547.991 where: short stacking energy: -248.545 Base-Backbone interact. energy: -0.723 local terms energy: -253.441446 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -76.973 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -852.227885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.227885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.827885 (E_RNA) where: Base-Base interactions energy: -474.775 where: short stacking energy: -215.672 Base-Backbone interact. energy: -0.374 local terms energy: -236.678734 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -59.639 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -802.808635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.808635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.208635 (E_RNA) where: Base-Base interactions energy: -436.188 where: short stacking energy: -191.204 Base-Backbone interact. energy: -0.643 local terms energy: -236.377371 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -52.578 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -832.475454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.475454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.875454 (E_RNA) where: Base-Base interactions energy: -450.602 where: short stacking energy: -206.094 Base-Backbone interact. energy: -0.318 local terms energy: -242.955500 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -55.375 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -755.809144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.809144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.009144 (E_RNA) where: Base-Base interactions energy: -413.230 where: short stacking energy: -169.964 Base-Backbone interact. energy: 2.536 local terms energy: -208.315602 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1107.537618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.537618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.337618 (E_RNA) where: Base-Base interactions energy: -647.735 where: short stacking energy: -298.957 Base-Backbone interact. energy: -1.939 local terms energy: -315.664039 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -69.995 flat angles P-C4'-P energy: -46.785 tors. eta vs tors. theta energy: -90.931 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1037.305639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.305639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.105639 (E_RNA) where: Base-Base interactions energy: -604.352 where: short stacking energy: -262.102 Base-Backbone interact. energy: 0.461 local terms energy: -291.214648 where: bonds (distance) C4'-P energy: -59.986 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -65.045 flat angles P-C4'-P energy: -51.126 tors. eta vs tors. theta energy: -72.897 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1025.787746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.787746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.987746 (E_RNA) where: Base-Base interactions energy: -581.324 where: short stacking energy: -245.293 Base-Backbone interact. energy: -1.745 local terms energy: -305.918685 where: bonds (distance) C4'-P energy: -55.268 bonds (distance) P-C4' energy: -60.479 flat angles C4'-P-C4' energy: -62.145 flat angles P-C4'-P energy: -46.968 tors. eta vs tors. theta energy: -81.059 Dist. restrs. and SS energy: -136.800 (S_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: 235 Temperature: 1.050000 Total energy: -966.843452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.843452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.443452 (E_RNA) where: Base-Base interactions energy: -545.747 where: short stacking energy: -244.806 Base-Backbone interact. energy: -0.811 local terms energy: -279.885614 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -52.804 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -79.301 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -965.598922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.598922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.198922 (E_RNA) where: Base-Base interactions energy: -545.630 where: short stacking energy: -242.864 Base-Backbone interact. energy: -0.232 local terms energy: -279.336719 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -61.297 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -72.580 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -943.431277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.431277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.031277 (E_RNA) where: Base-Base interactions energy: -543.139 where: short stacking energy: -238.211 Base-Backbone interact. energy: -0.312 local terms energy: -259.580124 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -72.686 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -849.612452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.612452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.412452 (E_RNA) where: Base-Base interactions energy: -468.842 where: short stacking energy: -194.167 Base-Backbone interact. energy: -0.687 local terms energy: -237.884108 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -44.389 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -837.996356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.996356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.596356 (E_RNA) where: Base-Base interactions energy: -441.830 where: short stacking energy: -177.254 Base-Backbone interact. energy: -1.363 local terms energy: -254.403475 where: bonds (distance) C4'-P energy: -53.586 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -56.688 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -780.767649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.767649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.567649 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -168.108 Base-Backbone interact. energy: -1.159 local terms energy: -221.205095 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -746.714030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.714030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.714030 (E_RNA) where: Base-Base interactions energy: -397.600 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.463 local terms energy: -204.650746 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1094.823784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.823784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.623784 (E_RNA) where: Base-Base interactions energy: -643.858 where: short stacking energy: -279.860 Base-Backbone interact. energy: 0.009 local terms energy: -308.774697 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -71.047 flat angles P-C4'-P energy: -48.979 tors. eta vs tors. theta energy: -85.337 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1043.523084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.523084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.523084 (E_RNA) where: Base-Base interactions energy: -592.633 where: short stacking energy: -278.734 Base-Backbone interact. energy: -0.466 local terms energy: -306.424197 where: bonds (distance) C4'-P energy: -63.051 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -64.815 flat angles P-C4'-P energy: -48.765 tors. eta vs tors. theta energy: -82.644 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1005.794052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.794052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.394052 (E_RNA) where: Base-Base interactions energy: -585.926 where: short stacking energy: -242.722 Base-Backbone interact. energy: -1.837 local terms energy: -277.630866 where: bonds (distance) C4'-P energy: -53.867 bonds (distance) P-C4' energy: -64.022 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -66.785 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -969.763170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.763170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.563170 (E_RNA) where: Base-Base interactions energy: -552.586 where: short stacking energy: -249.923 Base-Backbone interact. energy: 1.766 local terms energy: -276.742488 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -77.096 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -981.224222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.224222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.024222 (E_RNA) where: Base-Base interactions energy: -574.944 where: short stacking energy: -253.376 Base-Backbone interact. energy: 0.768 local terms energy: -264.848069 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -79.651 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -912.307023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.307023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.707023 (E_RNA) where: Base-Base interactions energy: -535.948 where: short stacking energy: -233.118 Base-Backbone interact. energy: -0.063 local terms energy: -237.696206 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -72.043 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -842.680068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.680068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.480068 (E_RNA) where: Base-Base interactions energy: -458.371 where: short stacking energy: -190.248 Base-Backbone interact. energy: 0.723 local terms energy: -242.831984 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -57.355 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -807.191204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.191204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.191204 (E_RNA) where: Base-Base interactions energy: -441.061 where: short stacking energy: -196.091 Base-Backbone interact. energy: 0.199 local terms energy: -222.329612 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -759.245127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.245127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.645127 (E_RNA) where: Base-Base interactions energy: -401.342 where: short stacking energy: -173.146 Base-Backbone interact. energy: -1.374 local terms energy: -217.928568 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -730.245027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.245027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.845027 (E_RNA) where: Base-Base interactions energy: -393.165 where: short stacking energy: -172.102 Base-Backbone interact. energy: -0.294 local terms energy: -205.386060 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1108.702425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.702425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.702425 (E_RNA) where: Base-Base interactions energy: -649.578 where: short stacking energy: -273.792 Base-Backbone interact. energy: 0.221 local terms energy: -315.345737 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -60.649 flat angles C4'-P-C4' energy: -66.044 flat angles P-C4'-P energy: -49.066 tors. eta vs tors. theta energy: -86.573 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1057.298719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.298719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.298719 (E_RNA) where: Base-Base interactions energy: -607.176 where: short stacking energy: -273.328 Base-Backbone interact. energy: -0.041 local terms energy: -306.082407 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -70.769 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -87.461 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1048.328238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.328238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.128238 (E_RNA) where: Base-Base interactions energy: -602.985 where: short stacking energy: -280.472 Base-Backbone interact. energy: -0.235 local terms energy: -302.908706 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -55.772 flat angles C4'-P-C4' energy: -65.834 flat angles P-C4'-P energy: -43.581 tors. eta vs tors. theta energy: -85.222 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -988.862426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.862426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.262426 (E_RNA) where: Base-Base interactions energy: -569.441 where: short stacking energy: -254.359 Base-Backbone interact. energy: 1.391 local terms energy: -282.212418 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -62.660 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -76.819 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -941.541221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.541221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.141221 (E_RNA) where: Base-Base interactions energy: -527.299 where: short stacking energy: -218.220 Base-Backbone interact. energy: 2.103 local terms energy: -275.944774 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -47.453 tors. eta vs tors. theta energy: -73.459 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -924.911026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.911026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.911026 (E_RNA) where: Base-Base interactions energy: -518.272 where: short stacking energy: -234.131 Base-Backbone interact. energy: -0.166 local terms energy: -262.472755 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -43.917 tors. eta vs tors. theta energy: -70.044 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -863.667033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.667033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.667033 (E_RNA) where: Base-Base interactions energy: -486.604 where: short stacking energy: -210.320 Base-Backbone interact. energy: 0.372 local terms energy: -233.435192 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -44.666 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -820.728123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.728123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.328123 (E_RNA) where: Base-Base interactions energy: -472.506 where: short stacking energy: -216.425 Base-Backbone interact. energy: -1.036 local terms energy: -206.785542 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -776.034126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.034126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.234126 (E_RNA) where: Base-Base interactions energy: -430.264 where: short stacking energy: -196.583 Base-Backbone interact. energy: -0.901 local terms energy: -208.068433 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -51.908 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: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -714.629285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.629285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.229285 (E_RNA) where: Base-Base interactions energy: -394.809 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.092 local terms energy: -197.329074 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. 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: -1098.822692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.822692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.622692 (E_RNA) where: Base-Base interactions energy: -636.639 where: short stacking energy: -282.491 Base-Backbone interact. energy: -0.124 local terms energy: -319.859060 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -62.632 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -50.401 tors. eta vs tors. theta energy: -91.301 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1033.712900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.712900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.512900 (E_RNA) where: Base-Base interactions energy: -587.940 where: short stacking energy: -254.811 Base-Backbone interact. energy: -0.714 local terms energy: -302.858800 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -60.146 flat angles C4'-P-C4' energy: -62.015 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -86.018 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1060.305103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.305103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.305103 (E_RNA) where: Base-Base interactions energy: -615.960 where: short stacking energy: -266.442 Base-Backbone interact. energy: 0.114 local terms energy: -300.459172 where: bonds (distance) C4'-P energy: -61.707 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -63.928 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -80.308 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -962.792869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.792869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.792869 (E_RNA) where: Base-Base interactions energy: -559.684 where: short stacking energy: -247.022 Base-Backbone interact. energy: 0.265 local terms energy: -259.374080 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -63.133 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -71.838 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -986.765344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.765344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.765344 (E_RNA) where: Base-Base interactions energy: -567.960 where: short stacking energy: -232.710 Base-Backbone interact. energy: -0.858 local terms energy: -273.947466 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -68.797 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -67.132 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -942.044460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.044460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.644460 (E_RNA) where: Base-Base interactions energy: -544.467 where: short stacking energy: -228.087 Base-Backbone interact. energy: 1.432 local terms energy: -258.609121 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -73.072 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -828.056273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.056273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.656273 (E_RNA) where: Base-Base interactions energy: -446.523 where: short stacking energy: -199.823 Base-Backbone interact. energy: -2.084 local terms energy: -239.048717 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -823.346963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.346963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.346963 (E_RNA) where: Base-Base interactions energy: -442.664 where: short stacking energy: -178.270 Base-Backbone interact. energy: -1.513 local terms energy: -235.170605 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -59.656 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -759.536831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.536831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.336831 (E_RNA) where: Base-Base interactions energy: -409.462 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.820 local terms energy: -225.054394 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -44.076 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: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -741.367135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.367135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.567135 (E_RNA) where: Base-Base interactions energy: -398.555 where: short stacking energy: -165.099 Base-Backbone interact. energy: 0.972 local terms energy: -206.983663 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -56.511 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -46.463 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: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1103.753988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.753988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.753988 (E_RNA) where: Base-Base interactions energy: -641.507 where: short stacking energy: -287.771 Base-Backbone interact. energy: -0.754 local terms energy: -317.493393 where: bonds (distance) C4'-P energy: -55.370 bonds (distance) P-C4' energy: -61.553 flat angles C4'-P-C4' energy: -66.940 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -91.463 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1058.204016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.204016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.004016 (E_RNA) where: Base-Base interactions energy: -607.572 where: short stacking energy: -281.562 Base-Backbone interact. energy: -0.582 local terms energy: -307.849966 where: bonds (distance) C4'-P energy: -60.568 bonds (distance) P-C4' energy: -59.757 flat angles C4'-P-C4' energy: -64.803 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -84.739 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1023.942467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.942467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.742467 (E_RNA) where: Base-Base interactions energy: -583.945 where: short stacking energy: -250.554 Base-Backbone interact. energy: 0.356 local terms energy: -298.153167 where: bonds (distance) C4'-P energy: -58.782 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -46.543 tors. eta vs tors. theta energy: -77.595 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -974.960338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.960338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.360338 (E_RNA) where: Base-Base interactions energy: -568.553 where: short stacking energy: -250.951 Base-Backbone interact. energy: 0.116 local terms energy: -267.923284 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -44.195 tors. eta vs tors. theta energy: -69.242 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -964.228836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.228836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.228836 (E_RNA) where: Base-Base interactions energy: -570.689 where: short stacking energy: -219.856 Base-Backbone interact. energy: 0.379 local terms energy: -249.918576 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -67.801 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -938.171059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.171059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.771059 (E_RNA) where: Base-Base interactions energy: -534.843 where: short stacking energy: -234.552 Base-Backbone interact. energy: -0.092 local terms energy: -262.835469 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -61.348 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -74.650 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -835.059043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.059043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.259043 (E_RNA) where: Base-Base interactions energy: -461.638 where: short stacking energy: -204.694 Base-Backbone interact. energy: -0.308 local terms energy: -236.313560 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -53.752 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -55.345 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: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -807.261028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.261028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.661028 (E_RNA) where: Base-Base interactions energy: -442.712 where: short stacking energy: -177.882 Base-Backbone interact. energy: -1.157 local terms energy: -224.791735 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -789.630705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.630705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.430705 (E_RNA) where: Base-Base interactions energy: -419.500 where: short stacking energy: -177.892 Base-Backbone interact. energy: 0.308 local terms energy: -237.238754 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -717.950985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.950985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.350985 (E_RNA) where: Base-Base interactions energy: -362.425 where: short stacking energy: -142.452 Base-Backbone interact. energy: -2.136 local terms energy: -214.789631 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -59.313 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1099.815364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.815364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.815364 (E_RNA) where: Base-Base interactions energy: -646.910 where: short stacking energy: -293.827 Base-Backbone interact. energy: 1.006 local terms energy: -309.912227 where: bonds (distance) C4'-P energy: -55.702 bonds (distance) P-C4' energy: -54.608 flat angles C4'-P-C4' energy: -60.042 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -93.383 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1050.272312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.272312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.072312 (E_RNA) where: Base-Base interactions energy: -606.843 where: short stacking energy: -275.238 Base-Backbone interact. energy: -0.431 local terms energy: -300.798185 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -61.767 flat angles P-C4'-P energy: -47.152 tors. eta vs tors. theta energy: -83.869 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1008.400782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.400782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.400782 (E_RNA) where: Base-Base interactions energy: -578.512 where: short stacking energy: -258.537 Base-Backbone interact. energy: -0.277 local terms energy: -285.611746 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -65.099 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -76.225 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -967.593101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.593101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.593101 (E_RNA) where: Base-Base interactions energy: -565.127 where: short stacking energy: -235.117 Base-Backbone interact. energy: -1.472 local terms energy: -256.994331 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -60.147 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -65.154 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -965.866729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.866729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.266729 (E_RNA) where: Base-Base interactions energy: -564.931 where: short stacking energy: -222.299 Base-Backbone interact. energy: -1.287 local terms energy: -261.047947 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -61.219 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -67.400 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -950.965313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.965313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.365313 (E_RNA) where: Base-Base interactions energy: -541.277 where: short stacking energy: -220.552 Base-Backbone interact. energy: -0.781 local terms energy: -270.306848 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -835.608818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.608818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.008818 (E_RNA) where: Base-Base interactions energy: -475.278 where: short stacking energy: -188.857 Base-Backbone interact. energy: -1.704 local terms energy: -220.026896 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -785.877946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.877946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.877946 (E_RNA) where: Base-Base interactions energy: -417.963 where: short stacking energy: -177.464 Base-Backbone interact. energy: 2.503 local terms energy: -226.417543 where: bonds (distance) C4'-P energy: -52.772 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -58.657 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -779.082596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.082596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.482596 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -154.951 Base-Backbone interact. energy: -1.575 local terms energy: -215.386432 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -700.425004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.425004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.625004 (E_RNA) where: Base-Base interactions energy: -373.778 where: short stacking energy: -155.623 Base-Backbone interact. energy: 4.504 local terms energy: -203.351234 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -24.061 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: 241 Temperature: 0.900000 Total energy: -1100.235443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.235443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.035443 (E_RNA) where: Base-Base interactions energy: -645.847 where: short stacking energy: -284.222 Base-Backbone interact. energy: -0.876 local terms energy: -311.312068 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -68.341 flat angles P-C4'-P energy: -43.751 tors. eta vs tors. theta energy: -85.740 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1036.074930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.074930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.874930 (E_RNA) where: Base-Base interactions energy: -601.310 where: short stacking energy: -255.560 Base-Backbone interact. energy: 0.875 local terms energy: -293.439934 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -58.076 flat angles C4'-P-C4' energy: -64.671 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -83.174 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1023.545791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.545791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.345791 (E_RNA) where: Base-Base interactions energy: -585.264 where: short stacking energy: -252.264 Base-Backbone interact. energy: -0.193 local terms energy: -295.888648 where: bonds (distance) C4'-P energy: -62.263 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -60.160 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -75.290 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -954.918944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.918944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.518944 (E_RNA) where: Base-Base interactions energy: -564.028 where: short stacking energy: -232.524 Base-Backbone interact. energy: -0.745 local terms energy: -249.745479 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -69.830 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -958.292435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.292435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.292435 (E_RNA) where: Base-Base interactions energy: -564.558 where: short stacking energy: -236.146 Base-Backbone interact. energy: -1.085 local terms energy: -248.649778 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -71.428 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -899.571907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.571907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.371907 (E_RNA) where: Base-Base interactions energy: -495.211 where: short stacking energy: -209.932 Base-Backbone interact. energy: 0.529 local terms energy: -262.689700 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -61.964 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -826.224250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.224250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.024250 (E_RNA) where: Base-Base interactions energy: -447.440 where: short stacking energy: -196.236 Base-Backbone interact. energy: 0.077 local terms energy: -236.661067 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -59.253 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -778.253323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.253323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.253323 (E_RNA) where: Base-Base interactions energy: -435.660 where: short stacking energy: -178.018 Base-Backbone interact. energy: -0.422 local terms energy: -207.172117 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -40.981 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: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -772.838441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.838441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.438441 (E_RNA) where: Base-Base interactions energy: -422.844 where: short stacking energy: -197.478 Base-Backbone interact. energy: 4.282 local terms energy: -213.875705 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -701.351674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.351674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.551674 (E_RNA) where: Base-Base interactions energy: -373.716 where: short stacking energy: -164.664 Base-Backbone interact. energy: 2.003 local terms energy: -201.838164 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -34.761 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: 242 Temperature: 0.900000 Total energy: -1101.547588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.547588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.547588 (E_RNA) where: Base-Base interactions energy: -638.266 where: short stacking energy: -282.549 Base-Backbone interact. energy: 0.017 local terms energy: -319.298543 where: bonds (distance) C4'-P energy: -63.679 bonds (distance) P-C4' energy: -56.427 flat angles C4'-P-C4' energy: -60.269 flat angles P-C4'-P energy: -48.300 tors. eta vs tors. theta energy: -90.624 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1013.007967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.007967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.607967 (E_RNA) where: Base-Base interactions energy: -575.493 where: short stacking energy: -261.451 Base-Backbone interact. energy: -0.099 local terms energy: -297.015777 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -69.969 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -85.454 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1039.275529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.275529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.075529 (E_RNA) where: Base-Base interactions energy: -603.871 where: short stacking energy: -273.491 Base-Backbone interact. energy: 0.048 local terms energy: -293.252716 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -44.053 tors. eta vs tors. theta energy: -88.876 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -977.365977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.365977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.365977 (E_RNA) where: Base-Base interactions energy: -563.527 where: short stacking energy: -216.603 Base-Backbone interact. energy: -1.173 local terms energy: -268.665446 where: bonds (distance) C4'-P energy: -63.338 bonds (distance) P-C4' energy: -56.660 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -69.283 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -953.460695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.460695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.460695 (E_RNA) where: Base-Base interactions energy: -551.780 where: short stacking energy: -227.444 Base-Backbone interact. energy: -1.118 local terms energy: -256.563172 where: bonds (distance) C4'-P energy: -61.285 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -69.876 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -910.070665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.070665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.670665 (E_RNA) where: Base-Base interactions energy: -517.515 where: short stacking energy: -221.231 Base-Backbone interact. energy: 0.519 local terms energy: -252.675321 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -66.178 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -848.529157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.529157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.329157 (E_RNA) where: Base-Base interactions energy: -475.269 where: short stacking energy: -187.246 Base-Backbone interact. energy: 0.519 local terms energy: -231.579566 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -52.988 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -792.189486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.189486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.989486 (E_RNA) where: Base-Base interactions energy: -438.767 where: short stacking energy: -179.839 Base-Backbone interact. energy: 3.147 local terms energy: -214.369261 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -806.496401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.496401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.896401 (E_RNA) where: Base-Base interactions energy: -450.380 where: short stacking energy: -193.553 Base-Backbone interact. energy: -1.892 local terms energy: -215.624808 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -639.010546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.010546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.610546 (E_RNA) where: Base-Base interactions energy: -334.099 where: short stacking energy: -113.520 Base-Backbone interact. energy: -1.062 local terms energy: -181.449082 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -17.286 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1092.871780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.871780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.871780 (E_RNA) where: Base-Base interactions energy: -634.102 where: short stacking energy: -282.668 Base-Backbone interact. energy: -0.550 local terms energy: -314.219290 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -56.468 flat angles C4'-P-C4' energy: -65.799 flat angles P-C4'-P energy: -44.385 tors. eta vs tors. theta energy: -87.279 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1024.039565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.039565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.039565 (E_RNA) where: Base-Base interactions energy: -582.131 where: short stacking energy: -263.541 Base-Backbone interact. energy: -0.189 local terms energy: -297.719315 where: bonds (distance) C4'-P energy: -60.665 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -45.607 tors. eta vs tors. theta energy: -80.736 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1007.912687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.912687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.712687 (E_RNA) where: Base-Base interactions energy: -568.393 where: short stacking energy: -263.152 Base-Backbone interact. energy: 0.185 local terms energy: -297.504961 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -61.727 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -78.801 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -977.578482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.578482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.178482 (E_RNA) where: Base-Base interactions energy: -568.041 where: short stacking energy: -219.722 Base-Backbone interact. energy: -0.355 local terms energy: -268.783128 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -57.809 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -66.807 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -977.867326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.867326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.667326 (E_RNA) where: Base-Base interactions energy: -580.940 where: short stacking energy: -243.834 Base-Backbone interact. energy: -0.778 local terms energy: -253.949720 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -71.597 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -881.523111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.523111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.123111 (E_RNA) where: Base-Base interactions energy: -496.309 where: short stacking energy: -226.207 Base-Backbone interact. energy: -0.590 local terms energy: -244.224420 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -54.461 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -821.712359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.712359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.312359 (E_RNA) where: Base-Base interactions energy: -452.701 where: short stacking energy: -191.592 Base-Backbone interact. energy: -0.517 local terms energy: -228.093970 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -814.530580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.530580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.330580 (E_RNA) where: Base-Base interactions energy: -455.328 where: short stacking energy: -190.005 Base-Backbone interact. energy: 1.490 local terms energy: -218.492559 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -58.016 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -785.875770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.875770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.875770 (E_RNA) where: Base-Base interactions energy: -433.350 where: short stacking energy: -169.398 Base-Backbone interact. energy: -1.167 local terms energy: -216.358061 where: bonds (distance) C4'-P energy: -56.295 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -41.702 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: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -659.499230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.499230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.699230 (E_RNA) where: Base-Base interactions energy: -338.931 where: short stacking energy: -131.542 Base-Backbone interact. energy: 1.734 local terms energy: -203.501938 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1111.047990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.047990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.847990 (E_RNA) where: Base-Base interactions energy: -642.843 where: short stacking energy: -284.946 Base-Backbone interact. energy: 2.611 local terms energy: -328.616223 where: bonds (distance) C4'-P energy: -64.178 bonds (distance) P-C4' energy: -62.008 flat angles C4'-P-C4' energy: -67.286 flat angles P-C4'-P energy: -47.350 tors. eta vs tors. theta energy: -87.794 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1022.222933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.222933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.222933 (E_RNA) where: Base-Base interactions energy: -568.244 where: short stacking energy: -264.324 Base-Backbone interact. energy: -1.268 local terms energy: -308.710951 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -57.900 flat angles C4'-P-C4' energy: -66.315 flat angles P-C4'-P energy: -46.865 tors. eta vs tors. theta energy: -81.782 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -988.069203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.069203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.069203 (E_RNA) where: Base-Base interactions energy: -578.710 where: short stacking energy: -244.447 Base-Backbone interact. energy: -0.293 local terms energy: -265.065826 where: bonds (distance) C4'-P energy: -53.501 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -63.237 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -71.810 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -988.795884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.795884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.795884 (E_RNA) where: Base-Base interactions energy: -579.099 where: short stacking energy: -235.647 Base-Backbone interact. energy: -0.479 local terms energy: -265.217738 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -58.771 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -68.741 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -957.575904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.575904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.575904 (E_RNA) where: Base-Base interactions energy: -545.607 where: short stacking energy: -211.956 Base-Backbone interact. energy: 0.713 local terms energy: -268.682009 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -59.384 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -66.115 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -854.979479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.979479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.379479 (E_RNA) where: Base-Base interactions energy: -468.008 where: short stacking energy: -191.167 Base-Backbone interact. energy: -1.139 local terms energy: -247.231971 where: bonds (distance) C4'-P energy: -54.353 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -833.995007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.995007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.195007 (E_RNA) where: Base-Base interactions energy: -448.943 where: short stacking energy: -173.872 Base-Backbone interact. energy: 0.146 local terms energy: -248.397630 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -62.766 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -51.063 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: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -835.216760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.216760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.416760 (E_RNA) where: Base-Base interactions energy: -489.489 where: short stacking energy: -188.647 Base-Backbone interact. energy: -0.438 local terms energy: -208.490279 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -810.521078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.521078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.321078 (E_RNA) where: Base-Base interactions energy: -450.860 where: short stacking energy: -171.408 Base-Backbone interact. energy: -0.120 local terms energy: -217.341768 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -705.509831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.509831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.309831 (E_RNA) where: Base-Base interactions energy: -364.517 where: short stacking energy: -148.582 Base-Backbone interact. energy: -0.276 local terms energy: -207.516905 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -55.959 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -41.342 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: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1097.908412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.908412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.908412 (E_RNA) where: Base-Base interactions energy: -633.514 where: short stacking energy: -280.552 Base-Backbone interact. energy: -1.020 local terms energy: -319.374478 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -60.092 flat angles C4'-P-C4' energy: -65.977 flat angles P-C4'-P energy: -47.228 tors. eta vs tors. theta energy: -88.531 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1031.970490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.970490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.770490 (E_RNA) where: Base-Base interactions energy: -602.507 where: short stacking energy: -273.057 Base-Backbone interact. energy: 1.324 local terms energy: -288.588129 where: bonds (distance) C4'-P energy: -59.526 bonds (distance) P-C4' energy: -54.730 flat angles C4'-P-C4' energy: -60.538 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -76.700 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1017.978818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.978818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.578818 (E_RNA) where: Base-Base interactions energy: -580.554 where: short stacking energy: -262.145 Base-Backbone interact. energy: -0.649 local terms energy: -296.376263 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -68.116 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -81.373 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -989.781628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.781628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.781628 (E_RNA) where: Base-Base interactions energy: -561.683 where: short stacking energy: -238.826 Base-Backbone interact. energy: 0.198 local terms energy: -284.296710 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -65.965 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -78.969 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -950.823046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.823046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.623046 (E_RNA) where: Base-Base interactions energy: -559.975 where: short stacking energy: -235.162 Base-Backbone interact. energy: -1.140 local terms energy: -247.508286 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -69.498 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -879.114461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.114461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.114461 (E_RNA) where: Base-Base interactions energy: -492.256 where: short stacking energy: -202.707 Base-Backbone interact. energy: -0.918 local terms energy: -241.940117 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -57.284 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -837.794456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.794456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.194456 (E_RNA) where: Base-Base interactions energy: -472.695 where: short stacking energy: -210.762 Base-Backbone interact. energy: 2.997 local terms energy: -229.495853 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -850.647614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.647614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.647614 (E_RNA) where: Base-Base interactions energy: -477.695 where: short stacking energy: -206.523 Base-Backbone interact. energy: 3.069 local terms energy: -232.021931 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -57.697 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -781.620939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.620939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.220939 (E_RNA) where: Base-Base interactions energy: -430.819 where: short stacking energy: -170.927 Base-Backbone interact. energy: 0.295 local terms energy: -210.697374 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -729.370546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.370546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.970546 (E_RNA) where: Base-Base interactions energy: -377.151 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.939 local terms energy: -210.879658 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1102.071106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.071106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.871106 (E_RNA) where: Base-Base interactions energy: -652.334 where: short stacking energy: -290.758 Base-Backbone interact. energy: -0.334 local terms energy: -307.203494 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -63.447 flat angles C4'-P-C4' energy: -63.274 flat angles P-C4'-P energy: -49.463 tors. eta vs tors. theta energy: -79.843 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1010.791216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.791216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.591216 (E_RNA) where: Base-Base interactions energy: -582.827 where: short stacking energy: -276.628 Base-Backbone interact. energy: -1.122 local terms energy: -284.642883 where: bonds (distance) C4'-P energy: -54.401 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -80.320 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -988.453394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.453394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.453394 (E_RNA) where: Base-Base interactions energy: -575.255 where: short stacking energy: -238.686 Base-Backbone interact. energy: -1.104 local terms energy: -268.093975 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -56.313 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -62.704 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -988.864917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.864917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.864917 (E_RNA) where: Base-Base interactions energy: -571.878 where: short stacking energy: -231.926 Base-Backbone interact. energy: 0.525 local terms energy: -273.512215 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -62.545 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -70.501 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -972.139248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.139248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.939248 (E_RNA) where: Base-Base interactions energy: -560.187 where: short stacking energy: -222.286 Base-Backbone interact. energy: -0.915 local terms energy: -268.836939 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -74.377 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -890.220654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.220654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.020654 (E_RNA) where: Base-Base interactions energy: -487.803 where: short stacking energy: -205.782 Base-Backbone interact. energy: 0.267 local terms energy: -260.484794 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -67.929 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -901.361271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.361271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.161271 (E_RNA) where: Base-Base interactions energy: -522.443 where: short stacking energy: -226.093 Base-Backbone interact. energy: -0.742 local terms energy: -235.976173 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -68.052 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -806.887883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.887883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.487883 (E_RNA) where: Base-Base interactions energy: -434.283 where: short stacking energy: -175.569 Base-Backbone interact. energy: -0.721 local terms energy: -231.484441 where: bonds (distance) C4'-P energy: -54.405 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -717.266752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.266752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.866752 (E_RNA) where: Base-Base interactions energy: -373.569 where: short stacking energy: -142.600 Base-Backbone interact. energy: -1.915 local terms energy: -201.383365 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -744.486577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.486577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.086577 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -164.394 Base-Backbone interact. energy: -1.026 local terms energy: -182.831065 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1110.716734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.716734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.716734 (E_RNA) where: Base-Base interactions energy: -650.399 where: short stacking energy: -291.908 Base-Backbone interact. energy: -0.148 local terms energy: -316.169019 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -63.011 flat angles P-C4'-P energy: -49.437 tors. eta vs tors. theta energy: -90.605 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1010.479388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.479388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.279388 (E_RNA) where: Base-Base interactions energy: -586.339 where: short stacking energy: -267.771 Base-Backbone interact. energy: 0.686 local terms energy: -282.626421 where: bonds (distance) C4'-P energy: -59.262 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -59.609 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -73.455 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1038.614252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.614252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.414252 (E_RNA) where: Base-Base interactions energy: -614.772 where: short stacking energy: -279.675 Base-Backbone interact. energy: -2.342 local terms energy: -279.300100 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -56.151 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -81.148 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1000.536883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.536883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.336883 (E_RNA) where: Base-Base interactions energy: -584.949 where: short stacking energy: -244.511 Base-Backbone interact. energy: -0.833 local terms energy: -272.555134 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -59.089 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -74.768 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -967.323341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.323341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.323341 (E_RNA) where: Base-Base interactions energy: -538.599 where: short stacking energy: -223.170 Base-Backbone interact. energy: -0.390 local terms energy: -284.334472 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -59.786 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -77.198 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -933.624560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.624560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.624560 (E_RNA) where: Base-Base interactions energy: -532.062 where: short stacking energy: -228.600 Base-Backbone interact. energy: -0.829 local terms energy: -256.733760 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -62.144 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -878.675258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.675258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.675258 (E_RNA) where: Base-Base interactions energy: -469.284 where: short stacking energy: -202.229 Base-Backbone interact. energy: 0.304 local terms energy: -265.695389 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -61.300 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -805.523304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.523304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.923304 (E_RNA) where: Base-Base interactions energy: -444.521 where: short stacking energy: -182.171 Base-Backbone interact. energy: -0.070 local terms energy: -222.332323 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -776.232879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.232879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.032879 (E_RNA) where: Base-Base interactions energy: -424.630 where: short stacking energy: -163.621 Base-Backbone interact. energy: -3.003 local terms energy: -206.400183 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -742.919045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.919045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.919045 (E_RNA) where: Base-Base interactions energy: -410.625 where: short stacking energy: -170.567 Base-Backbone interact. energy: 1.476 local terms energy: -189.769800 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1109.100060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.100060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.100060 (E_RNA) where: Base-Base interactions energy: -644.720 where: short stacking energy: -291.797 Base-Backbone interact. energy: -0.392 local terms energy: -319.987911 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -59.837 flat angles C4'-P-C4' energy: -65.327 flat angles P-C4'-P energy: -49.669 tors. eta vs tors. theta energy: -87.582 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1013.059350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.059350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.859350 (E_RNA) where: Base-Base interactions energy: -577.528 where: short stacking energy: -260.357 Base-Backbone interact. energy: -0.489 local terms energy: -292.842323 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -57.606 flat angles C4'-P-C4' energy: -60.708 flat angles P-C4'-P energy: -45.873 tors. eta vs tors. theta energy: -78.813 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1034.167034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.167034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.567034 (E_RNA) where: Base-Base interactions energy: -616.667 where: short stacking energy: -269.122 Base-Backbone interact. energy: -0.909 local terms energy: -277.991452 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -83.901 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -986.969387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.969387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.969387 (E_RNA) where: Base-Base interactions energy: -576.193 where: short stacking energy: -233.767 Base-Backbone interact. energy: -1.150 local terms energy: -265.626161 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -72.273 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -981.414052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.414052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.414052 (E_RNA) where: Base-Base interactions energy: -569.092 where: short stacking energy: -250.763 Base-Backbone interact. energy: -0.155 local terms energy: -268.166736 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -78.044 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -874.585514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.585514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.385514 (E_RNA) where: Base-Base interactions energy: -491.176 where: short stacking energy: -211.170 Base-Backbone interact. energy: -0.104 local terms energy: -241.106407 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -849.628616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.628616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.028616 (E_RNA) where: Base-Base interactions energy: -457.287 where: short stacking energy: -189.005 Base-Backbone interact. energy: -0.333 local terms energy: -253.409068 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -63.539 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -58.662 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -813.409339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.409339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.209339 (E_RNA) where: Base-Base interactions energy: -445.547 where: short stacking energy: -175.350 Base-Backbone interact. energy: 2.095 local terms energy: -227.756811 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -58.630 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -801.344614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.344614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.144614 (E_RNA) where: Base-Base interactions energy: -445.865 where: short stacking energy: -186.440 Base-Backbone interact. energy: -1.960 local terms energy: -211.319862 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -755.972918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.972918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.572918 (E_RNA) where: Base-Base interactions energy: -425.118 where: short stacking energy: -181.048 Base-Backbone interact. energy: 0.534 local terms energy: -190.989009 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -59.187 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1104.405291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.405291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.405291 (E_RNA) where: Base-Base interactions energy: -657.915 where: short stacking energy: -285.277 Base-Backbone interact. energy: 0.652 local terms energy: -303.142611 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -60.714 flat angles C4'-P-C4' energy: -67.442 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -86.444 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1028.911984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.911984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.711984 (E_RNA) where: Base-Base interactions energy: -594.814 where: short stacking energy: -249.522 Base-Backbone interact. energy: -1.023 local terms energy: -290.875264 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -80.920 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1006.118917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.118917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.918917 (E_RNA) where: Base-Base interactions energy: -577.852 where: short stacking energy: -238.764 Base-Backbone interact. energy: -0.902 local terms energy: -285.164917 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -58.837 flat angles C4'-P-C4' energy: -64.405 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -75.015 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -961.816390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.816390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.616390 (E_RNA) where: Base-Base interactions energy: -527.490 where: short stacking energy: -226.522 Base-Backbone interact. energy: -0.454 local terms energy: -291.672059 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -59.620 flat angles C4'-P-C4' energy: -59.014 flat angles P-C4'-P energy: -47.690 tors. eta vs tors. theta energy: -67.977 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -953.122708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.122708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.522708 (E_RNA) where: Base-Base interactions energy: -557.580 where: short stacking energy: -227.587 Base-Backbone interact. energy: -1.350 local terms energy: -255.591926 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -61.613 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -912.358593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.358593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.158593 (E_RNA) where: Base-Base interactions energy: -499.442 where: short stacking energy: -225.780 Base-Backbone interact. energy: 0.424 local terms energy: -271.141062 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -54.332 flat angles C4'-P-C4' energy: -62.572 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -62.604 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -865.180227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.180227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.180227 (E_RNA) where: Base-Base interactions energy: -478.627 where: short stacking energy: -207.470 Base-Backbone interact. energy: -0.176 local terms energy: -251.377163 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -61.128 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -56.086 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: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -847.228402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.228402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.828402 (E_RNA) where: Base-Base interactions energy: -477.585 where: short stacking energy: -193.722 Base-Backbone interact. energy: 1.146 local terms energy: -230.389877 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -806.893359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.893359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.493359 (E_RNA) where: Base-Base interactions energy: -438.234 where: short stacking energy: -164.095 Base-Backbone interact. energy: -1.035 local terms energy: -227.225149 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -717.075046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.075046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.475046 (E_RNA) where: Base-Base interactions energy: -381.779 where: short stacking energy: -149.802 Base-Backbone interact. energy: -2.051 local terms energy: -194.645471 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1062.907861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.907861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.907861 (E_RNA) where: Base-Base interactions energy: -620.057 where: short stacking energy: -274.304 Base-Backbone interact. energy: -0.037 local terms energy: -298.813396 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -57.256 flat angles C4'-P-C4' energy: -57.492 flat angles P-C4'-P energy: -43.258 tors. eta vs tors. theta energy: -85.985 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1083.447844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.447844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.447844 (E_RNA) where: Base-Base interactions energy: -639.214 where: short stacking energy: -274.592 Base-Backbone interact. energy: -0.467 local terms energy: -299.766716 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -61.855 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -46.335 tors. eta vs tors. theta energy: -87.615 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -999.207114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.207114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.207114 (E_RNA) where: Base-Base interactions energy: -576.766 where: short stacking energy: -262.565 Base-Backbone interact. energy: -0.132 local terms energy: -278.308736 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -81.150 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -943.463160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.463160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.263160 (E_RNA) where: Base-Base interactions energy: -537.391 where: short stacking energy: -238.595 Base-Backbone interact. energy: -0.838 local terms energy: -263.033829 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -71.582 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -974.340360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.340360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.340360 (E_RNA) where: Base-Base interactions energy: -547.500 where: short stacking energy: -233.091 Base-Backbone interact. energy: -0.789 local terms energy: -282.051284 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -73.611 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -918.942728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.942728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.942728 (E_RNA) where: Base-Base interactions energy: -509.554 where: short stacking energy: -215.228 Base-Backbone interact. energy: -0.719 local terms energy: -264.669426 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -64.303 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -870.086123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.086123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.286123 (E_RNA) where: Base-Base interactions energy: -487.939 where: short stacking energy: -217.506 Base-Backbone interact. energy: 0.307 local terms energy: -245.654139 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -59.400 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: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -871.851262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.851262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.651262 (E_RNA) where: Base-Base interactions energy: -504.695 where: short stacking energy: -202.616 Base-Backbone interact. energy: -1.341 local terms energy: -223.614419 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -54.654 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -797.455201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.455201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.055201 (E_RNA) where: Base-Base interactions energy: -445.536 where: short stacking energy: -180.369 Base-Backbone interact. energy: 1.100 local terms energy: -212.619560 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -675.863684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.863684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.463684 (E_RNA) where: Base-Base interactions energy: -367.588 where: short stacking energy: -139.595 Base-Backbone interact. energy: -0.613 local terms energy: -176.263010 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1067.521965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.521965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.521965 (E_RNA) where: Base-Base interactions energy: -611.821 where: short stacking energy: -265.636 Base-Backbone interact. energy: 0.343 local terms energy: -312.043279 where: bonds (distance) C4'-P energy: -54.926 bonds (distance) P-C4' energy: -62.431 flat angles C4'-P-C4' energy: -68.915 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -84.205 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1070.554630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.554630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.554630 (E_RNA) where: Base-Base interactions energy: -635.203 where: short stacking energy: -275.036 Base-Backbone interact. energy: -0.057 local terms energy: -291.294702 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -59.287 flat angles P-C4'-P energy: -45.716 tors. eta vs tors. theta energy: -83.555 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -994.662433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.662433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.462433 (E_RNA) where: Base-Base interactions energy: -570.726 where: short stacking energy: -252.332 Base-Backbone interact. energy: -0.700 local terms energy: -281.035967 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -60.323 flat angles C4'-P-C4' energy: -58.358 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -73.776 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -995.791379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.791379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.791379 (E_RNA) where: Base-Base interactions energy: -594.055 where: short stacking energy: -229.980 Base-Backbone interact. energy: 0.461 local terms energy: -258.197404 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -68.959 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -960.618120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.618120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.618120 (E_RNA) where: Base-Base interactions energy: -565.690 where: short stacking energy: -248.344 Base-Backbone interact. energy: 0.119 local terms energy: -251.047151 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -57.145 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -68.921 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -912.414396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.414396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.014396 (E_RNA) where: Base-Base interactions energy: -501.128 where: short stacking energy: -219.026 Base-Backbone interact. energy: -0.017 local terms energy: -270.869761 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -70.231 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -873.314558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.314558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.314558 (E_RNA) where: Base-Base interactions energy: -481.182 where: short stacking energy: -188.241 Base-Backbone interact. energy: 0.099 local terms energy: -248.231454 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -63.774 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -866.237032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.237032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.837032 (E_RNA) where: Base-Base interactions energy: -493.996 where: short stacking energy: -202.775 Base-Backbone interact. energy: -1.174 local terms energy: -230.667943 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -783.176125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.176125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.576125 (E_RNA) where: Base-Base interactions energy: -427.107 where: short stacking energy: -187.905 Base-Backbone interact. energy: 2.929 local terms energy: -220.398626 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -691.761183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.761183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.961183 (E_RNA) where: Base-Base interactions energy: -386.075 where: short stacking energy: -138.230 Base-Backbone interact. energy: -0.025 local terms energy: -177.861025 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1103.728568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.728568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.728568 (E_RNA) where: Base-Base interactions energy: -648.294 where: short stacking energy: -286.984 Base-Backbone interact. energy: -1.027 local terms energy: -310.407494 where: bonds (distance) C4'-P energy: -55.289 bonds (distance) P-C4' energy: -61.131 flat angles C4'-P-C4' energy: -62.864 flat angles P-C4'-P energy: -46.764 tors. eta vs tors. theta energy: -84.360 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1060.642174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.642174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.442174 (E_RNA) where: Base-Base interactions energy: -610.783 where: short stacking energy: -272.802 Base-Backbone interact. energy: 0.781 local terms energy: -308.439960 where: bonds (distance) C4'-P energy: -54.148 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -65.369 flat angles P-C4'-P energy: -53.689 tors. eta vs tors. theta energy: -83.975 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1001.889321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.889321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.489321 (E_RNA) where: Base-Base interactions energy: -559.655 where: short stacking energy: -244.672 Base-Backbone interact. energy: -1.101 local terms energy: -300.733470 where: bonds (distance) C4'-P energy: -58.805 bonds (distance) P-C4' energy: -62.571 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -78.486 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1005.566333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.566333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.566333 (E_RNA) where: Base-Base interactions energy: -587.306 where: short stacking energy: -239.083 Base-Backbone interact. energy: -0.571 local terms energy: -273.689775 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -72.712 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -950.045292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.045292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.045292 (E_RNA) where: Base-Base interactions energy: -531.498 where: short stacking energy: -246.930 Base-Backbone interact. energy: -0.499 local terms energy: -274.048372 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -59.203 flat angles C4'-P-C4' energy: -64.384 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -72.074 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -916.114669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.114669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.914669 (E_RNA) where: Base-Base interactions energy: -515.456 where: short stacking energy: -229.257 Base-Backbone interact. energy: 1.321 local terms energy: -259.779032 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -69.820 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -878.995826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.995826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.795826 (E_RNA) where: Base-Base interactions energy: -473.343 where: short stacking energy: -192.358 Base-Backbone interact. energy: -1.259 local terms energy: -262.193710 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -57.813 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -863.504113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.504113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.104113 (E_RNA) where: Base-Base interactions energy: -483.164 where: short stacking energy: -202.156 Base-Backbone interact. energy: 1.769 local terms energy: -241.709085 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -58.670 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -786.456222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.456222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.856222 (E_RNA) where: Base-Base interactions energy: -407.990 where: short stacking energy: -162.339 Base-Backbone interact. energy: 0.220 local terms energy: -240.086166 where: bonds (distance) C4'-P energy: -55.604 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -677.564709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.564709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.564709 (E_RNA) where: Base-Base interactions energy: -382.316 where: short stacking energy: -148.876 Base-Backbone interact. energy: -0.440 local terms energy: -168.807755 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -27.206 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: 253 Temperature: 0.900000 Total energy: -1106.176562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.176562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.776562 (E_RNA) where: Base-Base interactions energy: -646.292 where: short stacking energy: -292.079 Base-Backbone interact. energy: -0.431 local terms energy: -319.053308 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -58.908 flat angles C4'-P-C4' energy: -65.286 flat angles P-C4'-P energy: -49.702 tors. eta vs tors. theta energy: -90.399 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1053.608235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.608235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.208235 (E_RNA) where: Base-Base interactions energy: -625.356 where: short stacking energy: -265.534 Base-Backbone interact. energy: -0.025 local terms energy: -287.828101 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -59.520 flat angles P-C4'-P energy: -45.878 tors. eta vs tors. theta energy: -75.241 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -993.999123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.999123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.999123 (E_RNA) where: Base-Base interactions energy: -575.796 where: short stacking energy: -254.282 Base-Backbone interact. energy: -2.305 local terms energy: -271.897412 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -59.738 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -71.230 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -968.299246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.299246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.899246 (E_RNA) where: Base-Base interactions energy: -554.996 where: short stacking energy: -244.624 Base-Backbone interact. energy: -0.160 local terms energy: -272.743236 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -72.884 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1001.715712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.715712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.315712 (E_RNA) where: Base-Base interactions energy: -589.193 where: short stacking energy: -233.309 Base-Backbone interact. energy: -2.353 local terms energy: -269.770258 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -76.283 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -887.524546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.524546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.324546 (E_RNA) where: Base-Base interactions energy: -508.344 where: short stacking energy: -211.094 Base-Backbone interact. energy: -0.762 local terms energy: -236.218223 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -892.363413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.363413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.963413 (E_RNA) where: Base-Base interactions energy: -515.319 where: short stacking energy: -236.476 Base-Backbone interact. energy: -0.110 local terms energy: -236.535208 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -66.403 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -855.866092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.866092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.666092 (E_RNA) where: Base-Base interactions energy: -481.905 where: short stacking energy: -211.207 Base-Backbone interact. energy: -0.337 local terms energy: -231.424013 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -58.632 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -793.503333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.503333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.503333 (E_RNA) where: Base-Base interactions energy: -437.386 where: short stacking energy: -186.372 Base-Backbone interact. energy: -0.200 local terms energy: -220.917997 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -692.036903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.036903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.836903 (E_RNA) where: Base-Base interactions energy: -371.793 where: short stacking energy: -143.439 Base-Backbone interact. energy: -0.289 local terms energy: -195.754297 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1071.990051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.990051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.390051 (E_RNA) where: Base-Base interactions energy: -624.104 where: short stacking energy: -277.382 Base-Backbone interact. energy: -0.178 local terms energy: -309.108335 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -63.733 flat angles C4'-P-C4' energy: -60.932 flat angles P-C4'-P energy: -47.736 tors. eta vs tors. theta energy: -82.872 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1090.422891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.422891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.822891 (E_RNA) where: Base-Base interactions energy: -647.446 where: short stacking energy: -281.602 Base-Backbone interact. energy: -1.804 local terms energy: -302.573593 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -49.361 tors. eta vs tors. theta energy: -86.030 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1002.200322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.200322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.200322 (E_RNA) where: Base-Base interactions energy: -576.679 where: short stacking energy: -239.944 Base-Backbone interact. energy: -2.483 local terms energy: -279.038085 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -41.140 tors. eta vs tors. theta energy: -71.099 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -968.199469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.199469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.199469 (E_RNA) where: Base-Base interactions energy: -541.779 where: short stacking energy: -253.695 Base-Backbone interact. energy: -1.857 local terms energy: -280.562911 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -66.958 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -77.107 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -985.365110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.365110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.165110 (E_RNA) where: Base-Base interactions energy: -577.179 where: short stacking energy: -232.080 Base-Backbone interact. energy: -1.218 local terms energy: -264.768553 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -67.773 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -907.506644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.506644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.106644 (E_RNA) where: Base-Base interactions energy: -507.060 where: short stacking energy: -218.028 Base-Backbone interact. energy: -1.755 local terms energy: -258.291665 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -62.237 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -63.382 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -879.827924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.827924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.627924 (E_RNA) where: Base-Base interactions energy: -487.046 where: short stacking energy: -198.603 Base-Backbone interact. energy: 0.300 local terms energy: -250.881986 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -63.223 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -839.120612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.120612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.920612 (E_RNA) where: Base-Base interactions energy: -453.909 where: short stacking energy: -176.757 Base-Backbone interact. energy: -1.591 local terms energy: -241.420319 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -53.642 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -803.625151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.625151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.025151 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -193.875 Base-Backbone interact. energy: -2.035 local terms energy: -226.813390 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -673.197808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.197808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.597808 (E_RNA) where: Base-Base interactions energy: -357.188 where: short stacking energy: -132.240 Base-Backbone interact. energy: -1.092 local terms energy: -194.317297 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -18.352 Dist. restrs. and SS energy: -120.600 (S_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: 255 Temperature: 0.900000 Total energy: -1105.631014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.631014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.431014 (E_RNA) where: Base-Base interactions energy: -650.694 where: short stacking energy: -277.066 Base-Backbone interact. energy: 0.008 local terms energy: -312.744974 where: bonds (distance) C4'-P energy: -56.819 bonds (distance) P-C4' energy: -59.314 flat angles C4'-P-C4' energy: -64.242 flat angles P-C4'-P energy: -46.025 tors. eta vs tors. theta energy: -86.346 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1083.073709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.073709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.073709 (E_RNA) where: Base-Base interactions energy: -644.043 where: short stacking energy: -282.343 Base-Backbone interact. energy: -0.320 local terms energy: -294.711483 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -67.671 flat angles P-C4'-P energy: -48.557 tors. eta vs tors. theta energy: -87.929 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -997.278115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.278115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.078115 (E_RNA) where: Base-Base interactions energy: -586.913 where: short stacking energy: -254.451 Base-Backbone interact. energy: -2.630 local terms energy: -265.535288 where: bonds (distance) C4'-P energy: -58.133 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -71.248 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1023.115703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.115703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.915703 (E_RNA) where: Base-Base interactions energy: -611.676 where: short stacking energy: -253.863 Base-Backbone interact. energy: -1.160 local terms energy: -268.079333 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -72.086 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -933.266866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.266866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.866866 (E_RNA) where: Base-Base interactions energy: -526.856 where: short stacking energy: -238.902 Base-Backbone interact. energy: -0.296 local terms energy: -265.715263 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -55.056 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -42.182 tors. eta vs tors. theta energy: -64.199 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -914.762928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.762928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.562928 (E_RNA) where: Base-Base interactions energy: -534.824 where: short stacking energy: -239.304 Base-Backbone interact. energy: 2.531 local terms energy: -240.269842 where: bonds (distance) C4'-P energy: -61.981 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -59.464 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -868.275352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.275352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.075352 (E_RNA) where: Base-Base interactions energy: -486.541 where: short stacking energy: -209.738 Base-Backbone interact. energy: 0.638 local terms energy: -240.172634 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -60.465 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -836.219836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.219836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.819836 (E_RNA) where: Base-Base interactions energy: -469.655 where: short stacking energy: -185.958 Base-Backbone interact. energy: -1.489 local terms energy: -224.675726 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -779.332010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.332010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.932010 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -169.283 Base-Backbone interact. energy: -2.032 local terms energy: -205.309305 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -668.647093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.647093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.647093 (E_RNA) where: Base-Base interactions energy: -345.633 where: short stacking energy: -143.808 Base-Backbone interact. energy: -0.658 local terms energy: -205.356945 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1097.397160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.397160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.397160 (E_RNA) where: Base-Base interactions energy: -639.203 where: short stacking energy: -282.605 Base-Backbone interact. energy: 0.802 local terms energy: -314.996232 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -57.551 flat angles C4'-P-C4' energy: -65.351 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -86.267 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1068.678924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.678924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.478924 (E_RNA) where: Base-Base interactions energy: -630.852 where: short stacking energy: -277.411 Base-Backbone interact. energy: -0.235 local terms energy: -295.392308 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -62.577 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -87.967 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1016.475642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.475642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.475642 (E_RNA) where: Base-Base interactions energy: -586.503 where: short stacking energy: -245.899 Base-Backbone interact. energy: -1.348 local terms energy: -284.625063 where: bonds (distance) C4'-P energy: -57.836 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -66.343 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -72.836 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -974.569877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.569877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.569877 (E_RNA) where: Base-Base interactions energy: -589.469 where: short stacking energy: -228.797 Base-Backbone interact. energy: -1.176 local terms energy: -239.925572 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -57.338 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -924.549024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.549024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.349024 (E_RNA) where: Base-Base interactions energy: -523.131 where: short stacking energy: -220.374 Base-Backbone interact. energy: -1.064 local terms energy: -258.153811 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -67.499 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -891.828824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.828824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.628824 (E_RNA) where: Base-Base interactions energy: -497.418 where: short stacking energy: -211.761 Base-Backbone interact. energy: -0.218 local terms energy: -251.993064 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -56.170 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -889.218683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.218683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.218683 (E_RNA) where: Base-Base interactions energy: -496.815 where: short stacking energy: -219.905 Base-Backbone interact. energy: -0.470 local terms energy: -247.934567 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -62.366 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -65.052 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -838.326420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.326420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.926420 (E_RNA) where: Base-Base interactions energy: -459.987 where: short stacking energy: -190.486 Base-Backbone interact. energy: 1.629 local terms energy: -239.568258 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -803.059257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.059257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.059257 (E_RNA) where: Base-Base interactions energy: -452.048 where: short stacking energy: -187.295 Base-Backbone interact. energy: -0.095 local terms energy: -206.916639 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -675.620019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.620019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.620019 (E_RNA) where: Base-Base interactions energy: -368.676 where: short stacking energy: -128.968 Base-Backbone interact. energy: -0.824 local terms energy: -171.119425 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -21.458 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: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1082.393285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.393285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.193285 (E_RNA) where: Base-Base interactions energy: -652.867 where: short stacking energy: -275.779 Base-Backbone interact. energy: -0.946 local terms energy: -286.379645 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -44.008 tors. eta vs tors. theta energy: -83.152 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1069.521927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.521927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.121927 (E_RNA) where: Base-Base interactions energy: -641.127 where: short stacking energy: -279.820 Base-Backbone interact. energy: -0.198 local terms energy: -287.796318 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -61.627 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -44.635 tors. eta vs tors. theta energy: -85.580 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -991.110669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.110669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.110669 (E_RNA) where: Base-Base interactions energy: -557.398 where: short stacking energy: -249.587 Base-Backbone interact. energy: -0.091 local terms energy: -289.621763 where: bonds (distance) C4'-P energy: -60.284 bonds (distance) P-C4' energy: -57.394 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -73.341 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -973.658493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.658493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.658493 (E_RNA) where: Base-Base interactions energy: -575.099 where: short stacking energy: -243.127 Base-Backbone interact. energy: -1.385 local terms energy: -253.174534 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -61.975 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -954.633507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.633507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.433507 (E_RNA) where: Base-Base interactions energy: -561.528 where: short stacking energy: -250.050 Base-Backbone interact. energy: -0.614 local terms energy: -250.291975 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -62.489 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -71.517 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -857.401794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.401794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.001794 (E_RNA) where: Base-Base interactions energy: -478.971 where: short stacking energy: -197.075 Base-Backbone interact. energy: -1.835 local terms energy: -236.196136 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -885.832267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.832267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.632267 (E_RNA) where: Base-Base interactions energy: -496.326 where: short stacking energy: -213.322 Base-Backbone interact. energy: 1.024 local terms energy: -248.329347 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -60.834 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -806.522758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.522758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.522758 (E_RNA) where: Base-Base interactions energy: -438.912 where: short stacking energy: -191.412 Base-Backbone interact. energy: -0.189 local terms energy: -223.421099 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -54.791 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -762.168095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.168095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.568095 (E_RNA) where: Base-Base interactions energy: -404.565 where: short stacking energy: -172.566 Base-Backbone interact. energy: 0.470 local terms energy: -219.472745 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -664.010486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.010486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.410486 (E_RNA) where: Base-Base interactions energy: -357.471 where: short stacking energy: -139.032 Base-Backbone interact. energy: 1.884 local terms energy: -187.824022 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1090.631175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.631175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.431175 (E_RNA) where: Base-Base interactions energy: -645.811 where: short stacking energy: -278.729 Base-Backbone interact. energy: 1.499 local terms energy: -304.119333 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -64.606 flat angles C4'-P-C4' energy: -63.243 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -85.378 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1070.231325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.231325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.231325 (E_RNA) where: Base-Base interactions energy: -632.705 where: short stacking energy: -274.281 Base-Backbone interact. energy: 0.972 local terms energy: -294.497686 where: bonds (distance) C4'-P energy: -58.346 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -65.238 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -80.220 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -993.047715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.047715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.847715 (E_RNA) where: Base-Base interactions energy: -564.141 where: short stacking energy: -236.661 Base-Backbone interact. energy: -0.697 local terms energy: -286.009587 where: bonds (distance) C4'-P energy: -57.934 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -60.603 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -70.611 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -978.188379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.188379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.788379 (E_RNA) where: Base-Base interactions energy: -557.088 where: short stacking energy: -243.347 Base-Backbone interact. energy: -1.818 local terms energy: -278.882314 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -75.510 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -910.117712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.117712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.117712 (E_RNA) where: Base-Base interactions energy: -517.283 where: short stacking energy: -222.473 Base-Backbone interact. energy: -1.015 local terms energy: -247.818819 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -60.137 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -885.797799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.797799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.597799 (E_RNA) where: Base-Base interactions energy: -511.734 where: short stacking energy: -213.371 Base-Backbone interact. energy: -1.750 local terms energy: -230.114624 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -893.318436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.318436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.318436 (E_RNA) where: Base-Base interactions energy: -497.045 where: short stacking energy: -224.260 Base-Backbone interact. energy: -0.276 local terms energy: -251.997458 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -54.134 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -60.326 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -819.648187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.648187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.648187 (E_RNA) where: Base-Base interactions energy: -448.747 where: short stacking energy: -170.096 Base-Backbone interact. energy: 1.735 local terms energy: -228.636056 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -713.762903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.762903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.362903 (E_RNA) where: Base-Base interactions energy: -369.961 where: short stacking energy: -155.724 Base-Backbone interact. energy: 2.707 local terms energy: -206.108619 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -732.761406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.761406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.561406 (E_RNA) where: Base-Base interactions energy: -400.221 where: short stacking energy: -163.625 Base-Backbone interact. energy: 1.937 local terms energy: -192.277507 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1081.372751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.372751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.172751 (E_RNA) where: Base-Base interactions energy: -627.820 where: short stacking energy: -281.559 Base-Backbone interact. energy: 0.264 local terms energy: -311.616794 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -60.024 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -87.367 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1072.793495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.793495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.593495 (E_RNA) where: Base-Base interactions energy: -630.636 where: short stacking energy: -281.164 Base-Backbone interact. energy: -0.158 local terms energy: -299.800075 where: bonds (distance) C4'-P energy: -62.974 bonds (distance) P-C4' energy: -53.454 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -80.653 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -981.605048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.605048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.205048 (E_RNA) where: Base-Base interactions energy: -578.557 where: short stacking energy: -250.786 Base-Backbone interact. energy: -0.224 local terms energy: -262.424181 where: bonds (distance) C4'-P energy: -57.785 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -56.795 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -64.967 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -959.909477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.909477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.509477 (E_RNA) where: Base-Base interactions energy: -547.964 where: short stacking energy: -243.086 Base-Backbone interact. energy: -0.839 local terms energy: -270.706770 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -53.076 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -46.902 tors. eta vs tors. theta energy: -70.214 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -903.184424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.184424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.584424 (E_RNA) where: Base-Base interactions energy: -507.741 where: short stacking energy: -212.172 Base-Backbone interact. energy: -1.749 local terms energy: -255.094515 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -59.335 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -956.301069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.301069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.901069 (E_RNA) where: Base-Base interactions energy: -550.838 where: short stacking energy: -247.424 Base-Backbone interact. energy: -1.103 local terms energy: -263.959910 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -71.101 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -899.318429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.318429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.118429 (E_RNA) where: Base-Base interactions energy: -505.378 where: short stacking energy: -229.724 Base-Backbone interact. energy: -1.229 local terms energy: -250.511722 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -67.831 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -838.441018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.441018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.041018 (E_RNA) where: Base-Base interactions energy: -478.423 where: short stacking energy: -200.549 Base-Backbone interact. energy: -0.123 local terms energy: -219.494834 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -57.415 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -744.704609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.704609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.704609 (E_RNA) where: Base-Base interactions energy: -405.746 where: short stacking energy: -157.360 Base-Backbone interact. energy: 0.414 local terms energy: -195.372065 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -711.449148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.449148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.849148 (E_RNA) where: Base-Base interactions energy: -390.976 where: short stacking energy: -151.288 Base-Backbone interact. energy: -1.377 local terms energy: -180.496009 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1101.930102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.930102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.730102 (E_RNA) where: Base-Base interactions energy: -642.154 where: short stacking energy: -282.535 Base-Backbone interact. energy: -0.099 local terms energy: -317.476526 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -60.984 flat angles C4'-P-C4' energy: -66.748 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -92.250 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1093.663270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.663270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.463270 (E_RNA) where: Base-Base interactions energy: -648.910 where: short stacking energy: -293.794 Base-Backbone interact. energy: -0.474 local terms energy: -302.079285 where: bonds (distance) C4'-P energy: -59.339 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -43.446 tors. eta vs tors. theta energy: -88.862 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1005.622914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.622914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.422914 (E_RNA) where: Base-Base interactions energy: -595.911 where: short stacking energy: -253.827 Base-Backbone interact. energy: 0.342 local terms energy: -267.853469 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -62.255 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -69.032 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -965.448426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.448426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.048426 (E_RNA) where: Base-Base interactions energy: -553.340 where: short stacking energy: -241.532 Base-Backbone interact. energy: -0.020 local terms energy: -271.688090 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -53.773 flat angles C4'-P-C4' energy: -59.194 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -70.480 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -905.661872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.661872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.061872 (E_RNA) where: Base-Base interactions energy: -514.964 where: short stacking energy: -215.971 Base-Backbone interact. energy: -0.877 local terms energy: -251.220638 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -58.699 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -58.333 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -863.882844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.882844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.682844 (E_RNA) where: Base-Base interactions energy: -470.584 where: short stacking energy: -211.163 Base-Backbone interact. energy: 0.456 local terms energy: -251.555327 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -55.007 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -875.416736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.416736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.016736 (E_RNA) where: Base-Base interactions energy: -501.453 where: short stacking energy: -204.759 Base-Backbone interact. energy: -0.050 local terms energy: -233.513650 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -862.853550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.853550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.053550 (E_RNA) where: Base-Base interactions energy: -495.556 where: short stacking energy: -208.047 Base-Backbone interact. energy: -1.053 local terms energy: -229.444624 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -63.785 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -54.998 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -745.339242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.339242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.739242 (E_RNA) where: Base-Base interactions energy: -394.078 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.456 local terms energy: -212.205421 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -753.878558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.878558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.678558 (E_RNA) where: Base-Base interactions energy: -405.315 where: short stacking energy: -158.841 Base-Backbone interact. energy: 2.751 local terms energy: -209.114804 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1066.978258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.978258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.778258 (E_RNA) where: Base-Base interactions energy: -620.962 where: short stacking energy: -280.369 Base-Backbone interact. energy: 0.728 local terms energy: -304.545075 where: bonds (distance) C4'-P energy: -58.649 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -68.529 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -85.870 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1080.887965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.887965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.287965 (E_RNA) where: Base-Base interactions energy: -627.898 where: short stacking energy: -270.084 Base-Backbone interact. energy: -0.220 local terms energy: -314.169191 where: bonds (distance) C4'-P energy: -62.596 bonds (distance) P-C4' energy: -58.054 flat angles C4'-P-C4' energy: -62.777 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -84.278 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -996.587655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.587655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.387655 (E_RNA) where: Base-Base interactions energy: -573.434 where: short stacking energy: -246.500 Base-Backbone interact. energy: -0.439 local terms energy: -280.514145 where: bonds (distance) C4'-P energy: -56.830 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -73.771 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -947.160301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.160301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.160301 (E_RNA) where: Base-Base interactions energy: -531.265 where: short stacking energy: -227.354 Base-Backbone interact. energy: 2.754 local terms energy: -274.650117 where: bonds (distance) C4'-P energy: -55.914 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -64.505 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -64.230 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -896.031604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.031604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.431604 (E_RNA) where: Base-Base interactions energy: -501.887 where: short stacking energy: -220.902 Base-Backbone interact. energy: 0.018 local terms energy: -255.562306 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -61.521 flat angles P-C4'-P energy: -45.712 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -849.888503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.888503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.488503 (E_RNA) where: Base-Base interactions energy: -470.355 where: short stacking energy: -189.162 Base-Backbone interact. energy: 1.185 local terms energy: -240.318083 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -833.912299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.912299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.712299 (E_RNA) where: Base-Base interactions energy: -446.413 where: short stacking energy: -197.671 Base-Backbone interact. energy: -0.873 local terms energy: -244.426313 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -858.724216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.724216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.724216 (E_RNA) where: Base-Base interactions energy: -489.454 where: short stacking energy: -196.001 Base-Backbone interact. energy: -1.471 local terms energy: -223.799144 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -768.226434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.226434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.226434 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -178.805 Base-Backbone interact. energy: -0.396 local terms energy: -211.884719 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -765.829754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.829754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.429754 (E_RNA) where: Base-Base interactions energy: -410.779 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.444 local terms energy: -214.206579 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -59.674 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1103.402696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.402696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.202696 (E_RNA) where: Base-Base interactions energy: -642.266 where: short stacking energy: -300.091 Base-Backbone interact. energy: -0.425 local terms energy: -318.511744 where: bonds (distance) C4'-P energy: -61.789 bonds (distance) P-C4' energy: -57.485 flat angles C4'-P-C4' energy: -62.269 flat angles P-C4'-P energy: -50.653 tors. eta vs tors. theta energy: -86.316 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1057.243662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.243662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.243662 (E_RNA) where: Base-Base interactions energy: -620.390 where: short stacking energy: -276.365 Base-Backbone interact. energy: 0.354 local terms energy: -293.207954 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -63.418 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -82.667 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1010.208209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.208209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.208209 (E_RNA) where: Base-Base interactions energy: -591.452 where: short stacking energy: -248.047 Base-Backbone interact. energy: -1.832 local terms energy: -272.924878 where: bonds (distance) C4'-P energy: -54.305 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -55.616 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -72.347 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -964.423170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.423170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.023170 (E_RNA) where: Base-Base interactions energy: -563.458 where: short stacking energy: -242.420 Base-Backbone interact. energy: -1.042 local terms energy: -259.523338 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -62.664 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -61.084 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -897.149849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.149849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.949849 (E_RNA) where: Base-Base interactions energy: -506.044 where: short stacking energy: -214.226 Base-Backbone interact. energy: 1.893 local terms energy: -250.798722 where: bonds (distance) C4'-P energy: -56.524 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -863.110640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.110640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.910640 (E_RNA) where: Base-Base interactions energy: -482.865 where: short stacking energy: -206.496 Base-Backbone interact. energy: 0.404 local terms energy: -238.449842 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -880.175184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.175184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.575184 (E_RNA) where: Base-Base interactions energy: -500.912 where: short stacking energy: -208.432 Base-Backbone interact. energy: -0.737 local terms energy: -239.926497 where: bonds (distance) C4'-P energy: -54.421 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -58.145 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -846.193533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.193533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.193533 (E_RNA) where: Base-Base interactions energy: -449.109 where: short stacking energy: -190.230 Base-Backbone interact. energy: -0.636 local terms energy: -252.448521 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -771.509655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.509655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.509655 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -186.852 Base-Backbone interact. energy: -1.489 local terms energy: -200.200051 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -42.755 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: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -751.055658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.055658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.855658 (E_RNA) where: Base-Base interactions energy: -406.193 where: short stacking energy: -154.712 Base-Backbone interact. energy: -1.131 local terms energy: -201.531418 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1127.561185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.561185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.361185 (E_RNA) where: Base-Base interactions energy: -671.655 where: short stacking energy: -284.054 Base-Backbone interact. energy: 0.884 local terms energy: -314.589988 where: bonds (distance) C4'-P energy: -59.312 bonds (distance) P-C4' energy: -57.742 flat angles C4'-P-C4' energy: -62.676 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -90.634 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1033.556199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.556199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.356199 (E_RNA) where: Base-Base interactions energy: -590.779 where: short stacking energy: -252.671 Base-Backbone interact. energy: 0.319 local terms energy: -300.896040 where: bonds (distance) C4'-P energy: -57.208 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -68.415 flat angles P-C4'-P energy: -48.014 tors. eta vs tors. theta energy: -79.599 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1024.001809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.001809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.801809 (E_RNA) where: Base-Base interactions energy: -607.543 where: short stacking energy: -268.854 Base-Backbone interact. energy: -0.406 local terms energy: -273.852715 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -60.909 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -75.661 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -968.365282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.365282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.365282 (E_RNA) where: Base-Base interactions energy: -555.567 where: short stacking energy: -244.259 Base-Backbone interact. energy: -0.591 local terms energy: -268.208173 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -76.507 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -910.003958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.003958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.603958 (E_RNA) where: Base-Base interactions energy: -526.944 where: short stacking energy: -218.592 Base-Backbone interact. energy: -0.513 local terms energy: -242.146918 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -61.391 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -54.865 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -910.852847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.852847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.652847 (E_RNA) where: Base-Base interactions energy: -540.709 where: short stacking energy: -210.432 Base-Backbone interact. energy: -1.724 local terms energy: -226.220232 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -64.524 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -854.204193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.204193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.404193 (E_RNA) where: Base-Base interactions energy: -498.693 where: short stacking energy: -206.525 Base-Backbone interact. energy: 0.462 local terms energy: -219.173321 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -64.591 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: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -829.769542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.769542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.169542 (E_RNA) where: Base-Base interactions energy: -463.344 where: short stacking energy: -194.186 Base-Backbone interact. energy: -1.405 local terms energy: -226.420308 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -777.632286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.632286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.832286 (E_RNA) where: Base-Base interactions energy: -423.641 where: short stacking energy: -165.915 Base-Backbone interact. energy: -1.597 local terms energy: -215.594214 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -735.177683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.177683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.177683 (E_RNA) where: Base-Base interactions energy: -396.810 where: short stacking energy: -160.675 Base-Backbone interact. energy: 3.838 local terms energy: -198.205870 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1113.555910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.555910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.555910 (E_RNA) where: Base-Base interactions energy: -663.341 where: short stacking energy: -274.057 Base-Backbone interact. energy: -1.533 local terms energy: -304.682102 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -66.157 flat angles P-C4'-P energy: -46.437 tors. eta vs tors. theta energy: -85.803 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1041.755833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.755833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.755833 (E_RNA) where: Base-Base interactions energy: -598.480 where: short stacking energy: -277.348 Base-Backbone interact. energy: -0.126 local terms energy: -299.150322 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -58.156 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -50.044 tors. eta vs tors. theta energy: -81.498 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -986.027642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.027642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.427642 (E_RNA) where: Base-Base interactions energy: -571.777 where: short stacking energy: -227.921 Base-Backbone interact. energy: 0.007 local terms energy: -275.657752 where: bonds (distance) C4'-P energy: -64.067 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -65.293 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1010.170883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.170883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.970883 (E_RNA) where: Base-Base interactions energy: -578.647 where: short stacking energy: -249.414 Base-Backbone interact. energy: -1.196 local terms energy: -288.127719 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -84.617 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -927.063659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.063659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.663659 (E_RNA) where: Base-Base interactions energy: -516.107 where: short stacking energy: -222.516 Base-Backbone interact. energy: -1.571 local terms energy: -268.985257 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -52.861 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -65.955 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -867.071621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.071621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.871621 (E_RNA) where: Base-Base interactions energy: -503.013 where: short stacking energy: -207.372 Base-Backbone interact. energy: -1.140 local terms energy: -220.719106 where: bonds (distance) C4'-P energy: -53.779 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -882.264551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.264551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.064551 (E_RNA) where: Base-Base interactions energy: -507.998 where: short stacking energy: -214.956 Base-Backbone interact. energy: 1.172 local terms energy: -233.237858 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -69.279 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -795.312287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.312287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.312287 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -183.667 Base-Backbone interact. energy: -0.011 local terms energy: -218.601978 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -777.013198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.013198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.013198 (E_RNA) where: Base-Base interactions energy: -429.512 where: short stacking energy: -174.616 Base-Backbone interact. energy: 0.705 local terms energy: -204.207024 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -745.746992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.746992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.946992 (E_RNA) where: Base-Base interactions energy: -398.012 where: short stacking energy: -167.484 Base-Backbone interact. energy: 1.803 local terms energy: -212.738758 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -42.304 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: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1080.680584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.680584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.080584 (E_RNA) where: Base-Base interactions energy: -632.593 where: short stacking energy: -280.835 Base-Backbone interact. energy: -1.099 local terms energy: -308.389015 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -63.094 flat angles C4'-P-C4' energy: -63.981 flat angles P-C4'-P energy: -42.330 tors. eta vs tors. theta energy: -88.168 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1053.171543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.171543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.171543 (E_RNA) where: Base-Base interactions energy: -602.002 where: short stacking energy: -265.991 Base-Backbone interact. energy: -0.670 local terms energy: -306.499596 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -61.051 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -45.345 tors. eta vs tors. theta energy: -83.473 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -973.960311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.960311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.760311 (E_RNA) where: Base-Base interactions energy: -556.504 where: short stacking energy: -233.741 Base-Backbone interact. energy: 0.433 local terms energy: -275.689672 where: bonds (distance) C4'-P energy: -54.850 bonds (distance) P-C4' energy: -59.984 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -66.855 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -995.792133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.792133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.592133 (E_RNA) where: Base-Base interactions energy: -589.064 where: short stacking energy: -251.366 Base-Backbone interact. energy: 0.896 local terms energy: -265.424442 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -56.813 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -76.676 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -995.404370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.404370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.204370 (E_RNA) where: Base-Base interactions energy: -573.893 where: short stacking energy: -240.889 Base-Backbone interact. energy: -1.514 local terms energy: -277.797163 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -73.592 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -897.340965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.340965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.540965 (E_RNA) where: Base-Base interactions energy: -511.406 where: short stacking energy: -227.222 Base-Backbone interact. energy: -0.631 local terms energy: -248.504108 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -70.255 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: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -879.155688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.155688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.955688 (E_RNA) where: Base-Base interactions energy: -492.442 where: short stacking energy: -216.282 Base-Backbone interact. energy: 0.583 local terms energy: -245.096263 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -56.719 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -817.206408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.206408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.206408 (E_RNA) where: Base-Base interactions energy: -454.537 where: short stacking energy: -177.070 Base-Backbone interact. energy: 1.333 local terms energy: -220.002552 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -744.180136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.180136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.580136 (E_RNA) where: Base-Base interactions energy: -393.298 where: short stacking energy: -152.063 Base-Backbone interact. energy: -0.503 local terms energy: -211.779260 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -744.240441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.240441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.840441 (E_RNA) where: Base-Base interactions energy: -403.451 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.839 local terms energy: -199.550384 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1096.483220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.483220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.883220 (E_RNA) where: Base-Base interactions energy: -634.229 where: short stacking energy: -277.950 Base-Backbone interact. energy: -0.442 local terms energy: -323.212442 where: bonds (distance) C4'-P energy: -63.777 bonds (distance) P-C4' energy: -62.584 flat angles C4'-P-C4' energy: -59.487 flat angles P-C4'-P energy: -46.894 tors. eta vs tors. theta energy: -90.470 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1061.856120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.856120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.856120 (E_RNA) where: Base-Base interactions energy: -621.176 where: short stacking energy: -267.464 Base-Backbone interact. energy: -0.128 local terms energy: -296.551920 where: bonds (distance) C4'-P energy: -54.613 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -67.703 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -81.570 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -997.187941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.187941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.987941 (E_RNA) where: Base-Base interactions energy: -557.138 where: short stacking energy: -246.772 Base-Backbone interact. energy: -0.562 local terms energy: -297.287638 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -65.249 flat angles C4'-P-C4' energy: -63.522 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -76.635 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -959.159390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.159390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.959390 (E_RNA) where: Base-Base interactions energy: -562.645 where: short stacking energy: -241.941 Base-Backbone interact. energy: 0.197 local terms energy: -254.511752 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -69.612 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -977.249267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.249267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.649267 (E_RNA) where: Base-Base interactions energy: -558.414 where: short stacking energy: -234.074 Base-Backbone interact. energy: -1.298 local terms energy: -278.937491 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -57.481 flat angles C4'-P-C4' energy: -60.326 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -71.745 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -893.679870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.679870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.079870 (E_RNA) where: Base-Base interactions energy: -498.678 where: short stacking energy: -218.909 Base-Backbone interact. energy: -1.000 local terms energy: -255.401743 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -61.176 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -60.065 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -859.700429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.700429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.300429 (E_RNA) where: Base-Base interactions energy: -465.589 where: short stacking energy: -199.619 Base-Backbone interact. energy: -0.287 local terms energy: -253.424833 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -55.826 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -795.074271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.074271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.074271 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -176.853 Base-Backbone interact. energy: 0.208 local terms energy: -221.323229 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -788.037637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.037637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.637637 (E_RNA) where: Base-Base interactions energy: -448.623 where: short stacking energy: -194.650 Base-Backbone interact. energy: 0.006 local terms energy: -199.020797 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -736.464417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.464417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.464417 (E_RNA) where: Base-Base interactions energy: -399.254 where: short stacking energy: -144.040 Base-Backbone interact. energy: -1.914 local terms energy: -200.296405 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -31.323 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: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1096.113784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.113784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.513784 (E_RNA) where: Base-Base interactions energy: -655.678 where: short stacking energy: -281.803 Base-Backbone interact. energy: 0.108 local terms energy: -301.943848 where: bonds (distance) C4'-P energy: -59.905 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -43.610 tors. eta vs tors. theta energy: -86.674 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1045.783449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.783449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.783449 (E_RNA) where: Base-Base interactions energy: -608.749 where: short stacking energy: -269.328 Base-Backbone interact. energy: 0.484 local terms energy: -293.518274 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -54.105 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -80.533 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1000.657130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.657130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.657130 (E_RNA) where: Base-Base interactions energy: -576.391 where: short stacking energy: -253.456 Base-Backbone interact. energy: 1.071 local terms energy: -281.336615 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -41.071 tors. eta vs tors. theta energy: -81.110 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -976.945741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.945741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.145741 (E_RNA) where: Base-Base interactions energy: -559.042 where: short stacking energy: -251.468 Base-Backbone interact. energy: -1.170 local terms energy: -279.933913 where: bonds (distance) C4'-P energy: -56.556 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -58.614 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -74.674 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: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -958.794254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.794254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.594254 (E_RNA) where: Base-Base interactions energy: -547.078 where: short stacking energy: -250.070 Base-Backbone interact. energy: -0.398 local terms energy: -269.118577 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -59.492 flat angles C4'-P-C4' energy: -56.935 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -71.431 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -882.874673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.874673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.674673 (E_RNA) where: Base-Base interactions energy: -497.545 where: short stacking energy: -215.785 Base-Backbone interact. energy: -1.696 local terms energy: -241.434046 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -61.874 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -874.179246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.179246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.779246 (E_RNA) where: Base-Base interactions energy: -491.582 where: short stacking energy: -213.384 Base-Backbone interact. energy: 0.925 local terms energy: -243.121364 where: bonds (distance) C4'-P energy: -54.321 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -58.223 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -57.706 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -821.279731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.279731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.679731 (E_RNA) where: Base-Base interactions energy: -465.379 where: short stacking energy: -187.050 Base-Backbone interact. energy: 0.358 local terms energy: -217.658104 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -807.708997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.708997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.308997 (E_RNA) where: Base-Base interactions energy: -449.117 where: short stacking energy: -191.078 Base-Backbone interact. energy: -1.124 local terms energy: -217.068273 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -727.885183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.885183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.085183 (E_RNA) where: Base-Base interactions energy: -393.196 where: short stacking energy: -171.232 Base-Backbone interact. energy: 2.328 local terms energy: -209.217356 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -39.317 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: 268 Temperature: 0.900000 Total energy: -1105.218845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.218845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.018845 (E_RNA) where: Base-Base interactions energy: -652.203 where: short stacking energy: -285.314 Base-Backbone interact. energy: -0.400 local terms energy: -310.415785 where: bonds (distance) C4'-P energy: -58.863 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -63.063 flat angles P-C4'-P energy: -45.084 tors. eta vs tors. theta energy: -89.352 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1046.434240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.434240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.034240 (E_RNA) where: Base-Base interactions energy: -616.853 where: short stacking energy: -274.576 Base-Backbone interact. energy: -0.330 local terms energy: -288.851823 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -58.019 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -80.638 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1010.889345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.889345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.889345 (E_RNA) where: Base-Base interactions energy: -580.235 where: short stacking energy: -259.089 Base-Backbone interact. energy: -0.560 local terms energy: -286.093896 where: bonds (distance) C4'-P energy: -54.738 bonds (distance) P-C4' energy: -63.118 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -69.129 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -992.025102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.025102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.625102 (E_RNA) where: Base-Base interactions energy: -569.433 where: short stacking energy: -260.305 Base-Backbone interact. energy: 4.892 local terms energy: -287.084462 where: bonds (distance) C4'-P energy: -63.762 bonds (distance) P-C4' energy: -57.892 flat angles C4'-P-C4' energy: -59.683 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -70.114 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -950.709673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.709673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.709673 (E_RNA) where: Base-Base interactions energy: -544.319 where: short stacking energy: -229.332 Base-Backbone interact. energy: -0.221 local terms energy: -262.169685 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -76.969 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -878.319537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.319537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.319537 (E_RNA) where: Base-Base interactions energy: -502.125 where: short stacking energy: -219.731 Base-Backbone interact. energy: -0.108 local terms energy: -232.086469 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -66.175 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -882.104881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.104881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.104881 (E_RNA) where: Base-Base interactions energy: -480.117 where: short stacking energy: -209.007 Base-Backbone interact. energy: -0.565 local terms energy: -257.422430 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -68.825 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -826.525533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.525533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.725533 (E_RNA) where: Base-Base interactions energy: -456.097 where: short stacking energy: -196.489 Base-Backbone interact. energy: -0.571 local terms energy: -233.058242 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -772.896305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.896305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.696305 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -176.030 Base-Backbone interact. energy: 0.216 local terms energy: -199.685253 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -777.372406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.372406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.972406 (E_RNA) where: Base-Base interactions energy: -427.808 where: short stacking energy: -173.983 Base-Backbone interact. energy: 0.667 local terms energy: -209.831648 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1102.822160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.822160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.822160 (E_RNA) where: Base-Base interactions energy: -635.869 where: short stacking energy: -272.952 Base-Backbone interact. energy: 0.321 local terms energy: -323.274936 where: bonds (distance) C4'-P energy: -59.046 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -64.698 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -91.982 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1054.513043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.513043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.113043 (E_RNA) where: Base-Base interactions energy: -628.014 where: short stacking energy: -282.086 Base-Backbone interact. energy: -0.627 local terms energy: -285.472473 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -62.819 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -80.609 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1023.955980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.955980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.955980 (E_RNA) where: Base-Base interactions energy: -581.933 where: short stacking energy: -256.239 Base-Backbone interact. energy: -1.133 local terms energy: -296.890576 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -60.076 flat angles C4'-P-C4' energy: -63.288 flat angles P-C4'-P energy: -47.647 tors. eta vs tors. theta energy: -80.905 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -985.430195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.430195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.230195 (E_RNA) where: Base-Base interactions energy: -572.375 where: short stacking energy: -235.879 Base-Backbone interact. energy: 0.791 local terms energy: -271.646051 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -62.602 flat angles C4'-P-C4' energy: -57.055 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -66.580 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -945.696446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.696446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.696446 (E_RNA) where: Base-Base interactions energy: -527.295 where: short stacking energy: -239.729 Base-Backbone interact. energy: 0.205 local terms energy: -274.606220 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -78.153 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -915.663974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.663974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.463974 (E_RNA) where: Base-Base interactions energy: -497.040 where: short stacking energy: -220.620 Base-Backbone interact. energy: -0.197 local terms energy: -276.227033 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -56.151 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -72.126 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -859.377862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.377862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.177862 (E_RNA) where: Base-Base interactions energy: -478.847 where: short stacking energy: -211.589 Base-Backbone interact. energy: -2.102 local terms energy: -236.229381 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -54.650 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -795.722919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.722919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.722919 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -174.745 Base-Backbone interact. energy: -1.140 local terms energy: -231.632791 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -784.146383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.146383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.746383 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -190.706 Base-Backbone interact. energy: 0.788 local terms energy: -214.180135 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -764.298155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.298155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.098155 (E_RNA) where: Base-Base interactions energy: -419.901 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.228 local terms energy: -201.969180 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1097.343838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.343838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.343838 (E_RNA) where: Base-Base interactions energy: -647.354 where: short stacking energy: -301.301 Base-Backbone interact. energy: -0.149 local terms energy: -305.840827 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -66.954 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -93.209 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1037.547363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.547363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.547363 (E_RNA) where: Base-Base interactions energy: -604.175 where: short stacking energy: -266.980 Base-Backbone interact. energy: -0.590 local terms energy: -288.782198 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -82.250 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1015.356738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.356738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.956738 (E_RNA) where: Base-Base interactions energy: -565.405 where: short stacking energy: -263.556 Base-Backbone interact. energy: -0.407 local terms energy: -309.144313 where: bonds (distance) C4'-P energy: -65.631 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -64.658 flat angles P-C4'-P energy: -44.833 tors. eta vs tors. theta energy: -82.837 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -995.804460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.804460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.804460 (E_RNA) where: Base-Base interactions energy: -580.696 where: short stacking energy: -222.489 Base-Backbone interact. energy: -0.382 local terms energy: -270.726089 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -59.350 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -69.023 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -946.758751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.758751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.558751 (E_RNA) where: Base-Base interactions energy: -553.117 where: short stacking energy: -245.906 Base-Backbone interact. energy: -0.053 local terms energy: -251.389329 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -71.751 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -919.434358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.434358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.234358 (E_RNA) where: Base-Base interactions energy: -505.510 where: short stacking energy: -215.204 Base-Backbone interact. energy: 0.426 local terms energy: -272.149945 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -59.514 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -61.716 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -861.266392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.266392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.266392 (E_RNA) where: Base-Base interactions energy: -489.987 where: short stacking energy: -197.104 Base-Backbone interact. energy: 1.189 local terms energy: -228.467884 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -811.646043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.646043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.246043 (E_RNA) where: Base-Base interactions energy: -444.865 where: short stacking energy: -177.019 Base-Backbone interact. energy: -0.442 local terms energy: -225.939045 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -52.879 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -792.430376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.430376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.630376 (E_RNA) where: Base-Base interactions energy: -447.521 where: short stacking energy: -184.993 Base-Backbone interact. energy: -1.173 local terms energy: -215.936558 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -56.544 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -42.556 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: 270 Temperature: 1.350000 Total energy: -753.848106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.848106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.048106 (E_RNA) where: Base-Base interactions energy: -409.190 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.370 local terms energy: -207.488074 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -38.474 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: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1105.209273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.209273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.409273 (E_RNA) where: Base-Base interactions energy: -660.385 where: short stacking energy: -289.697 Base-Backbone interact. energy: -0.438 local terms energy: -307.585713 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -92.327 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1034.879549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.879549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.479549 (E_RNA) where: Base-Base interactions energy: -593.825 where: short stacking energy: -258.948 Base-Backbone interact. energy: -0.277 local terms energy: -300.377743 where: bonds (distance) C4'-P energy: -55.839 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -67.262 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -78.208 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1013.242338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.242338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.842338 (E_RNA) where: Base-Base interactions energy: -589.314 where: short stacking energy: -254.373 Base-Backbone interact. energy: -0.654 local terms energy: -282.874730 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -69.023 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1003.751032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.751032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.151032 (E_RNA) where: Base-Base interactions energy: -598.284 where: short stacking energy: -250.834 Base-Backbone interact. energy: 1.411 local terms energy: -268.278855 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -67.613 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -938.088162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.088162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.088162 (E_RNA) where: Base-Base interactions energy: -521.733 where: short stacking energy: -226.944 Base-Backbone interact. energy: 0.396 local terms energy: -272.751146 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -61.183 flat angles P-C4'-P energy: -43.631 tors. eta vs tors. theta energy: -65.628 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -879.061391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.061391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.461391 (E_RNA) where: Base-Base interactions energy: -489.526 where: short stacking energy: -207.307 Base-Backbone interact. energy: 0.994 local terms energy: -251.928991 where: bonds (distance) C4'-P energy: -53.069 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -54.343 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -890.141713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.141713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.941713 (E_RNA) where: Base-Base interactions energy: -511.123 where: short stacking energy: -231.826 Base-Backbone interact. energy: -0.418 local terms energy: -236.401283 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -58.456 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -835.276549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.276549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.076549 (E_RNA) where: Base-Base interactions energy: -471.395 where: short stacking energy: -191.077 Base-Backbone interact. energy: -1.308 local terms energy: -220.373917 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -786.509891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.509891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.909891 (E_RNA) where: Base-Base interactions energy: -440.011 where: short stacking energy: -175.441 Base-Backbone interact. energy: 3.328 local terms energy: -211.227024 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -781.640544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.640544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.440544 (E_RNA) where: Base-Base interactions energy: -426.416 where: short stacking energy: -168.362 Base-Backbone interact. energy: -1.029 local terms energy: -211.995419 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1090.527089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.527089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.527089 (E_RNA) where: Base-Base interactions energy: -643.968 where: short stacking energy: -284.948 Base-Backbone interact. energy: -0.432 local terms energy: -302.127030 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -70.263 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -88.402 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1030.687364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.687364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.487364 (E_RNA) where: Base-Base interactions energy: -596.633 where: short stacking energy: -266.166 Base-Backbone interact. energy: 1.558 local terms energy: -293.412271 where: bonds (distance) C4'-P energy: -56.973 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -55.385 flat angles P-C4'-P energy: -45.378 tors. eta vs tors. theta energy: -79.951 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1026.855835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.855835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.855835 (E_RNA) where: Base-Base interactions energy: -612.370 where: short stacking energy: -256.449 Base-Backbone interact. energy: 0.171 local terms energy: -270.656747 where: bonds (distance) C4'-P energy: -52.260 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -59.323 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -76.923 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1014.086814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.086814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.886814 (E_RNA) where: Base-Base interactions energy: -604.088 where: short stacking energy: -252.528 Base-Backbone interact. energy: -0.538 local terms energy: -267.260204 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -75.628 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -958.093556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.093556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.693556 (E_RNA) where: Base-Base interactions energy: -536.705 where: short stacking energy: -255.485 Base-Backbone interact. energy: -1.126 local terms energy: -279.862119 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -60.869 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -76.642 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -897.363048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.363048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.163048 (E_RNA) where: Base-Base interactions energy: -485.135 where: short stacking energy: -223.590 Base-Backbone interact. energy: 0.233 local terms energy: -270.260308 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -58.166 flat angles C4'-P-C4' energy: -64.689 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -65.019 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -919.855999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.855999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.255999 (E_RNA) where: Base-Base interactions energy: -505.490 where: short stacking energy: -227.897 Base-Backbone interact. energy: 4.784 local terms energy: -280.549730 where: bonds (distance) C4'-P energy: -58.574 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -71.594 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -832.214557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.214557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.814557 (E_RNA) where: Base-Base interactions energy: -461.725 where: short stacking energy: -210.049 Base-Backbone interact. energy: -0.113 local terms energy: -229.976609 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -52.917 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -796.163124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.163124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.963124 (E_RNA) where: Base-Base interactions energy: -433.975 where: short stacking energy: -174.309 Base-Backbone interact. energy: -0.798 local terms energy: -219.190503 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -60.587 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -757.099092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.099092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.899092 (E_RNA) where: Base-Base interactions energy: -400.325 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.106 local terms energy: -214.468663 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1096.114471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.114471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.114471 (E_RNA) where: Base-Base interactions energy: -647.129 where: short stacking energy: -286.815 Base-Backbone interact. energy: 0.813 local terms energy: -305.799201 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -59.010 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -47.158 tors. eta vs tors. theta energy: -83.264 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1061.777659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.777659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.777659 (E_RNA) where: Base-Base interactions energy: -639.291 where: short stacking energy: -261.958 Base-Backbone interact. energy: -1.898 local terms energy: -276.589126 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -59.935 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -76.833 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1019.834035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.834035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.834035 (E_RNA) where: Base-Base interactions energy: -573.413 where: short stacking energy: -257.719 Base-Backbone interact. energy: -0.910 local terms energy: -301.510993 where: bonds (distance) C4'-P energy: -56.211 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -61.982 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -88.278 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -986.115615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.115615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.515615 (E_RNA) where: Base-Base interactions energy: -581.672 where: short stacking energy: -247.502 Base-Backbone interact. energy: -0.434 local terms energy: -265.410281 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -64.007 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -73.723 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1009.551419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.551419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.351419 (E_RNA) where: Base-Base interactions energy: -589.302 where: short stacking energy: -245.528 Base-Backbone interact. energy: 0.252 local terms energy: -278.302135 where: bonds (distance) C4'-P energy: -54.772 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -58.986 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -76.758 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -887.177907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.177907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.977907 (E_RNA) where: Base-Base interactions energy: -494.921 where: short stacking energy: -216.870 Base-Backbone interact. energy: 3.464 local terms energy: -253.520773 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -64.846 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -61.672 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -856.054553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.054553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.654553 (E_RNA) where: Base-Base interactions energy: -472.375 where: short stacking energy: -205.641 Base-Backbone interact. energy: 2.613 local terms energy: -245.892491 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -62.983 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -836.102039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.102039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.302039 (E_RNA) where: Base-Base interactions energy: -473.407 where: short stacking energy: -185.333 Base-Backbone interact. energy: -0.861 local terms energy: -225.034691 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -52.876 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: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -775.743027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.743027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.343027 (E_RNA) where: Base-Base interactions energy: -416.336 where: short stacking energy: -184.636 Base-Backbone interact. energy: -0.121 local terms energy: -218.886231 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -748.144635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.144635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.144635 (E_RNA) where: Base-Base interactions energy: -399.262 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.281 local terms energy: -204.601090 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1109.393854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.393854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.393854 (E_RNA) where: Base-Base interactions energy: -649.036 where: short stacking energy: -295.156 Base-Backbone interact. energy: 0.254 local terms energy: -316.611516 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -65.826 flat angles P-C4'-P energy: -49.892 tors. eta vs tors. theta energy: -94.886 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1042.096761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.096761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.896761 (E_RNA) where: Base-Base interactions energy: -619.122 where: short stacking energy: -260.426 Base-Backbone interact. energy: -2.175 local terms energy: -278.599200 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -72.395 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1039.317234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.317234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.117234 (E_RNA) where: Base-Base interactions energy: -603.638 where: short stacking energy: -266.657 Base-Backbone interact. energy: -0.426 local terms energy: -293.053424 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -68.513 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -80.627 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -999.694939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.694939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.294939 (E_RNA) where: Base-Base interactions energy: -586.937 where: short stacking energy: -258.812 Base-Backbone interact. energy: 1.042 local terms energy: -273.399923 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -61.725 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -76.716 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -914.866303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.866303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.666303 (E_RNA) where: Base-Base interactions energy: -523.560 where: short stacking energy: -220.464 Base-Backbone interact. energy: 0.444 local terms energy: -249.550184 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -64.278 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -952.910905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.910905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.910905 (E_RNA) where: Base-Base interactions energy: -538.084 where: short stacking energy: -230.877 Base-Backbone interact. energy: -1.178 local terms energy: -269.648773 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -76.906 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -881.165327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.165327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.365327 (E_RNA) where: Base-Base interactions energy: -497.185 where: short stacking energy: -200.600 Base-Backbone interact. energy: 1.238 local terms energy: -248.418800 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -37.613 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: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -822.767069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.767069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.967069 (E_RNA) where: Base-Base interactions energy: -466.915 where: short stacking energy: -189.305 Base-Backbone interact. energy: -1.748 local terms energy: -217.304121 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -50.728 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: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -768.393092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.393092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.993092 (E_RNA) where: Base-Base interactions energy: -416.031 where: short stacking energy: -177.678 Base-Backbone interact. energy: -0.680 local terms energy: -211.282744 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -788.871462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.871462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.071462 (E_RNA) where: Base-Base interactions energy: -434.557 where: short stacking energy: -180.516 Base-Backbone interact. energy: -0.755 local terms energy: -216.759324 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -47.878 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: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1085.077382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.077382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.477382 (E_RNA) where: Base-Base interactions energy: -628.433 where: short stacking energy: -285.064 Base-Backbone interact. energy: -0.417 local terms energy: -317.627624 where: bonds (distance) C4'-P energy: -57.279 bonds (distance) P-C4' energy: -58.914 flat angles C4'-P-C4' energy: -66.257 flat angles P-C4'-P energy: -47.466 tors. eta vs tors. theta energy: -87.712 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1048.032044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.032044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.032044 (E_RNA) where: Base-Base interactions energy: -624.197 where: short stacking energy: -253.980 Base-Backbone interact. energy: -0.407 local terms energy: -279.427625 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -73.707 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1016.696545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.696545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.696545 (E_RNA) where: Base-Base interactions energy: -599.689 where: short stacking energy: -233.538 Base-Backbone interact. energy: -0.578 local terms energy: -272.429274 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -71.922 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -981.507318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.507318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.507318 (E_RNA) where: Base-Base interactions energy: -543.417 where: short stacking energy: -241.047 Base-Backbone interact. energy: -0.753 local terms energy: -293.337480 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -62.567 flat angles C4'-P-C4' energy: -65.093 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -76.092 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -921.971118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.971118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.971118 (E_RNA) where: Base-Base interactions energy: -518.191 where: short stacking energy: -228.795 Base-Backbone interact. energy: -0.113 local terms energy: -259.666827 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -64.299 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -921.210799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.210799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.010799 (E_RNA) where: Base-Base interactions energy: -522.797 where: short stacking energy: -212.499 Base-Backbone interact. energy: -0.451 local terms energy: -255.763639 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -66.644 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -882.725757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.725757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.525757 (E_RNA) where: Base-Base interactions energy: -479.133 where: short stacking energy: -207.817 Base-Backbone interact. energy: -1.201 local terms energy: -260.192010 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -64.270 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -839.524352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.524352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.124352 (E_RNA) where: Base-Base interactions energy: -446.620 where: short stacking energy: -183.057 Base-Backbone interact. energy: -1.103 local terms energy: -251.400867 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -58.454 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -55.713 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -825.480260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.480260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.880260 (E_RNA) where: Base-Base interactions energy: -463.751 where: short stacking energy: -192.909 Base-Backbone interact. energy: -1.546 local terms energy: -230.582424 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -810.125977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.125977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.125977 (E_RNA) where: Base-Base interactions energy: -455.983 where: short stacking energy: -196.599 Base-Backbone interact. energy: -0.068 local terms energy: -219.075038 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -24.218 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: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1096.615007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.615007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.615007 (E_RNA) where: Base-Base interactions energy: -639.037 where: short stacking energy: -292.920 Base-Backbone interact. energy: -0.147 local terms energy: -313.431192 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -59.720 flat angles C4'-P-C4' energy: -63.317 flat angles P-C4'-P energy: -47.516 tors. eta vs tors. theta energy: -89.470 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1039.912824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.912824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.512824 (E_RNA) where: Base-Base interactions energy: -601.726 where: short stacking energy: -252.204 Base-Backbone interact. energy: -0.755 local terms energy: -297.031553 where: bonds (distance) C4'-P energy: -58.222 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -84.021 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1002.488853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.488853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.088853 (E_RNA) where: Base-Base interactions energy: -581.530 where: short stacking energy: -251.592 Base-Backbone interact. energy: -0.451 local terms energy: -280.108122 where: bonds (distance) C4'-P energy: -53.767 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -78.030 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1013.796920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.796920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.796920 (E_RNA) where: Base-Base interactions energy: -609.220 where: short stacking energy: -242.204 Base-Backbone interact. energy: 2.371 local terms energy: -262.947533 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -68.707 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -965.416393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.416393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.416393 (E_RNA) where: Base-Base interactions energy: -558.697 where: short stacking energy: -255.824 Base-Backbone interact. energy: -0.596 local terms energy: -262.122828 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -85.521 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -910.160612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.160612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.960612 (E_RNA) where: Base-Base interactions energy: -515.708 where: short stacking energy: -210.125 Base-Backbone interact. energy: 0.022 local terms energy: -252.273976 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -63.681 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -60.101 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -874.427445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.427445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.427445 (E_RNA) where: Base-Base interactions energy: -485.506 where: short stacking energy: -204.660 Base-Backbone interact. energy: -0.323 local terms energy: -244.597605 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -64.023 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -844.954069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.954069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.354069 (E_RNA) where: Base-Base interactions energy: -452.865 where: short stacking energy: -198.945 Base-Backbone interact. energy: -0.714 local terms energy: -252.775420 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -62.706 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -797.904400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.904400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.304400 (E_RNA) where: Base-Base interactions energy: -457.774 where: short stacking energy: -191.241 Base-Backbone interact. energy: 3.051 local terms energy: -204.581884 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -802.880039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.880039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.280039 (E_RNA) where: Base-Base interactions energy: -455.207 where: short stacking energy: -187.736 Base-Backbone interact. energy: 0.240 local terms energy: -209.312240 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1094.006038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.006038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.006038 (E_RNA) where: Base-Base interactions energy: -630.617 where: short stacking energy: -285.655 Base-Backbone interact. energy: 0.284 local terms energy: -319.673380 where: bonds (distance) C4'-P energy: -67.941 bonds (distance) P-C4' energy: -63.233 flat angles C4'-P-C4' energy: -60.453 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -90.684 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1048.118179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.118179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.118179 (E_RNA) where: Base-Base interactions energy: -601.149 where: short stacking energy: -271.170 Base-Backbone interact. energy: 0.103 local terms energy: -303.072452 where: bonds (distance) C4'-P energy: -56.395 bonds (distance) P-C4' energy: -56.062 flat angles C4'-P-C4' energy: -60.543 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -91.385 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1004.324174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.324174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.124174 (E_RNA) where: Base-Base interactions energy: -585.714 where: short stacking energy: -253.076 Base-Backbone interact. energy: -0.831 local terms energy: -275.579109 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -79.232 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -992.578350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.578350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.578350 (E_RNA) where: Base-Base interactions energy: -575.357 where: short stacking energy: -240.078 Base-Backbone interact. energy: -0.440 local terms energy: -272.781451 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -72.765 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -972.370973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.370973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.170973 (E_RNA) where: Base-Base interactions energy: -562.412 where: short stacking energy: -254.223 Base-Backbone interact. energy: -0.116 local terms energy: -267.642967 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -80.455 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -918.115212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.115212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.715212 (E_RNA) where: Base-Base interactions energy: -519.140 where: short stacking energy: -223.734 Base-Backbone interact. energy: -1.470 local terms energy: -257.105763 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -58.347 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -60.979 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -877.882108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.882108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.282108 (E_RNA) where: Base-Base interactions energy: -477.221 where: short stacking energy: -213.075 Base-Backbone interact. energy: -1.370 local terms energy: -260.690788 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -67.201 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -807.664177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.664177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.664177 (E_RNA) where: Base-Base interactions energy: -448.959 where: short stacking energy: -195.662 Base-Backbone interact. energy: 2.233 local terms energy: -216.938155 where: bonds (distance) C4'-P energy: -55.329 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -823.451463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.451463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.451463 (E_RNA) where: Base-Base interactions energy: -464.647 where: short stacking energy: -190.579 Base-Backbone interact. energy: -0.706 local terms energy: -223.098982 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -56.244 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -762.703559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.703559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.303559 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -166.310 Base-Backbone interact. energy: -1.081 local terms energy: -206.885925 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1093.677802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.677802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.477802 (E_RNA) where: Base-Base interactions energy: -642.600 where: short stacking energy: -284.417 Base-Backbone interact. energy: -0.373 local terms energy: -308.505588 where: bonds (distance) C4'-P energy: -59.400 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -45.088 tors. eta vs tors. theta energy: -87.110 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1059.282143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.282143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.082143 (E_RNA) where: Base-Base interactions energy: -621.675 where: short stacking energy: -261.922 Base-Backbone interact. energy: 1.688 local terms energy: -297.094584 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -60.727 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -84.514 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1004.204345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.204345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.004345 (E_RNA) where: Base-Base interactions energy: -591.387 where: short stacking energy: -248.034 Base-Backbone interact. energy: -1.255 local terms energy: -269.362797 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -70.798 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1000.488004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.488004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.288004 (E_RNA) where: Base-Base interactions energy: -570.496 where: short stacking energy: -257.623 Base-Backbone interact. energy: -0.751 local terms energy: -287.041758 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -93.447 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -978.787581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.787581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.787581 (E_RNA) where: Base-Base interactions energy: -558.844 where: short stacking energy: -249.570 Base-Backbone interact. energy: -0.690 local terms energy: -275.253697 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -56.932 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -72.746 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -909.948142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.948142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.548142 (E_RNA) where: Base-Base interactions energy: -505.127 where: short stacking energy: -203.376 Base-Backbone interact. energy: -1.368 local terms energy: -263.053418 where: bonds (distance) C4'-P energy: -63.168 bonds (distance) P-C4' energy: -53.252 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -57.364 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -830.274647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.274647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.874647 (E_RNA) where: Base-Base interactions energy: -447.953 where: short stacking energy: -197.734 Base-Backbone interact. energy: -0.451 local terms energy: -241.470637 where: bonds (distance) C4'-P energy: -56.263 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -58.415 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -783.804801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.804801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.204801 (E_RNA) where: Base-Base interactions energy: -427.060 where: short stacking energy: -180.131 Base-Backbone interact. energy: -1.481 local terms energy: -216.663826 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -792.879835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.879835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.879835 (E_RNA) where: Base-Base interactions energy: -437.395 where: short stacking energy: -179.364 Base-Backbone interact. energy: 1.360 local terms energy: -212.844651 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -780.565534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.565534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.965534 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -163.796 Base-Backbone interact. energy: -1.001 local terms energy: -215.499568 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1088.150111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.150111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.950111 (E_RNA) where: Base-Base interactions energy: -640.767 where: short stacking energy: -278.179 Base-Backbone interact. energy: -0.578 local terms energy: -304.604633 where: bonds (distance) C4'-P energy: -56.196 bonds (distance) P-C4' energy: -62.933 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -43.342 tors. eta vs tors. theta energy: -81.495 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1071.627354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.627354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.227354 (E_RNA) where: Base-Base interactions energy: -627.329 where: short stacking energy: -280.519 Base-Backbone interact. energy: -0.291 local terms energy: -303.607879 where: bonds (distance) C4'-P energy: -54.668 bonds (distance) P-C4' energy: -58.978 flat angles C4'-P-C4' energy: -64.165 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -82.057 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1031.670779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.670779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.670779 (E_RNA) where: Base-Base interactions energy: -597.135 where: short stacking energy: -256.075 Base-Backbone interact. energy: 1.241 local terms energy: -291.776763 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -63.729 flat angles P-C4'-P energy: -44.091 tors. eta vs tors. theta energy: -85.094 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1004.114324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.114324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.914324 (E_RNA) where: Base-Base interactions energy: -570.946 where: short stacking energy: -252.840 Base-Backbone interact. energy: -0.041 local terms energy: -290.927681 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -63.366 flat angles C4'-P-C4' energy: -56.785 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -87.228 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -983.777640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.777640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.577640 (E_RNA) where: Base-Base interactions energy: -570.262 where: short stacking energy: -268.752 Base-Backbone interact. energy: 5.028 local terms energy: -276.343360 where: bonds (distance) C4'-P energy: -57.667 bonds (distance) P-C4' energy: -57.553 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -78.278 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -900.413714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.413714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.213714 (E_RNA) where: Base-Base interactions energy: -508.594 where: short stacking energy: -228.891 Base-Backbone interact. energy: -0.094 local terms energy: -249.525708 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -58.293 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -65.091 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -828.586924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.586924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.186924 (E_RNA) where: Base-Base interactions energy: -443.940 where: short stacking energy: -195.453 Base-Backbone interact. energy: -1.159 local terms energy: -243.088023 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -54.689 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -837.752218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.752218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.552218 (E_RNA) where: Base-Base interactions energy: -463.728 where: short stacking energy: -186.395 Base-Backbone interact. energy: 1.665 local terms energy: -233.489205 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -779.113332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.113332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.913332 (E_RNA) where: Base-Base interactions energy: -436.889 where: short stacking energy: -180.476 Base-Backbone interact. energy: -0.173 local terms energy: -199.850874 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -788.552557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.552557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.352557 (E_RNA) where: Base-Base interactions energy: -446.943 where: short stacking energy: -190.329 Base-Backbone interact. energy: -0.600 local terms energy: -198.810067 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1094.156729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.156729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.756729 (E_RNA) where: Base-Base interactions energy: -638.093 where: short stacking energy: -290.187 Base-Backbone interact. energy: -0.333 local terms energy: -315.330622 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -63.038 flat angles C4'-P-C4' energy: -68.822 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -87.879 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1056.974543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.974543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.774543 (E_RNA) where: Base-Base interactions energy: -613.382 where: short stacking energy: -288.527 Base-Backbone interact. energy: -3.004 local terms energy: -298.388733 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -63.706 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -85.881 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1020.473806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.473806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.473806 (E_RNA) where: Base-Base interactions energy: -602.194 where: short stacking energy: -259.016 Base-Backbone interact. energy: -0.803 local terms energy: -273.476866 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -75.658 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -993.738547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.738547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.538547 (E_RNA) where: Base-Base interactions energy: -561.387 where: short stacking energy: -251.206 Base-Backbone interact. energy: -0.382 local terms energy: -289.769068 where: bonds (distance) C4'-P energy: -58.483 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -64.490 flat angles P-C4'-P energy: -48.082 tors. eta vs tors. theta energy: -77.942 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -909.077339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.077339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.877339 (E_RNA) where: Base-Base interactions energy: -497.855 where: short stacking energy: -216.513 Base-Backbone interact. energy: -0.641 local terms energy: -268.381475 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -68.674 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -951.926544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.926544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.926544 (E_RNA) where: Base-Base interactions energy: -546.037 where: short stacking energy: -237.598 Base-Backbone interact. energy: -0.173 local terms energy: -261.716660 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -74.521 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -845.747105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.747105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.547105 (E_RNA) where: Base-Base interactions energy: -457.160 where: short stacking energy: -199.310 Base-Backbone interact. energy: -0.705 local terms energy: -245.681568 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -56.039 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -830.219954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.219954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.819954 (E_RNA) where: Base-Base interactions energy: -474.480 where: short stacking energy: -186.801 Base-Backbone interact. energy: -0.697 local terms energy: -214.642708 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -785.451017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.451017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.451017 (E_RNA) where: Base-Base interactions energy: -429.002 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.832 local terms energy: -211.617333 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -749.900732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.900732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.900732 (E_RNA) where: Base-Base interactions energy: -405.103 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.893 local terms energy: -208.904045 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -39.805 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: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1101.396029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.396029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.396029 (E_RNA) where: Base-Base interactions energy: -638.739 where: short stacking energy: -283.028 Base-Backbone interact. energy: -0.547 local terms energy: -318.109870 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -62.767 flat angles C4'-P-C4' energy: -66.435 flat angles P-C4'-P energy: -51.774 tors. eta vs tors. theta energy: -86.929 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1061.486077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.486077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.286077 (E_RNA) where: Base-Base interactions energy: -628.761 where: short stacking energy: -278.827 Base-Backbone interact. energy: 1.690 local terms energy: -292.215001 where: bonds (distance) C4'-P energy: -56.073 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -84.932 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -997.669864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.669864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.669864 (E_RNA) where: Base-Base interactions energy: -587.031 where: short stacking energy: -250.597 Base-Backbone interact. energy: 0.081 local terms energy: -266.719568 where: bonds (distance) C4'-P energy: -52.476 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -79.660 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -988.149674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.149674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.149674 (E_RNA) where: Base-Base interactions energy: -559.455 where: short stacking energy: -253.411 Base-Backbone interact. energy: 0.227 local terms energy: -284.921573 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -80.892 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -920.934915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.934915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.934915 (E_RNA) where: Base-Base interactions energy: -527.221 where: short stacking energy: -222.907 Base-Backbone interact. energy: -0.407 local terms energy: -249.306991 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -55.740 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -61.146 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -951.885741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.885741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.285741 (E_RNA) where: Base-Base interactions energy: -530.415 where: short stacking energy: -236.253 Base-Backbone interact. energy: 1.530 local terms energy: -284.400367 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -45.326 tors. eta vs tors. theta energy: -82.397 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -843.586416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.586416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.586416 (E_RNA) where: Base-Base interactions energy: -448.680 where: short stacking energy: -191.243 Base-Backbone interact. energy: -1.326 local terms energy: -249.579921 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -61.619 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -801.786616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.786616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.986616 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -172.360 Base-Backbone interact. energy: -1.178 local terms energy: -226.672081 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -57.715 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -32.184 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: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -775.279469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.279469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.479469 (E_RNA) where: Base-Base interactions energy: -417.337 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.131 local terms energy: -221.011016 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -739.923261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.923261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.523261 (E_RNA) where: Base-Base interactions energy: -391.260 where: short stacking energy: -162.129 Base-Backbone interact. energy: 1.034 local terms energy: -209.296669 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1073.551321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.551321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.551321 (E_RNA) where: Base-Base interactions energy: -632.180 where: short stacking energy: -282.496 Base-Backbone interact. energy: -0.128 local terms energy: -297.243345 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -64.015 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -90.411 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1089.453113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.453113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.253113 (E_RNA) where: Base-Base interactions energy: -636.305 where: short stacking energy: -296.655 Base-Backbone interact. energy: -0.085 local terms energy: -310.862472 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -64.076 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -92.589 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1004.818613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.818613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.618613 (E_RNA) where: Base-Base interactions energy: -573.400 where: short stacking energy: -258.674 Base-Backbone interact. energy: -0.373 local terms energy: -288.845648 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -67.155 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -76.749 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -994.225646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.225646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.025646 (E_RNA) where: Base-Base interactions energy: -556.740 where: short stacking energy: -254.476 Base-Backbone interact. energy: -0.780 local terms energy: -294.505550 where: bonds (distance) C4'-P energy: -58.328 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -62.788 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -81.956 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -944.565558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.565558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.765558 (E_RNA) where: Base-Base interactions energy: -554.599 where: short stacking energy: -231.064 Base-Backbone interact. energy: -0.597 local terms energy: -252.568731 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -63.907 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -914.618327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.618327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.418327 (E_RNA) where: Base-Base interactions energy: -496.144 where: short stacking energy: -216.711 Base-Backbone interact. energy: -1.360 local terms energy: -274.913780 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -62.278 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -65.985 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -862.565371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.565371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.165371 (E_RNA) where: Base-Base interactions energy: -484.584 where: short stacking energy: -214.996 Base-Backbone interact. energy: 2.252 local terms energy: -239.833518 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -59.556 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -796.276874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.276874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.076874 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -175.153 Base-Backbone interact. energy: -0.778 local terms energy: -226.624674 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -58.291 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -778.400844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.400844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.200844 (E_RNA) where: Base-Base interactions energy: -421.299 where: short stacking energy: -169.608 Base-Backbone interact. energy: -1.087 local terms energy: -213.814962 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -741.141706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.141706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.941706 (E_RNA) where: Base-Base interactions energy: -410.883 where: short stacking energy: -157.673 Base-Backbone interact. energy: -1.438 local terms energy: -186.621363 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1087.788895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.788895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.788895 (E_RNA) where: Base-Base interactions energy: -635.283 where: short stacking energy: -285.836 Base-Backbone interact. energy: -0.134 local terms energy: -308.372253 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -92.002 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1087.367916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.367916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.367916 (E_RNA) where: Base-Base interactions energy: -640.077 where: short stacking energy: -293.693 Base-Backbone interact. energy: -0.164 local terms energy: -303.126487 where: bonds (distance) C4'-P energy: -56.060 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -62.866 flat angles P-C4'-P energy: -44.334 tors. eta vs tors. theta energy: -86.155 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -980.835052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.835052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.835052 (E_RNA) where: Base-Base interactions energy: -544.360 where: short stacking energy: -257.839 Base-Backbone interact. energy: -0.365 local terms energy: -292.109768 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -55.427 flat angles C4'-P-C4' energy: -59.573 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -82.325 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -987.092752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.092752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.092752 (E_RNA) where: Base-Base interactions energy: -583.041 where: short stacking energy: -254.062 Base-Backbone interact. energy: -1.752 local terms energy: -258.300421 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -62.266 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -65.305 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -948.251050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.251050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.251050 (E_RNA) where: Base-Base interactions energy: -567.950 where: short stacking energy: -242.269 Base-Backbone interact. energy: 1.625 local terms energy: -237.926195 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -61.319 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -69.706 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -882.139596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.139596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.139596 (E_RNA) where: Base-Base interactions energy: -476.163 where: short stacking energy: -227.476 Base-Backbone interact. energy: -0.807 local terms energy: -261.169162 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -57.796 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -62.837 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -870.931763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.931763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.731763 (E_RNA) where: Base-Base interactions energy: -486.945 where: short stacking energy: -210.974 Base-Backbone interact. energy: -0.379 local terms energy: -241.407997 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -62.460 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -789.995989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.995989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.195989 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.686 local terms energy: -232.234382 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -36.693 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: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -760.992207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.992207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.792207 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.605 local terms energy: -205.950863 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -755.469438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.469438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.869438 (E_RNA) where: Base-Base interactions energy: -405.748 where: short stacking energy: -170.324 Base-Backbone interact. energy: 1.701 local terms energy: -212.821533 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1120.248395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.248395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.048395 (E_RNA) where: Base-Base interactions energy: -661.837 where: short stacking energy: -292.700 Base-Backbone interact. energy: -0.302 local terms energy: -315.908879 where: bonds (distance) C4'-P energy: -56.818 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -68.073 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -89.600 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1076.329080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.329080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.329080 (E_RNA) where: Base-Base interactions energy: -620.357 where: short stacking energy: -281.233 Base-Backbone interact. energy: 2.044 local terms energy: -314.016912 where: bonds (distance) C4'-P energy: -57.237 bonds (distance) P-C4' energy: -60.465 flat angles C4'-P-C4' energy: -66.440 flat angles P-C4'-P energy: -43.297 tors. eta vs tors. theta energy: -86.579 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1041.222952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.222952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.222952 (E_RNA) where: Base-Base interactions energy: -594.492 where: short stacking energy: -276.250 Base-Backbone interact. energy: -1.393 local terms energy: -301.338524 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -61.103 flat angles C4'-P-C4' energy: -68.240 flat angles P-C4'-P energy: -43.457 tors. eta vs tors. theta energy: -76.748 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -968.500962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.500962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.300962 (E_RNA) where: Base-Base interactions energy: -551.177 where: short stacking energy: -232.003 Base-Backbone interact. energy: -1.284 local terms energy: -273.839385 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -59.839 flat angles C4'-P-C4' energy: -58.576 flat angles P-C4'-P energy: -45.293 tors. eta vs tors. theta energy: -60.478 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -948.347853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.347853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.347853 (E_RNA) where: Base-Base interactions energy: -537.625 where: short stacking energy: -229.654 Base-Backbone interact. energy: -0.752 local terms energy: -265.970565 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -55.843 flat angles C4'-P-C4' energy: -56.958 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -74.406 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -876.229676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.229676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.029676 (E_RNA) where: Base-Base interactions energy: -493.029 where: short stacking energy: -216.035 Base-Backbone interact. energy: -0.753 local terms energy: -240.247397 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -831.452038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.452038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.052038 (E_RNA) where: Base-Base interactions energy: -453.715 where: short stacking energy: -195.058 Base-Backbone interact. energy: -0.794 local terms energy: -236.542464 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -62.567 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -837.587508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.587508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.187508 (E_RNA) where: Base-Base interactions energy: -472.934 where: short stacking energy: -199.185 Base-Backbone interact. energy: 0.034 local terms energy: -224.287220 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -61.109 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -759.944776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.944776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.344776 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -158.838 Base-Backbone interact. energy: 1.004 local terms energy: -195.560819 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -750.022102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.022102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.822102 (E_RNA) where: Base-Base interactions energy: -399.756 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.161 local terms energy: -207.904715 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1105.616857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.616857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.216857 (E_RNA) where: Base-Base interactions energy: -644.917 where: short stacking energy: -292.133 Base-Backbone interact. energy: 0.260 local terms energy: -320.559762 where: bonds (distance) C4'-P energy: -58.340 bonds (distance) P-C4' energy: -62.838 flat angles C4'-P-C4' energy: -60.464 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -94.754 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1065.001557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.001557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.601557 (E_RNA) where: Base-Base interactions energy: -618.260 where: short stacking energy: -272.865 Base-Backbone interact. energy: -1.254 local terms energy: -305.087936 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -63.875 flat angles C4'-P-C4' energy: -57.954 flat angles P-C4'-P energy: -41.837 tors. eta vs tors. theta energy: -84.403 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1042.545310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.545310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.545310 (E_RNA) where: Base-Base interactions energy: -613.702 where: short stacking energy: -273.854 Base-Backbone interact. energy: -0.534 local terms energy: -284.308665 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -64.214 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -84.904 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -971.563921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.563921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.563921 (E_RNA) where: Base-Base interactions energy: -562.581 where: short stacking energy: -246.564 Base-Backbone interact. energy: -1.112 local terms energy: -263.870322 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -61.055 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -70.825 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -921.806054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.806054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.206054 (E_RNA) where: Base-Base interactions energy: -529.550 where: short stacking energy: -225.596 Base-Backbone interact. energy: -2.094 local terms energy: -251.562393 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -62.721 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -57.005 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -912.884869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.884869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.484869 (E_RNA) where: Base-Base interactions energy: -493.052 where: short stacking energy: -226.940 Base-Backbone interact. energy: -0.022 local terms energy: -279.410256 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -49.060 tors. eta vs tors. theta energy: -69.568 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -849.193583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.193583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.793583 (E_RNA) where: Base-Base interactions energy: -470.649 where: short stacking energy: -191.171 Base-Backbone interact. energy: -0.932 local terms energy: -237.212719 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -821.696869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.696869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.296869 (E_RNA) where: Base-Base interactions energy: -466.904 where: short stacking energy: -203.777 Base-Backbone interact. energy: -0.229 local terms energy: -214.163781 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -56.993 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -765.895989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.895989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.695989 (E_RNA) where: Base-Base interactions energy: -419.872 where: short stacking energy: -180.620 Base-Backbone interact. energy: -1.036 local terms energy: -211.787853 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -41.830 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: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -765.021398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.021398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.621398 (E_RNA) where: Base-Base interactions energy: -423.231 where: short stacking energy: -182.068 Base-Backbone interact. energy: -2.105 local terms energy: -199.285759 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1114.670622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.670622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.470622 (E_RNA) where: Base-Base interactions energy: -665.007 where: short stacking energy: -299.487 Base-Backbone interact. energy: -0.330 local terms energy: -307.133648 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -62.133 flat angles P-C4'-P energy: -44.847 tors. eta vs tors. theta energy: -93.214 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1040.001126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.001126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.801126 (E_RNA) where: Base-Base interactions energy: -600.046 where: short stacking energy: -271.929 Base-Backbone interact. energy: -0.461 local terms energy: -297.293575 where: bonds (distance) C4'-P energy: -60.292 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -64.475 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -84.684 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -999.745215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.745215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.145215 (E_RNA) where: Base-Base interactions energy: -567.330 where: short stacking energy: -252.569 Base-Backbone interact. energy: -0.882 local terms energy: -292.932988 where: bonds (distance) C4'-P energy: -60.307 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -64.616 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -77.109 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1014.028764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.028764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.428764 (E_RNA) where: Base-Base interactions energy: -587.604 where: short stacking energy: -269.288 Base-Backbone interact. energy: 2.857 local terms energy: -290.682390 where: bonds (distance) C4'-P energy: -54.316 bonds (distance) P-C4' energy: -57.326 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -81.440 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -915.325484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.325484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.125484 (E_RNA) where: Base-Base interactions energy: -525.778 where: short stacking energy: -235.471 Base-Backbone interact. energy: -1.151 local terms energy: -246.196640 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -63.563 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -69.765 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -945.458765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.458765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.458765 (E_RNA) where: Base-Base interactions energy: -532.159 where: short stacking energy: -223.157 Base-Backbone interact. energy: -0.346 local terms energy: -268.953603 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -60.606 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -40.899 tors. eta vs tors. theta energy: -69.149 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -867.084804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.084804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.084804 (E_RNA) where: Base-Base interactions energy: -488.208 where: short stacking energy: -208.523 Base-Backbone interact. energy: 2.981 local terms energy: -246.857673 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -63.038 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -59.285 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: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -834.513210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.513210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.913210 (E_RNA) where: Base-Base interactions energy: -466.746 where: short stacking energy: -200.673 Base-Backbone interact. energy: -0.666 local terms energy: -228.501265 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -777.253025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.253025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.853025 (E_RNA) where: Base-Base interactions energy: -430.097 where: short stacking energy: -159.474 Base-Backbone interact. energy: -1.882 local terms energy: -213.874026 where: bonds (distance) C4'-P energy: -57.340 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -734.895077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.895077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.895077 (E_RNA) where: Base-Base interactions energy: -393.284 where: short stacking energy: -179.331 Base-Backbone interact. energy: 0.428 local terms energy: -198.038544 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1093.255434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.255434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.855434 (E_RNA) where: Base-Base interactions energy: -652.243 where: short stacking energy: -280.810 Base-Backbone interact. energy: -0.861 local terms energy: -299.751433 where: bonds (distance) C4'-P energy: -57.600 bonds (distance) P-C4' energy: -51.738 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -43.454 tors. eta vs tors. theta energy: -86.351 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1058.580970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.580970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.580970 (E_RNA) where: Base-Base interactions energy: -616.867 where: short stacking energy: -263.619 Base-Backbone interact. energy: -1.169 local terms energy: -296.545477 where: bonds (distance) C4'-P energy: -54.434 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -46.451 tors. eta vs tors. theta energy: -86.941 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -998.720275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.720275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.720275 (E_RNA) where: Base-Base interactions energy: -576.080 where: short stacking energy: -256.395 Base-Backbone interact. energy: 0.732 local terms energy: -279.372056 where: bonds (distance) C4'-P energy: -56.038 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -62.421 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -73.441 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -975.239377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.239377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.239377 (E_RNA) where: Base-Base interactions energy: -551.933 where: short stacking energy: -251.791 Base-Backbone interact. energy: -0.781 local terms energy: -278.525351 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -81.067 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -955.115835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.115835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.915835 (E_RNA) where: Base-Base interactions energy: -543.915 where: short stacking energy: -247.110 Base-Backbone interact. energy: -0.311 local terms energy: -268.690146 where: bonds (distance) C4'-P energy: -50.876 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -72.999 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -902.564131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.564131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.964131 (E_RNA) where: Base-Base interactions energy: -519.354 where: short stacking energy: -218.055 Base-Backbone interact. energy: -0.677 local terms energy: -243.933557 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -65.116 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -856.537255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.537255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.737255 (E_RNA) where: Base-Base interactions energy: -469.809 where: short stacking energy: -186.371 Base-Backbone interact. energy: -2.500 local terms energy: -247.428393 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -62.591 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: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -835.809141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.809141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.609141 (E_RNA) where: Base-Base interactions energy: -449.725 where: short stacking energy: -198.265 Base-Backbone interact. energy: -0.282 local terms energy: -243.601730 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -61.743 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -786.100218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.100218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.700218 (E_RNA) where: Base-Base interactions energy: -446.541 where: short stacking energy: -182.041 Base-Backbone interact. energy: -0.524 local terms energy: -198.635500 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -754.194121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.194121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.594121 (E_RNA) where: Base-Base interactions energy: -425.237 where: short stacking energy: -170.633 Base-Backbone interact. energy: -2.387 local terms energy: -187.970683 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1089.911624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.911624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.711624 (E_RNA) where: Base-Base interactions energy: -636.814 where: short stacking energy: -283.646 Base-Backbone interact. energy: -0.747 local terms energy: -310.150999 where: bonds (distance) C4'-P energy: -60.879 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -48.081 tors. eta vs tors. theta energy: -89.543 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1055.984413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.984413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.984413 (E_RNA) where: Base-Base interactions energy: -599.756 where: short stacking energy: -278.414 Base-Backbone interact. energy: -2.324 local terms energy: -309.904325 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -63.503 flat angles P-C4'-P energy: -47.566 tors. eta vs tors. theta energy: -90.749 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1004.204921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.204921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.204921 (E_RNA) where: Base-Base interactions energy: -562.829 where: short stacking energy: -245.021 Base-Backbone interact. energy: -0.257 local terms energy: -297.119240 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -59.753 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -48.715 tors. eta vs tors. theta energy: -83.772 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -978.801058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.801058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.601058 (E_RNA) where: Base-Base interactions energy: -548.773 where: short stacking energy: -266.294 Base-Backbone interact. energy: -1.033 local terms energy: -286.794989 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -61.146 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -83.121 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -925.390688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.390688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.190688 (E_RNA) where: Base-Base interactions energy: -518.573 where: short stacking energy: -224.967 Base-Backbone interact. energy: 1.792 local terms energy: -266.409430 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -71.767 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -918.635249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.635249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.435249 (E_RNA) where: Base-Base interactions energy: -514.921 where: short stacking energy: -216.453 Base-Backbone interact. energy: -1.182 local terms energy: -260.332149 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -67.145 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -827.559133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.559133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.159133 (E_RNA) where: Base-Base interactions energy: -453.943 where: short stacking energy: -189.979 Base-Backbone interact. energy: -0.595 local terms energy: -232.621463 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -785.757628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.757628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.557628 (E_RNA) where: Base-Base interactions energy: -426.645 where: short stacking energy: -172.932 Base-Backbone interact. energy: -0.983 local terms energy: -215.929563 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -776.648321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.648321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.248321 (E_RNA) where: Base-Base interactions energy: -415.097 where: short stacking energy: -194.263 Base-Backbone interact. energy: -0.717 local terms energy: -220.434202 where: bonds (distance) C4'-P energy: -53.867 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -755.903598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.903598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.703598 (E_RNA) where: Base-Base interactions energy: -402.560 where: short stacking energy: -173.443 Base-Backbone interact. energy: 12.103 local terms energy: -232.246906 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -33.283 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: 289 Temperature: 0.900000 Total energy: -1108.659857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.659857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.259857 (E_RNA) where: Base-Base interactions energy: -652.182 where: short stacking energy: -307.732 Base-Backbone interact. energy: 0.668 local terms energy: -316.745902 where: bonds (distance) C4'-P energy: -61.700 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -67.878 flat angles P-C4'-P energy: -37.769 tors. eta vs tors. theta energy: -96.651 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1059.023150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.023150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.023150 (E_RNA) where: Base-Base interactions energy: -623.240 where: short stacking energy: -284.864 Base-Backbone interact. energy: -1.719 local terms energy: -290.063325 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -60.543 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -80.622 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1024.540774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.540774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.540774 (E_RNA) where: Base-Base interactions energy: -575.245 where: short stacking energy: -263.249 Base-Backbone interact. energy: -1.181 local terms energy: -304.114686 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -62.453 flat angles P-C4'-P energy: -50.914 tors. eta vs tors. theta energy: -88.168 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -982.833656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.833656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.833656 (E_RNA) where: Base-Base interactions energy: -564.935 where: short stacking energy: -251.932 Base-Backbone interact. energy: -0.386 local terms energy: -273.512406 where: bonds (distance) C4'-P energy: -54.716 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -74.341 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -968.314123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.314123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.914123 (E_RNA) where: Base-Base interactions energy: -544.277 where: short stacking energy: -239.704 Base-Backbone interact. energy: 1.481 local terms energy: -285.117558 where: bonds (distance) C4'-P energy: -61.064 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -62.639 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -76.608 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -936.802703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.802703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.802703 (E_RNA) where: Base-Base interactions energy: -518.796 where: short stacking energy: -226.732 Base-Backbone interact. energy: 0.916 local terms energy: -274.922638 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -813.313172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.313172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.913172 (E_RNA) where: Base-Base interactions energy: -437.891 where: short stacking energy: -189.078 Base-Backbone interact. energy: 0.601 local terms energy: -235.623423 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -792.850736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.850736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.250736 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -192.998 Base-Backbone interact. energy: -1.115 local terms energy: -221.503140 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -791.414491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.414491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.814491 (E_RNA) where: Base-Base interactions energy: -418.371 where: short stacking energy: -172.861 Base-Backbone interact. energy: -3.141 local terms energy: -231.302716 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -743.789505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.789505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.589505 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.555 local terms energy: -208.407230 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1074.113058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.113058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.913058 (E_RNA) where: Base-Base interactions energy: -622.379 where: short stacking energy: -280.172 Base-Backbone interact. energy: 6.385 local terms energy: -315.919178 where: bonds (distance) C4'-P energy: -60.217 bonds (distance) P-C4' energy: -63.347 flat angles C4'-P-C4' energy: -67.441 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -85.632 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1078.936111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.936111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.736111 (E_RNA) where: Base-Base interactions energy: -626.016 where: short stacking energy: -302.250 Base-Backbone interact. energy: -0.214 local terms energy: -310.505811 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -64.492 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -90.298 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1031.277059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.277059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.277059 (E_RNA) where: Base-Base interactions energy: -589.893 where: short stacking energy: -271.383 Base-Backbone interact. energy: -0.084 local terms energy: -297.299181 where: bonds (distance) C4'-P energy: -55.356 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -93.459 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -966.030082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.030082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.030082 (E_RNA) where: Base-Base interactions energy: -559.616 where: short stacking energy: -250.500 Base-Backbone interact. energy: -0.473 local terms energy: -261.941852 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -78.430 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -930.741288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.741288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.341288 (E_RNA) where: Base-Base interactions energy: -527.058 where: short stacking energy: -226.041 Base-Backbone interact. energy: -0.014 local terms energy: -263.269728 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -57.655 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -901.852584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.852584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.852584 (E_RNA) where: Base-Base interactions energy: -519.783 where: short stacking energy: -213.805 Base-Backbone interact. energy: -0.430 local terms energy: -237.639991 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -59.652 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -875.581958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.581958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.581958 (E_RNA) where: Base-Base interactions energy: -492.732 where: short stacking energy: -215.024 Base-Backbone interact. energy: -0.587 local terms energy: -247.262970 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -827.637012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.637012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.637012 (E_RNA) where: Base-Base interactions energy: -446.655 where: short stacking energy: -187.318 Base-Backbone interact. energy: -1.661 local terms energy: -235.321394 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -757.161909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.161909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.961909 (E_RNA) where: Base-Base interactions energy: -397.409 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.064 local terms energy: -217.489491 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -44.995 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -762.693821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.693821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.293821 (E_RNA) where: Base-Base interactions energy: -406.247 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.162 local terms energy: -215.884661 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1070.123439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.123439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.723439 (E_RNA) where: Base-Base interactions energy: -616.841 where: short stacking energy: -276.501 Base-Backbone interact. energy: -1.309 local terms energy: -311.573675 where: bonds (distance) C4'-P energy: -62.970 bonds (distance) P-C4' energy: -58.074 flat angles C4'-P-C4' energy: -66.162 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -81.597 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1090.055721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.055721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.055721 (E_RNA) where: Base-Base interactions energy: -644.737 where: short stacking energy: -276.326 Base-Backbone interact. energy: 1.146 local terms energy: -302.465191 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -63.028 flat angles P-C4'-P energy: -48.273 tors. eta vs tors. theta energy: -90.242 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1008.511704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.511704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.511704 (E_RNA) where: Base-Base interactions energy: -571.736 where: short stacking energy: -244.118 Base-Backbone interact. energy: -1.194 local terms energy: -291.581017 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -64.063 flat angles P-C4'-P energy: -50.357 tors. eta vs tors. theta energy: -74.742 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -948.367019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.367019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.967019 (E_RNA) where: Base-Base interactions energy: -542.624 where: short stacking energy: -239.597 Base-Backbone interact. energy: -0.847 local terms energy: -264.495864 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -60.246 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -80.589 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -960.075085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.075085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.075085 (E_RNA) where: Base-Base interactions energy: -550.130 where: short stacking energy: -218.712 Base-Backbone interact. energy: -0.376 local terms energy: -274.569474 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -58.647 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -77.980 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -930.903379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.903379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.703379 (E_RNA) where: Base-Base interactions energy: -531.053 where: short stacking energy: -219.643 Base-Backbone interact. energy: -1.278 local terms energy: -256.371906 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -59.505 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -872.663421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.663421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.263421 (E_RNA) where: Base-Base interactions energy: -496.346 where: short stacking energy: -194.209 Base-Backbone interact. energy: -0.382 local terms energy: -235.535928 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -801.904984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.904984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.304984 (E_RNA) where: Base-Base interactions energy: -458.000 where: short stacking energy: -166.365 Base-Backbone interact. energy: -1.234 local terms energy: -204.070574 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -778.671685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.671685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.271685 (E_RNA) where: Base-Base interactions energy: -414.662 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.285 local terms energy: -223.324651 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -752.857590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.857590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.457590 (E_RNA) where: Base-Base interactions energy: -393.824 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.635 local terms energy: -217.998145 where: bonds (distance) C4'-P energy: -51.977 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1088.547133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.547133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.347133 (E_RNA) where: Base-Base interactions energy: -647.122 where: short stacking energy: -284.175 Base-Backbone interact. energy: 1.669 local terms energy: -300.894228 where: bonds (distance) C4'-P energy: -59.665 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -62.976 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -80.927 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1055.382466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.382466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.182466 (E_RNA) where: Base-Base interactions energy: -607.519 where: short stacking energy: -279.366 Base-Backbone interact. energy: 0.656 local terms energy: -306.319339 where: bonds (distance) C4'-P energy: -62.915 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -62.747 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -88.790 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1023.343992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.343992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.343992 (E_RNA) where: Base-Base interactions energy: -586.752 where: short stacking energy: -270.468 Base-Backbone interact. energy: 0.537 local terms energy: -293.129148 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -59.039 flat angles C4'-P-C4' energy: -56.729 flat angles P-C4'-P energy: -49.178 tors. eta vs tors. theta energy: -77.991 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -987.887883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.887883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.487883 (E_RNA) where: Base-Base interactions energy: -566.657 where: short stacking energy: -245.859 Base-Backbone interact. energy: -0.649 local terms energy: -280.182208 where: bonds (distance) C4'-P energy: -56.091 bonds (distance) P-C4' energy: -53.946 flat angles C4'-P-C4' energy: -62.112 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -71.123 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -955.218197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.218197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.218197 (E_RNA) where: Base-Base interactions energy: -534.744 where: short stacking energy: -235.624 Base-Backbone interact. energy: -1.078 local terms energy: -275.395801 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -72.992 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -915.930633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.930633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.730633 (E_RNA) where: Base-Base interactions energy: -519.146 where: short stacking energy: -232.423 Base-Backbone interact. energy: -0.741 local terms energy: -253.843869 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -68.723 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -874.666152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.666152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.866152 (E_RNA) where: Base-Base interactions energy: -487.211 where: short stacking energy: -209.381 Base-Backbone interact. energy: -1.266 local terms energy: -249.389175 where: bonds (distance) C4'-P energy: -58.926 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -57.284 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: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -829.868186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.868186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.868186 (E_RNA) where: Base-Base interactions energy: -450.712 where: short stacking energy: -189.893 Base-Backbone interact. energy: -0.617 local terms energy: -243.539738 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -54.532 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -56.961 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -767.584553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.584553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.184553 (E_RNA) where: Base-Base interactions energy: -421.558 where: short stacking energy: -188.882 Base-Backbone interact. energy: -0.840 local terms energy: -204.786398 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -57.439 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -754.561408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.561408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.361408 (E_RNA) where: Base-Base interactions energy: -413.080 where: short stacking energy: -160.091 Base-Backbone interact. energy: -1.291 local terms energy: -197.990456 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1095.927040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.927040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.727040 (E_RNA) where: Base-Base interactions energy: -650.528 where: short stacking energy: -277.999 Base-Backbone interact. energy: -0.605 local terms energy: -302.594033 where: bonds (distance) C4'-P energy: -53.741 bonds (distance) P-C4' energy: -63.196 flat angles C4'-P-C4' energy: -61.949 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -83.638 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1027.586037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.586037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.586037 (E_RNA) where: Base-Base interactions energy: -603.269 where: short stacking energy: -278.130 Base-Backbone interact. energy: 2.656 local terms energy: -282.972181 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -59.212 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -82.640 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1032.711806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.711806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.711806 (E_RNA) where: Base-Base interactions energy: -607.062 where: short stacking energy: -276.377 Base-Backbone interact. energy: -0.755 local terms energy: -280.894268 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -62.827 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -79.501 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1003.125249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.125249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.125249 (E_RNA) where: Base-Base interactions energy: -576.135 where: short stacking energy: -260.900 Base-Backbone interact. energy: 0.809 local terms energy: -283.798646 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -67.765 flat angles P-C4'-P energy: -50.358 tors. eta vs tors. theta energy: -69.286 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -916.922469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.922469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.322469 (E_RNA) where: Base-Base interactions energy: -515.075 where: short stacking energy: -217.129 Base-Backbone interact. energy: -0.585 local terms energy: -262.661967 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -55.830 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -58.476 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -892.328863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.328863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.328863 (E_RNA) where: Base-Base interactions energy: -499.539 where: short stacking energy: -205.723 Base-Backbone interact. energy: -0.470 local terms energy: -248.319486 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -60.779 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -894.939938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.939938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.539938 (E_RNA) where: Base-Base interactions energy: -508.014 where: short stacking energy: -217.912 Base-Backbone interact. energy: -2.326 local terms energy: -244.199942 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -66.142 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -825.415880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.415880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.215880 (E_RNA) where: Base-Base interactions energy: -456.773 where: short stacking energy: -181.419 Base-Backbone interact. energy: 0.096 local terms energy: -226.539029 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -755.479331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.479331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.079331 (E_RNA) where: Base-Base interactions energy: -405.747 where: short stacking energy: -173.292 Base-Backbone interact. energy: 1.670 local terms energy: -211.002643 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -751.587277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.587277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.987277 (E_RNA) where: Base-Base interactions energy: -410.662 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.333 local terms energy: -201.992255 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1119.528766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.528766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.128766 (E_RNA) where: Base-Base interactions energy: -647.539 where: short stacking energy: -292.392 Base-Backbone interact. energy: -0.287 local terms energy: -331.303125 where: bonds (distance) C4'-P energy: -58.379 bonds (distance) P-C4' energy: -65.964 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -53.440 tors. eta vs tors. theta energy: -92.518 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1022.737888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.737888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.737888 (E_RNA) where: Base-Base interactions energy: -581.506 where: short stacking energy: -249.493 Base-Backbone interact. energy: -0.835 local terms energy: -296.396968 where: bonds (distance) C4'-P energy: -63.609 bonds (distance) P-C4' energy: -62.414 flat angles C4'-P-C4' energy: -60.501 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -77.508 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -992.541392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.541392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.141392 (E_RNA) where: Base-Base interactions energy: -566.341 where: short stacking energy: -249.841 Base-Backbone interact. energy: -0.391 local terms energy: -285.409228 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -61.351 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -68.791 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1011.010862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.010862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.010862 (E_RNA) where: Base-Base interactions energy: -580.044 where: short stacking energy: -267.028 Base-Backbone interact. energy: -0.562 local terms energy: -286.405541 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -80.892 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -944.437433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.437433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.437433 (E_RNA) where: Base-Base interactions energy: -537.956 where: short stacking energy: -224.532 Base-Backbone interact. energy: -2.885 local terms energy: -259.596907 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -60.629 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -886.413120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.413120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.013120 (E_RNA) where: Base-Base interactions energy: -502.627 where: short stacking energy: -236.005 Base-Backbone interact. energy: 2.675 local terms energy: -246.060315 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -58.773 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -66.203 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -867.376060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.376060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.976060 (E_RNA) where: Base-Base interactions energy: -481.401 where: short stacking energy: -208.195 Base-Backbone interact. energy: -0.622 local terms energy: -244.952695 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -59.511 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -817.710306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.710306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.510306 (E_RNA) where: Base-Base interactions energy: -452.360 where: short stacking energy: -179.188 Base-Backbone interact. energy: -2.510 local terms energy: -220.640129 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -783.142371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.142371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.942371 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -175.915 Base-Backbone interact. energy: -1.811 local terms energy: -209.446840 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -761.268357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.268357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.468357 (E_RNA) where: Base-Base interactions energy: -404.852 where: short stacking energy: -159.515 Base-Backbone interact. energy: 2.094 local terms energy: -221.709891 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -1103.979120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.979120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.579120 (E_RNA) where: Base-Base interactions energy: -644.787 where: short stacking energy: -287.660 Base-Backbone interact. energy: -0.272 local terms energy: -318.520120 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -63.799 flat angles C4'-P-C4' energy: -63.426 flat angles P-C4'-P energy: -47.987 tors. eta vs tors. theta energy: -89.556 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1033.834131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.834131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.834131 (E_RNA) where: Base-Base interactions energy: -602.805 where: short stacking energy: -267.641 Base-Backbone interact. energy: -0.116 local terms energy: -286.913571 where: bonds (distance) C4'-P energy: -55.579 bonds (distance) P-C4' energy: -58.668 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -75.456 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1015.143263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.143263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.943263 (E_RNA) where: Base-Base interactions energy: -585.943 where: short stacking energy: -265.362 Base-Backbone interact. energy: -0.672 local terms energy: -286.328374 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -57.661 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -77.414 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1029.209104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.209104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.009104 (E_RNA) where: Base-Base interactions energy: -587.953 where: short stacking energy: -253.599 Base-Backbone interact. energy: -2.066 local terms energy: -296.989515 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -61.062 flat angles C4'-P-C4' energy: -69.049 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -77.666 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -948.160840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.160840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.560840 (E_RNA) where: Base-Base interactions energy: -552.812 where: short stacking energy: -224.799 Base-Backbone interact. energy: -1.347 local terms energy: -255.401203 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -53.946 flat angles C4'-P-C4' energy: -60.825 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -63.617 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -925.196368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.196368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.796368 (E_RNA) where: Base-Base interactions energy: -513.330 where: short stacking energy: -248.764 Base-Backbone interact. energy: 0.109 local terms energy: -271.575974 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -59.108 flat angles P-C4'-P energy: -43.370 tors. eta vs tors. theta energy: -78.050 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -849.824666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.824666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.224666 (E_RNA) where: Base-Base interactions energy: -473.213 where: short stacking energy: -189.358 Base-Backbone interact. energy: 2.083 local terms energy: -240.094713 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -65.280 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -793.110072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.110072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.910072 (E_RNA) where: Base-Base interactions energy: -422.606 where: short stacking energy: -171.943 Base-Backbone interact. energy: -0.786 local terms energy: -227.517503 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -58.247 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -805.320053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.320053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.720053 (E_RNA) where: Base-Base interactions energy: -450.727 where: short stacking energy: -183.581 Base-Backbone interact. energy: 0.710 local terms energy: -216.703486 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -720.292804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.292804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.692804 (E_RNA) where: Base-Base interactions energy: -387.679 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.489 local terms energy: -193.525122 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1095.404542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.404542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.204542 (E_RNA) where: Base-Base interactions energy: -647.099 where: short stacking energy: -292.665 Base-Backbone interact. energy: -0.356 local terms energy: -305.749781 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -45.269 tors. eta vs tors. theta energy: -92.921 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1041.815836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.815836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.815836 (E_RNA) where: Base-Base interactions energy: -592.316 where: short stacking energy: -273.071 Base-Backbone interact. energy: -0.113 local terms energy: -305.387710 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -56.772 flat angles C4'-P-C4' energy: -68.473 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -90.907 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1034.673140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.673140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.673140 (E_RNA) where: Base-Base interactions energy: -597.930 where: short stacking energy: -271.198 Base-Backbone interact. energy: 1.134 local terms energy: -293.876739 where: bonds (distance) C4'-P energy: -59.185 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -64.557 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -79.710 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -986.695601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.695601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.695601 (E_RNA) where: Base-Base interactions energy: -567.847 where: short stacking energy: -254.617 Base-Backbone interact. energy: -0.263 local terms energy: -283.585779 where: bonds (distance) C4'-P energy: -57.180 bonds (distance) P-C4' energy: -59.350 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -73.550 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -970.653019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.653019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.453019 (E_RNA) where: Base-Base interactions energy: -558.337 where: short stacking energy: -248.644 Base-Backbone interact. energy: -0.037 local terms energy: -279.079172 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -77.393 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: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -927.960361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.960361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.960361 (E_RNA) where: Base-Base interactions energy: -538.516 where: short stacking energy: -230.564 Base-Backbone interact. energy: -0.210 local terms energy: -245.234174 where: bonds (distance) C4'-P energy: -53.458 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -59.621 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -822.481143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.481143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.481143 (E_RNA) where: Base-Base interactions energy: -440.838 where: short stacking energy: -200.094 Base-Backbone interact. energy: -0.490 local terms energy: -246.152973 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -55.033 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: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -818.445281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.445281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.245281 (E_RNA) where: Base-Base interactions energy: -451.355 where: short stacking energy: -190.050 Base-Backbone interact. energy: 2.044 local terms energy: -226.934690 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -808.295257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.295257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.295257 (E_RNA) where: Base-Base interactions energy: -449.941 where: short stacking energy: -180.133 Base-Backbone interact. energy: 0.433 local terms energy: -214.787568 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -770.468147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.468147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.068147 (E_RNA) where: Base-Base interactions energy: -417.754 where: short stacking energy: -169.095 Base-Backbone interact. energy: 2.385 local terms energy: -214.698506 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1094.836825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.836825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.836825 (E_RNA) where: Base-Base interactions energy: -627.538 where: short stacking energy: -281.730 Base-Backbone interact. energy: 0.420 local terms energy: -323.719017 where: bonds (distance) C4'-P energy: -58.218 bonds (distance) P-C4' energy: -59.091 flat angles C4'-P-C4' energy: -69.407 flat angles P-C4'-P energy: -49.683 tors. eta vs tors. theta energy: -87.319 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1052.322001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.322001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.922001 (E_RNA) where: Base-Base interactions energy: -627.802 where: short stacking energy: -267.018 Base-Backbone interact. energy: -1.229 local terms energy: -282.891444 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -59.966 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -81.121 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1026.331787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.331787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.331787 (E_RNA) where: Base-Base interactions energy: -591.644 where: short stacking energy: -272.626 Base-Backbone interact. energy: -0.876 local terms energy: -289.812701 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -83.105 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1017.961704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.961704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.961704 (E_RNA) where: Base-Base interactions energy: -591.071 where: short stacking energy: -274.464 Base-Backbone interact. energy: -0.221 local terms energy: -282.669774 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -67.941 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -89.223 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -963.092315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.092315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.892315 (E_RNA) where: Base-Base interactions energy: -564.284 where: short stacking energy: -243.317 Base-Backbone interact. energy: 0.524 local terms energy: -257.132543 where: bonds (distance) C4'-P energy: -56.379 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -67.685 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -958.181114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.181114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.581114 (E_RNA) where: Base-Base interactions energy: -544.500 where: short stacking energy: -236.136 Base-Backbone interact. energy: -0.781 local terms energy: -274.300070 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -60.147 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -72.728 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -813.887871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.887871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.087871 (E_RNA) where: Base-Base interactions energy: -463.383 where: short stacking energy: -198.362 Base-Backbone interact. energy: -1.192 local terms energy: -212.513082 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -56.325 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -816.730802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.730802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.530802 (E_RNA) where: Base-Base interactions energy: -450.911 where: short stacking energy: -197.484 Base-Backbone interact. energy: 0.076 local terms energy: -223.695963 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -775.278037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.278037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.878037 (E_RNA) where: Base-Base interactions energy: -424.226 where: short stacking energy: -184.745 Base-Backbone interact. energy: -0.192 local terms energy: -210.459331 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -756.356477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.356477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.556477 (E_RNA) where: Base-Base interactions energy: -410.855 where: short stacking energy: -180.686 Base-Backbone interact. energy: -1.375 local terms energy: -207.326128 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -48.365 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: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1091.735092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.735092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.735092 (E_RNA) where: Base-Base interactions energy: -633.683 where: short stacking energy: -277.973 Base-Backbone interact. energy: -0.158 local terms energy: -313.894293 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -68.942 flat angles P-C4'-P energy: -47.861 tors. eta vs tors. theta energy: -86.778 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1058.175915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.175915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.175915 (E_RNA) where: Base-Base interactions energy: -616.037 where: short stacking energy: -267.013 Base-Backbone interact. energy: -0.852 local terms energy: -297.286376 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -64.826 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -80.029 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1003.760165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.760165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.760165 (E_RNA) where: Base-Base interactions energy: -564.442 where: short stacking energy: -249.107 Base-Backbone interact. energy: -0.745 local terms energy: -294.573100 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -85.198 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1021.978531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.978531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.578531 (E_RNA) where: Base-Base interactions energy: -594.724 where: short stacking energy: -262.826 Base-Backbone interact. energy: -0.833 local terms energy: -286.022158 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -63.572 flat angles P-C4'-P energy: -42.600 tors. eta vs tors. theta energy: -79.984 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -960.434152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.434152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.434152 (E_RNA) where: Base-Base interactions energy: -543.632 where: short stacking energy: -249.542 Base-Backbone interact. energy: -0.183 local terms energy: -272.619475 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -62.576 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -78.095 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -926.232330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.232330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.032330 (E_RNA) where: Base-Base interactions energy: -523.568 where: short stacking energy: -234.417 Base-Backbone interact. energy: 0.910 local terms energy: -261.374277 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -61.409 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -66.059 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -822.669033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.669033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.669033 (E_RNA) where: Base-Base interactions energy: -447.687 where: short stacking energy: -200.678 Base-Backbone interact. energy: 1.130 local terms energy: -232.112560 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -41.258 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -810.548600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.548600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.148600 (E_RNA) where: Base-Base interactions energy: -435.604 where: short stacking energy: -186.856 Base-Backbone interact. energy: 1.039 local terms energy: -235.583736 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -43.785 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -763.312375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.312375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.912375 (E_RNA) where: Base-Base interactions energy: -436.894 where: short stacking energy: -171.244 Base-Backbone interact. energy: 3.897 local terms energy: -189.915362 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -769.378333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.378333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.778333 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -166.929 Base-Backbone interact. energy: 1.631 local terms energy: -206.680401 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1103.806211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.806211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.606211 (E_RNA) where: Base-Base interactions energy: -645.867 where: short stacking energy: -290.324 Base-Backbone interact. energy: -0.428 local terms energy: -315.311406 where: bonds (distance) C4'-P energy: -59.687 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -67.850 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -89.058 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1055.040729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.040729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.040729 (E_RNA) where: Base-Base interactions energy: -618.984 where: short stacking energy: -256.287 Base-Backbone interact. energy: -0.568 local terms energy: -291.488479 where: bonds (distance) C4'-P energy: -60.336 bonds (distance) P-C4' energy: -59.130 flat angles C4'-P-C4' energy: -56.058 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -75.830 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1012.650734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.650734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.650734 (E_RNA) where: Base-Base interactions energy: -585.168 where: short stacking energy: -271.627 Base-Backbone interact. energy: -0.506 local terms energy: -282.976514 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -64.502 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -76.001 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1012.893152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.893152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.893152 (E_RNA) where: Base-Base interactions energy: -582.207 where: short stacking energy: -261.842 Base-Backbone interact. energy: 0.768 local terms energy: -287.454056 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -61.969 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -80.115 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -938.541961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.541961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.341961 (E_RNA) where: Base-Base interactions energy: -530.668 where: short stacking energy: -230.871 Base-Backbone interact. energy: 0.893 local terms energy: -266.566721 where: bonds (distance) C4'-P energy: -60.955 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -69.409 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -930.988328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.988328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.988328 (E_RNA) where: Base-Base interactions energy: -527.691 where: short stacking energy: -234.447 Base-Backbone interact. energy: -0.467 local terms energy: -258.830747 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -56.456 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -68.439 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -800.924086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.924086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.724086 (E_RNA) where: Base-Base interactions energy: -426.667 where: short stacking energy: -176.384 Base-Backbone interact. energy: -0.414 local terms energy: -231.643336 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -54.263 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -827.794986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.794986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.194986 (E_RNA) where: Base-Base interactions energy: -454.656 where: short stacking energy: -189.240 Base-Backbone interact. energy: -0.490 local terms energy: -234.048286 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -60.722 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -744.419199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.419199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.819199 (E_RNA) where: Base-Base interactions energy: -393.470 where: short stacking energy: -164.202 Base-Backbone interact. energy: 1.201 local terms energy: -213.550312 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -755.872375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.872375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.472375 (E_RNA) where: Base-Base interactions energy: -408.325 where: short stacking energy: -172.075 Base-Backbone interact. energy: -0.406 local terms energy: -206.741292 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1103.378524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.378524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.378524 (E_RNA) where: Base-Base interactions energy: -647.989 where: short stacking energy: -280.526 Base-Backbone interact. energy: 0.386 local terms energy: -311.775930 where: bonds (distance) C4'-P energy: -59.280 bonds (distance) P-C4' energy: -64.595 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -47.268 tors. eta vs tors. theta energy: -83.541 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1043.241886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.241886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.241886 (E_RNA) where: Base-Base interactions energy: -606.276 where: short stacking energy: -269.518 Base-Backbone interact. energy: -0.679 local terms energy: -292.286978 where: bonds (distance) C4'-P energy: -56.122 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -62.846 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -79.453 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1003.360408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.360408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.160408 (E_RNA) where: Base-Base interactions energy: -575.500 where: short stacking energy: -259.278 Base-Backbone interact. energy: 0.555 local terms energy: -286.215107 where: bonds (distance) C4'-P energy: -56.822 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -76.471 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -998.816941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.816941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.616941 (E_RNA) where: Base-Base interactions energy: -581.674 where: short stacking energy: -246.821 Base-Backbone interact. energy: -0.104 local terms energy: -274.839396 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -74.633 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -957.432827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.432827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.032827 (E_RNA) where: Base-Base interactions energy: -533.949 where: short stacking energy: -240.101 Base-Backbone interact. energy: -0.189 local terms energy: -282.894865 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -67.514 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -74.093 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -923.841290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.841290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.241290 (E_RNA) where: Base-Base interactions energy: -519.647 where: short stacking energy: -239.568 Base-Backbone interact. energy: -0.539 local terms energy: -265.054798 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -73.098 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -827.134171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.134171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.934171 (E_RNA) where: Base-Base interactions energy: -451.074 where: short stacking energy: -202.381 Base-Backbone interact. energy: 0.643 local terms energy: -234.502952 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -802.862935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.862935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.862935 (E_RNA) where: Base-Base interactions energy: -431.984 where: short stacking energy: -180.006 Base-Backbone interact. energy: -1.623 local terms energy: -225.255127 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -44.689 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -761.939243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.939243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.339243 (E_RNA) where: Base-Base interactions energy: -407.628 where: short stacking energy: -182.588 Base-Backbone interact. energy: -1.301 local terms energy: -223.409701 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: -129.600 (S_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: 300 Temperature: 1.350000 Total energy: -717.951114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.951114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.951114 (E_RNA) where: Base-Base interactions energy: -370.954 where: short stacking energy: -133.845 Base-Backbone interact. energy: 4.169 local terms energy: -207.166714 where: bonds (distance) C4'-P energy: -64.963 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1123.978780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.978780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.378780 (E_RNA) where: Base-Base interactions energy: -659.849 where: short stacking energy: -295.257 Base-Backbone interact. energy: -1.051 local terms energy: -324.478835 where: bonds (distance) C4'-P energy: -63.203 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -48.250 tors. eta vs tors. theta energy: -93.628 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1050.984110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.984110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.784110 (E_RNA) where: Base-Base interactions energy: -609.157 where: short stacking energy: -268.833 Base-Backbone interact. energy: -1.321 local terms energy: -298.305270 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -64.406 flat angles P-C4'-P energy: -44.602 tors. eta vs tors. theta energy: -85.028 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1013.142217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.142217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.942217 (E_RNA) where: Base-Base interactions energy: -579.044 where: short stacking energy: -261.750 Base-Backbone interact. energy: -0.259 local terms energy: -291.639804 where: bonds (distance) C4'-P energy: -55.479 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -80.801 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -988.838516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.838516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.838516 (E_RNA) where: Base-Base interactions energy: -545.638 where: short stacking energy: -228.744 Base-Backbone interact. energy: -1.172 local terms energy: -298.028683 where: bonds (distance) C4'-P energy: -58.808 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -43.721 tors. eta vs tors. theta energy: -74.560 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -959.674060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.674060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.074060 (E_RNA) where: Base-Base interactions energy: -554.882 where: short stacking energy: -238.278 Base-Backbone interact. energy: -0.806 local terms energy: -265.385511 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -64.302 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -69.114 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -956.796715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.796715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.596715 (E_RNA) where: Base-Base interactions energy: -554.091 where: short stacking energy: -247.422 Base-Backbone interact. energy: 0.652 local terms energy: -261.158026 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -79.148 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -813.724820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.724820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.124820 (E_RNA) where: Base-Base interactions energy: -456.927 where: short stacking energy: -191.188 Base-Backbone interact. energy: 1.349 local terms energy: -219.546188 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -789.456229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.456229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.256229 (E_RNA) where: Base-Base interactions energy: -441.442 where: short stacking energy: -190.298 Base-Backbone interact. energy: -0.745 local terms energy: -205.068351 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -770.190893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.190893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.190893 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -167.168 Base-Backbone interact. energy: 2.822 local terms energy: -212.862333 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -718.576868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.576868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.176868 (E_RNA) where: Base-Base interactions energy: -402.800 where: short stacking energy: -151.080 Base-Backbone interact. energy: 1.004 local terms energy: -176.380175 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1125.443752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.443752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.643751 (E_RNA) where: Base-Base interactions energy: -668.027 where: short stacking energy: -288.102 Base-Backbone interact. energy: 0.967 local terms energy: -321.584100 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -65.586 flat angles C4'-P-C4' energy: -70.101 flat angles P-C4'-P energy: -45.774 tors. eta vs tors. theta energy: -89.560 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1062.077143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.077143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.877143 (E_RNA) where: Base-Base interactions energy: -629.182 where: short stacking energy: -261.322 Base-Backbone interact. energy: -0.199 local terms energy: -290.495856 where: bonds (distance) C4'-P energy: -59.992 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -64.415 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -74.528 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1015.385996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.385996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.185996 (E_RNA) where: Base-Base interactions energy: -580.781 where: short stacking energy: -268.869 Base-Backbone interact. energy: -1.448 local terms energy: -290.956943 where: bonds (distance) C4'-P energy: -52.885 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -62.025 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -88.518 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -992.677478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.677478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.277478 (E_RNA) where: Base-Base interactions energy: -569.869 where: short stacking energy: -240.009 Base-Backbone interact. energy: -0.823 local terms energy: -281.585331 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -59.058 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -48.418 tors. eta vs tors. theta energy: -68.062 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -965.321756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.321756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.121756 (E_RNA) where: Base-Base interactions energy: -564.704 where: short stacking energy: -233.418 Base-Backbone interact. energy: -0.815 local terms energy: -257.602747 where: bonds (distance) C4'-P energy: -56.241 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -66.351 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -935.649992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.649992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.249992 (E_RNA) where: Base-Base interactions energy: -526.534 where: short stacking energy: -243.065 Base-Backbone interact. energy: -0.733 local terms energy: -267.983655 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -70.745 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -818.255388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.255388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.055388 (E_RNA) where: Base-Base interactions energy: -443.949 where: short stacking energy: -185.038 Base-Backbone interact. energy: -0.611 local terms energy: -231.495855 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -790.745432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.745432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.745432 (E_RNA) where: Base-Base interactions energy: -439.033 where: short stacking energy: -185.737 Base-Backbone interact. energy: -1.699 local terms energy: -206.013652 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -767.154752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.154752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.754752 (E_RNA) where: Base-Base interactions energy: -416.208 where: short stacking energy: -182.783 Base-Backbone interact. energy: 5.208 local terms energy: -215.754346 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -697.741278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.741278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.341278 (E_RNA) where: Base-Base interactions energy: -375.229 where: short stacking energy: -154.504 Base-Backbone interact. energy: 0.031 local terms energy: -200.142884 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1116.915062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.915062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.515062 (E_RNA) where: Base-Base interactions energy: -652.261 where: short stacking energy: -289.430 Base-Backbone interact. energy: -0.170 local terms energy: -324.084510 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -66.539 flat angles C4'-P-C4' energy: -67.555 flat angles P-C4'-P energy: -44.837 tors. eta vs tors. theta energy: -89.546 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1041.524351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.524351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.524351 (E_RNA) where: Base-Base interactions energy: -589.797 where: short stacking energy: -278.256 Base-Backbone interact. energy: -1.576 local terms energy: -306.150526 where: bonds (distance) C4'-P energy: -61.777 bonds (distance) P-C4' energy: -63.454 flat angles C4'-P-C4' energy: -62.373 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -87.069 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1036.733707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.733707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.333707 (E_RNA) where: Base-Base interactions energy: -621.672 where: short stacking energy: -273.705 Base-Backbone interact. energy: -1.814 local terms energy: -272.847730 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -85.707 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1007.411795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.411795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.611795 (E_RNA) where: Base-Base interactions energy: -562.381 where: short stacking energy: -256.766 Base-Backbone interact. energy: -0.877 local terms energy: -307.354255 where: bonds (distance) C4'-P energy: -56.116 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -66.397 flat angles P-C4'-P energy: -50.384 tors. eta vs tors. theta energy: -81.649 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: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -911.627061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.627061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.827061 (E_RNA) where: Base-Base interactions energy: -516.788 where: short stacking energy: -217.220 Base-Backbone interact. energy: -0.437 local terms energy: -257.602385 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -64.441 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -957.250804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.250804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.050804 (E_RNA) where: Base-Base interactions energy: -541.191 where: short stacking energy: -256.692 Base-Backbone interact. energy: -0.287 local terms energy: -273.572476 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -59.269 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -80.326 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -815.770230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.770230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.370230 (E_RNA) where: Base-Base interactions energy: -437.361 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.556 local terms energy: -237.453456 where: bonds (distance) C4'-P energy: -57.452 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -783.631393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.631393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.831393 (E_RNA) where: Base-Base interactions energy: -414.668 where: short stacking energy: -167.661 Base-Backbone interact. energy: -1.627 local terms energy: -230.535574 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -57.365 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: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -793.282406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.282406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.282406 (E_RNA) where: Base-Base interactions energy: -437.778 where: short stacking energy: -182.706 Base-Backbone interact. energy: 1.436 local terms energy: -212.940157 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -715.412178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.412178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.012178 (E_RNA) where: Base-Base interactions energy: -378.656 where: short stacking energy: -151.454 Base-Backbone interact. energy: -0.982 local terms energy: -213.373554 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. 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: -1111.661979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.661979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.661979 (E_RNA) where: Base-Base interactions energy: -661.735 where: short stacking energy: -275.642 Base-Backbone interact. energy: -0.730 local terms energy: -305.197303 where: bonds (distance) C4'-P energy: -62.419 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -83.607 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1043.463066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.463066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.463066 (E_RNA) where: Base-Base interactions energy: -596.216 where: short stacking energy: -270.353 Base-Backbone interact. energy: -0.614 local terms energy: -302.633248 where: bonds (distance) C4'-P energy: -61.636 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -63.430 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -78.805 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1016.807576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.807576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.007576 (E_RNA) where: Base-Base interactions energy: -583.060 where: short stacking energy: -262.787 Base-Backbone interact. energy: -0.252 local terms energy: -296.695712 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -47.077 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: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1001.991535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.991535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.791535 (E_RNA) where: Base-Base interactions energy: -574.539 where: short stacking energy: -235.828 Base-Backbone interact. energy: -1.394 local terms energy: -283.858383 where: bonds (distance) C4'-P energy: -58.708 bonds (distance) P-C4' energy: -56.414 flat angles C4'-P-C4' energy: -61.592 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -67.375 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -944.087146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.087146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.487146 (E_RNA) where: Base-Base interactions energy: -543.588 where: short stacking energy: -202.014 Base-Backbone interact. energy: -0.766 local terms energy: -261.132962 where: bonds (distance) C4'-P energy: -56.546 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -64.780 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -891.838797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.838797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.638797 (E_RNA) where: Base-Base interactions energy: -491.591 where: short stacking energy: -213.041 Base-Backbone interact. energy: 0.313 local terms energy: -258.360495 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -62.320 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -845.011848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.011848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.811848 (E_RNA) where: Base-Base interactions energy: -456.225 where: short stacking energy: -192.835 Base-Backbone interact. energy: 2.005 local terms energy: -248.592205 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -52.847 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -775.735880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.735880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.735880 (E_RNA) where: Base-Base interactions energy: -412.500 where: short stacking energy: -178.097 Base-Backbone interact. energy: -1.891 local terms energy: -226.344889 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -35.505 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: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -793.827811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.827811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.427811 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -178.102 Base-Backbone interact. energy: -0.696 local terms energy: -230.298982 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -678.191794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.191794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.991794 (E_RNA) where: Base-Base interactions energy: -358.142 where: short stacking energy: -154.683 Base-Backbone interact. energy: 3.962 local terms energy: -199.811041 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1133.231901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.231901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.831901 (E_RNA) where: Base-Base interactions energy: -675.718 where: short stacking energy: -297.047 Base-Backbone interact. energy: -0.404 local terms energy: -316.709916 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -66.645 flat angles P-C4'-P energy: -44.636 tors. eta vs tors. theta energy: -90.880 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1040.839257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.839257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.639257 (E_RNA) where: Base-Base interactions energy: -604.841 where: short stacking energy: -295.978 Base-Backbone interact. energy: -0.421 local terms energy: -293.377156 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -92.508 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1013.964822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.964822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.964822 (E_RNA) where: Base-Base interactions energy: -574.681 where: short stacking energy: -264.467 Base-Backbone interact. energy: 2.006 local terms energy: -297.289276 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -58.953 flat angles C4'-P-C4' energy: -64.433 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -79.482 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -983.254162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.254162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.054162 (E_RNA) where: Base-Base interactions energy: -559.757 where: short stacking energy: -246.273 Base-Backbone interact. energy: -0.955 local terms energy: -280.341808 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -43.340 tors. eta vs tors. theta energy: -71.066 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -951.203575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.203575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.803575 (E_RNA) where: Base-Base interactions energy: -560.624 where: short stacking energy: -214.648 Base-Backbone interact. energy: 2.827 local terms energy: -253.006700 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -55.676 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -851.264788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.264788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.864788 (E_RNA) where: Base-Base interactions energy: -471.529 where: short stacking energy: -203.808 Base-Backbone interact. energy: 3.289 local terms energy: -242.624782 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -53.595 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -908.352396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.352396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.152396 (E_RNA) where: Base-Base interactions energy: -514.009 where: short stacking energy: -214.677 Base-Backbone interact. energy: -1.786 local terms energy: -250.358295 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -64.562 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -795.234814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.234814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.634814 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -166.256 Base-Backbone interact. energy: -1.121 local terms energy: -234.644884 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -782.799888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.799888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.799888 (E_RNA) where: Base-Base interactions energy: -417.889 where: short stacking energy: -179.421 Base-Backbone interact. energy: -0.276 local terms energy: -220.634528 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -695.920956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.920956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.120956 (E_RNA) where: Base-Base interactions energy: -364.766 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.124 local terms energy: -203.230630 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -38.168 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: 306 Temperature: 0.900000 Total energy: -1108.618791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.618791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.418791 (E_RNA) where: Base-Base interactions energy: -649.667 where: short stacking energy: -292.750 Base-Backbone interact. energy: 0.015 local terms energy: -316.766763 where: bonds (distance) C4'-P energy: -57.245 bonds (distance) P-C4' energy: -63.681 flat angles C4'-P-C4' energy: -62.009 flat angles P-C4'-P energy: -46.021 tors. eta vs tors. theta energy: -87.810 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1047.268130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.268130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.268130 (E_RNA) where: Base-Base interactions energy: -591.375 where: short stacking energy: -272.207 Base-Backbone interact. energy: -0.373 local terms energy: -311.520758 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -53.854 flat angles C4'-P-C4' energy: -66.721 flat angles P-C4'-P energy: -49.072 tors. eta vs tors. theta energy: -88.732 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1010.056629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.056629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.056629 (E_RNA) where: Base-Base interactions energy: -565.232 where: short stacking energy: -249.484 Base-Backbone interact. energy: -0.241 local terms energy: -300.583249 where: bonds (distance) C4'-P energy: -61.635 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -47.699 tors. eta vs tors. theta energy: -78.084 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -992.367593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.367593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.767593 (E_RNA) where: Base-Base interactions energy: -566.442 where: short stacking energy: -250.345 Base-Backbone interact. energy: -1.078 local terms energy: -286.247522 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -63.227 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -42.566 tors. eta vs tors. theta energy: -73.873 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -938.570586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.570586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.570586 (E_RNA) where: Base-Base interactions energy: -534.555 where: short stacking energy: -210.578 Base-Backbone interact. energy: -0.364 local terms energy: -259.651251 where: bonds (distance) C4'-P energy: -54.409 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -64.969 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -868.128116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.128116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.928116 (E_RNA) where: Base-Base interactions energy: -483.204 where: short stacking energy: -216.793 Base-Backbone interact. energy: -1.650 local terms energy: -241.074355 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -59.096 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -887.839058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.839058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.239058 (E_RNA) where: Base-Base interactions energy: -498.591 where: short stacking energy: -240.715 Base-Backbone interact. energy: 1.591 local terms energy: -252.238967 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -58.038 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -72.587 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -801.099053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.099053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.299053 (E_RNA) where: Base-Base interactions energy: -459.858 where: short stacking energy: -178.341 Base-Backbone interact. energy: -1.016 local terms energy: -203.425576 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -774.590702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.590702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.190702 (E_RNA) where: Base-Base interactions energy: -426.196 where: short stacking energy: -180.029 Base-Backbone interact. energy: -0.308 local terms energy: -207.686411 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -695.622148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.622148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.022148 (E_RNA) where: Base-Base interactions energy: -374.342 where: short stacking energy: -156.928 Base-Backbone interact. energy: 0.180 local terms energy: -191.860257 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1096.988426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.988426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.588426 (E_RNA) where: Base-Base interactions energy: -643.481 where: short stacking energy: -275.024 Base-Backbone interact. energy: -0.342 local terms energy: -312.765264 where: bonds (distance) C4'-P energy: -56.845 bonds (distance) P-C4' energy: -61.759 flat angles C4'-P-C4' energy: -69.694 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -84.956 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1030.576124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.576124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.376124 (E_RNA) where: Base-Base interactions energy: -579.616 where: short stacking energy: -260.754 Base-Backbone interact. energy: -0.763 local terms energy: -307.997471 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -63.127 flat angles C4'-P-C4' energy: -64.024 flat angles P-C4'-P energy: -49.011 tors. eta vs tors. theta energy: -78.632 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1004.225524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.225524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.225524 (E_RNA) where: Base-Base interactions energy: -571.570 where: short stacking energy: -251.467 Base-Backbone interact. energy: 0.667 local terms energy: -289.323338 where: bonds (distance) C4'-P energy: -60.089 bonds (distance) P-C4' energy: -58.520 flat angles C4'-P-C4' energy: -58.671 flat angles P-C4'-P energy: -43.418 tors. eta vs tors. theta energy: -68.625 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1008.326248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.326248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.926248 (E_RNA) where: Base-Base interactions energy: -593.398 where: short stacking energy: -271.426 Base-Backbone interact. energy: -0.757 local terms energy: -273.771260 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -84.003 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -925.546031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.546031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.946031 (E_RNA) where: Base-Base interactions energy: -532.506 where: short stacking energy: -227.758 Base-Backbone interact. energy: -0.806 local terms energy: -253.634206 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -68.787 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -913.601483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.601483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.401483 (E_RNA) where: Base-Base interactions energy: -504.539 where: short stacking energy: -219.184 Base-Backbone interact. energy: 0.708 local terms energy: -267.570000 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -58.771 flat angles C4'-P-C4' energy: -62.989 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -64.550 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -843.813625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.813625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.613625 (E_RNA) where: Base-Base interactions energy: -458.025 where: short stacking energy: -198.383 Base-Backbone interact. energy: -0.645 local terms energy: -242.943268 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -847.947553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.947553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.747553 (E_RNA) where: Base-Base interactions energy: -455.186 where: short stacking energy: -193.641 Base-Backbone interact. energy: -0.481 local terms energy: -250.080096 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -62.231 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -56.449 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -755.367745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.367745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.967745 (E_RNA) where: Base-Base interactions energy: -411.938 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.170 local terms energy: -202.859025 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -701.965350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.965350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.165350 (E_RNA) where: Base-Base interactions energy: -367.099 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.872 local terms energy: -206.194240 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -39.161 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: 308 Temperature: 0.900000 Total energy: -1112.746173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.746173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.746173 (E_RNA) where: Base-Base interactions energy: -678.540 where: short stacking energy: -290.629 Base-Backbone interact. energy: -0.782 local terms energy: -289.424244 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -64.499 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -84.521 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1066.357052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.357052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.157052 (E_RNA) where: Base-Base interactions energy: -613.118 where: short stacking energy: -287.068 Base-Backbone interact. energy: 0.395 local terms energy: -311.434138 where: bonds (distance) C4'-P energy: -60.194 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -44.376 tors. eta vs tors. theta energy: -90.881 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1006.976683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.976683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.576683 (E_RNA) where: Base-Base interactions energy: -584.276 where: short stacking energy: -269.395 Base-Backbone interact. energy: 2.196 local terms energy: -284.496910 where: bonds (distance) C4'-P energy: -55.572 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -79.065 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -993.323186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.323186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.323186 (E_RNA) where: Base-Base interactions energy: -584.508 where: short stacking energy: -253.646 Base-Backbone interact. energy: -0.504 local terms energy: -264.311299 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -58.188 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -75.921 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -932.110204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.110204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.110204 (E_RNA) where: Base-Base interactions energy: -526.090 where: short stacking energy: -242.680 Base-Backbone interact. energy: -1.003 local terms energy: -261.017176 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -72.635 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -932.238383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.238383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.238383 (E_RNA) where: Base-Base interactions energy: -513.554 where: short stacking energy: -217.430 Base-Backbone interact. energy: -0.552 local terms energy: -274.132490 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -73.419 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -841.624990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.624990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.824990 (E_RNA) where: Base-Base interactions energy: -470.091 where: short stacking energy: -204.180 Base-Backbone interact. energy: -0.961 local terms energy: -233.772738 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -62.334 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -813.037364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.037364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.037364 (E_RNA) where: Base-Base interactions energy: -460.378 where: short stacking energy: -197.830 Base-Backbone interact. energy: -1.016 local terms energy: -216.643090 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -49.373 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: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -766.167939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.167939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.967939 (E_RNA) where: Base-Base interactions energy: -410.701 where: short stacking energy: -182.344 Base-Backbone interact. energy: -0.665 local terms energy: -212.601827 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -712.521291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.521291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.121291 (E_RNA) where: Base-Base interactions energy: -383.146 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.262 local terms energy: -197.712946 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -25.714 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: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1114.012232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.012232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.612232 (E_RNA) where: Base-Base interactions energy: -670.629 where: short stacking energy: -285.501 Base-Backbone interact. energy: 5.647 local terms energy: -308.630640 where: bonds (distance) C4'-P energy: -55.407 bonds (distance) P-C4' energy: -57.358 flat angles C4'-P-C4' energy: -68.997 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -86.823 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1058.872226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.872226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.472226 (E_RNA) where: Base-Base interactions energy: -607.319 where: short stacking energy: -278.923 Base-Backbone interact. energy: -0.453 local terms energy: -310.701198 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -68.385 flat angles P-C4'-P energy: -46.506 tors. eta vs tors. theta energy: -90.595 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1001.576510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.576510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.976510 (E_RNA) where: Base-Base interactions energy: -562.182 where: short stacking energy: -252.661 Base-Backbone interact. energy: -0.727 local terms energy: -300.067511 where: bonds (distance) C4'-P energy: -60.934 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -58.740 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -75.339 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1003.016275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.016275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.416275 (E_RNA) where: Base-Base interactions energy: -587.073 where: short stacking energy: -266.768 Base-Backbone interact. energy: -0.440 local terms energy: -276.902866 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -56.542 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -77.655 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -928.335933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.335933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.135933 (E_RNA) where: Base-Base interactions energy: -519.195 where: short stacking energy: -227.654 Base-Backbone interact. energy: -1.549 local terms energy: -265.391874 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -42.662 tors. eta vs tors. theta energy: -73.083 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -929.201189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.201189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.001189 (E_RNA) where: Base-Base interactions energy: -510.977 where: short stacking energy: -243.207 Base-Backbone interact. energy: -0.229 local terms energy: -275.795621 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -76.758 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -841.401070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.401070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.001070 (E_RNA) where: Base-Base interactions energy: -456.308 where: short stacking energy: -194.669 Base-Backbone interact. energy: -1.354 local terms energy: -243.339568 where: bonds (distance) C4'-P energy: -49.768 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -807.557036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.557036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.357036 (E_RNA) where: Base-Base interactions energy: -442.846 where: short stacking energy: -176.794 Base-Backbone interact. energy: -1.253 local terms energy: -221.258774 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -795.461537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.461537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.661537 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -169.846 Base-Backbone interact. energy: 0.570 local terms energy: -230.427748 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: -136.800 (S_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: 309 Temperature: 1.350000 Total energy: -801.337458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.337458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.937458 (E_RNA) where: Base-Base interactions energy: -436.498 where: short stacking energy: -189.258 Base-Backbone interact. energy: -1.066 local terms energy: -223.373241 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -56.007 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1102.009074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.009074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.809074 (E_RNA) where: Base-Base interactions energy: -657.088 where: short stacking energy: -283.631 Base-Backbone interact. energy: 1.316 local terms energy: -304.037158 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -61.784 flat angles C4'-P-C4' energy: -67.300 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -81.215 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1042.866568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.866568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.466568 (E_RNA) where: Base-Base interactions energy: -609.299 where: short stacking energy: -259.773 Base-Backbone interact. energy: -1.423 local terms energy: -291.745096 where: bonds (distance) C4'-P energy: -53.584 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -44.769 tors. eta vs tors. theta energy: -79.207 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1045.137819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.137819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.537819 (E_RNA) where: Base-Base interactions energy: -594.300 where: short stacking energy: -264.269 Base-Backbone interact. energy: 0.134 local terms energy: -312.371657 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -62.045 flat angles C4'-P-C4' energy: -70.325 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -85.569 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -985.341068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.341068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.341068 (E_RNA) where: Base-Base interactions energy: -568.997 where: short stacking energy: -252.727 Base-Backbone interact. energy: -0.477 local terms energy: -271.867472 where: bonds (distance) C4'-P energy: -59.326 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -74.898 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -924.300069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.300069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.500069 (E_RNA) where: Base-Base interactions energy: -536.582 where: short stacking energy: -239.741 Base-Backbone interact. energy: 0.555 local terms energy: -251.472635 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -70.622 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -907.786202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.786202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.786202 (E_RNA) where: Base-Base interactions energy: -509.194 where: short stacking energy: -209.400 Base-Backbone interact. energy: -1.108 local terms energy: -253.484208 where: bonds (distance) C4'-P energy: -51.033 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -64.841 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -875.827588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.827588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.027588 (E_RNA) where: Base-Base interactions energy: -497.473 where: short stacking energy: -214.539 Base-Backbone interact. energy: -2.496 local terms energy: -239.058708 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -757.959581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.959581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.759581 (E_RNA) where: Base-Base interactions energy: -417.156 where: short stacking energy: -179.851 Base-Backbone interact. energy: 0.556 local terms energy: -208.158696 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -809.672260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.672260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.672260 (E_RNA) where: Base-Base interactions energy: -438.706 where: short stacking energy: -174.000 Base-Backbone interact. energy: 0.689 local terms energy: -227.655307 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -62.941 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -758.470606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.470606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.670606 (E_RNA) where: Base-Base interactions energy: -410.173 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.704 local terms energy: -210.794065 where: bonds (distance) C4'-P energy: -57.668 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -35.637 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: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1107.534881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.534881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.534881 (E_RNA) where: Base-Base interactions energy: -654.062 where: short stacking energy: -275.063 Base-Backbone interact. energy: -0.440 local terms energy: -309.032203 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -60.705 flat angles C4'-P-C4' energy: -67.074 flat angles P-C4'-P energy: -49.186 tors. eta vs tors. theta energy: -79.251 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1051.691048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.691048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.691048 (E_RNA) where: Base-Base interactions energy: -600.954 where: short stacking energy: -279.269 Base-Backbone interact. energy: -0.999 local terms energy: -305.738330 where: bonds (distance) C4'-P energy: -57.523 bonds (distance) P-C4' energy: -54.742 flat angles C4'-P-C4' energy: -63.005 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -87.634 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1014.081175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.081175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.081175 (E_RNA) where: Base-Base interactions energy: -570.476 where: short stacking energy: -250.847 Base-Backbone interact. energy: -1.774 local terms energy: -297.830671 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -61.259 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -76.690 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -981.567932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.567932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.367932 (E_RNA) where: Base-Base interactions energy: -561.775 where: short stacking energy: -251.341 Base-Backbone interact. energy: 0.691 local terms energy: -278.283675 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -71.080 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -953.700595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.700595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.100595 (E_RNA) where: Base-Base interactions energy: -552.075 where: short stacking energy: -253.616 Base-Backbone interact. energy: -0.757 local terms energy: -262.268547 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -74.594 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -931.220774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.220774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.220774 (E_RNA) where: Base-Base interactions energy: -529.582 where: short stacking energy: -226.340 Base-Backbone interact. energy: -0.839 local terms energy: -256.799669 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -46.162 tors. eta vs tors. theta energy: -68.013 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -892.272938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.272938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.872938 (E_RNA) where: Base-Base interactions energy: -508.409 where: short stacking energy: -191.573 Base-Backbone interact. energy: -1.093 local terms energy: -242.371229 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -61.016 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -56.871 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -806.780898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.780898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.580898 (E_RNA) where: Base-Base interactions energy: -456.287 where: short stacking energy: -194.613 Base-Backbone interact. energy: -1.215 local terms energy: -207.078896 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -719.000652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.000652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.200652 (E_RNA) where: Base-Base interactions energy: -377.757 where: short stacking energy: -140.777 Base-Backbone interact. energy: 0.491 local terms energy: -213.934695 where: bonds (distance) C4'-P energy: -58.431 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -32.289 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: 311 Temperature: 1.350000 Total energy: -783.781887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.781887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.581887 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -187.741 Base-Backbone interact. energy: 1.424 local terms energy: -228.453750 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1111.533946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.533946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.533946 (E_RNA) where: Base-Base interactions energy: -656.632 where: short stacking energy: -277.368 Base-Backbone interact. energy: -0.672 local terms energy: -310.230188 where: bonds (distance) C4'-P energy: -59.750 bonds (distance) P-C4' energy: -61.651 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -84.863 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1036.211563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.211563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.011563 (E_RNA) where: Base-Base interactions energy: -595.719 where: short stacking energy: -276.505 Base-Backbone interact. energy: -1.075 local terms energy: -297.217215 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -58.646 flat angles C4'-P-C4' energy: -62.964 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -84.758 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1017.242405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.242405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.842405 (E_RNA) where: Base-Base interactions energy: -579.827 where: short stacking energy: -264.129 Base-Backbone interact. energy: 2.057 local terms energy: -299.072350 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -64.791 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -86.026 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -987.579572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.579572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.179572 (E_RNA) where: Base-Base interactions energy: -571.759 where: short stacking energy: -255.122 Base-Backbone interact. energy: -0.642 local terms energy: -274.779315 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -59.200 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -81.299 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -931.256553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.256553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.056553 (E_RNA) where: Base-Base interactions energy: -512.481 where: short stacking energy: -231.062 Base-Backbone interact. energy: -1.037 local terms energy: -275.538398 where: bonds (distance) C4'-P energy: -52.739 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -69.764 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -913.756471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.756471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.556471 (E_RNA) where: Base-Base interactions energy: -528.956 where: short stacking energy: -246.757 Base-Backbone interact. energy: -0.361 local terms energy: -242.239466 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -71.378 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -877.134759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.134759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.534759 (E_RNA) where: Base-Base interactions energy: -504.952 where: short stacking energy: -207.337 Base-Backbone interact. energy: 1.108 local terms energy: -234.691458 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -810.420908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.420908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.420908 (E_RNA) where: Base-Base interactions energy: -451.494 where: short stacking energy: -195.371 Base-Backbone interact. energy: -0.312 local terms energy: -214.614795 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -58.180 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -799.121155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.121155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.121155 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -178.828 Base-Backbone interact. energy: -1.650 local terms energy: -210.376601 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -689.809576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.809576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.609576 (E_RNA) where: Base-Base interactions energy: -368.714 where: short stacking energy: -141.496 Base-Backbone interact. energy: -0.925 local terms energy: -186.970525 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -25.052 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: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1109.200510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.200510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.200510 (E_RNA) where: Base-Base interactions energy: -653.447 where: short stacking energy: -281.131 Base-Backbone interact. energy: -0.733 local terms energy: -311.021400 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -61.816 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -46.114 tors. eta vs tors. theta energy: -86.118 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1035.456722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.456722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.456722 (E_RNA) where: Base-Base interactions energy: -598.878 where: short stacking energy: -279.466 Base-Backbone interact. energy: -0.092 local terms energy: -292.486292 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -62.170 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -85.277 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -993.285983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.285983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.285983 (E_RNA) where: Base-Base interactions energy: -562.712 where: short stacking energy: -244.314 Base-Backbone interact. energy: -1.000 local terms energy: -285.573910 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -75.157 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -975.306539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.306539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.306539 (E_RNA) where: Base-Base interactions energy: -549.376 where: short stacking energy: -236.930 Base-Backbone interact. energy: -0.241 local terms energy: -281.689635 where: bonds (distance) C4'-P energy: -60.617 bonds (distance) P-C4' energy: -55.794 flat angles C4'-P-C4' energy: -60.903 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -70.336 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -914.367805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.367805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.367805 (E_RNA) where: Base-Base interactions energy: -512.813 where: short stacking energy: -214.593 Base-Backbone interact. energy: 0.280 local terms energy: -257.835277 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -66.191 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -919.370465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.370465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.970465 (E_RNA) where: Base-Base interactions energy: -510.283 where: short stacking energy: -228.415 Base-Backbone interact. energy: 0.453 local terms energy: -269.140398 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -59.413 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -75.771 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -897.357477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.357477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.757477 (E_RNA) where: Base-Base interactions energy: -510.159 where: short stacking energy: -225.082 Base-Backbone interact. energy: -0.361 local terms energy: -248.237924 where: bonds (distance) C4'-P energy: -55.771 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -817.917627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.917627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.917627 (E_RNA) where: Base-Base interactions energy: -447.682 where: short stacking energy: -202.381 Base-Backbone interact. energy: -1.147 local terms energy: -225.088363 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -785.043652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.043652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.043652 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -183.835 Base-Backbone interact. energy: 1.745 local terms energy: -215.041923 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -56.546 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -728.336983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.336983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.736983 (E_RNA) where: Base-Base interactions energy: -406.249 where: short stacking energy: -178.154 Base-Backbone interact. energy: 0.091 local terms energy: -192.579621 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1088.094973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.094973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.094973 (E_RNA) where: Base-Base interactions energy: -639.882 where: short stacking energy: -262.189 Base-Backbone interact. energy: -0.263 local terms energy: -303.950172 where: bonds (distance) C4'-P energy: -56.858 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -63.716 flat angles P-C4'-P energy: -43.468 tors. eta vs tors. theta energy: -85.393 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1031.624797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.624797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.224797 (E_RNA) where: Base-Base interactions energy: -589.509 where: short stacking energy: -272.453 Base-Backbone interact. energy: -0.163 local terms energy: -301.552941 where: bonds (distance) C4'-P energy: -59.007 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -60.792 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -88.045 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1027.485364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.485364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.085364 (E_RNA) where: Base-Base interactions energy: -591.799 where: short stacking energy: -282.748 Base-Backbone interact. energy: -0.089 local terms energy: -295.196737 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -55.547 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -44.620 tors. eta vs tors. theta energy: -85.375 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -987.737481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.737481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.737481 (E_RNA) where: Base-Base interactions energy: -587.182 where: short stacking energy: -241.860 Base-Backbone interact. energy: -0.448 local terms energy: -256.107926 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -68.198 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -916.155797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.155797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.355797 (E_RNA) where: Base-Base interactions energy: -530.942 where: short stacking energy: -226.786 Base-Backbone interact. energy: 1.605 local terms energy: -250.018789 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -61.030 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: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -904.865302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.865302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.465302 (E_RNA) where: Base-Base interactions energy: -523.073 where: short stacking energy: -217.327 Base-Backbone interact. energy: 0.847 local terms energy: -242.239123 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -63.373 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -870.897494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.897494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.697494 (E_RNA) where: Base-Base interactions energy: -493.528 where: short stacking energy: -201.863 Base-Backbone interact. energy: 2.497 local terms energy: -237.666737 where: bonds (distance) C4'-P energy: -50.629 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -60.514 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -792.630498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.630498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.030498 (E_RNA) where: Base-Base interactions energy: -418.862 where: short stacking energy: -177.499 Base-Backbone interact. energy: 0.098 local terms energy: -235.265845 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -752.088211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.088211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.488211 (E_RNA) where: Base-Base interactions energy: -396.090 where: short stacking energy: -173.210 Base-Backbone interact. energy: -1.284 local terms energy: -216.113609 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -60.092 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -702.697114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.697114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.697114 (E_RNA) where: Base-Base interactions energy: -372.572 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.595 local terms energy: -194.530054 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1094.747494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.747494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.547494 (E_RNA) where: Base-Base interactions energy: -644.707 where: short stacking energy: -263.948 Base-Backbone interact. energy: -1.309 local terms energy: -306.531555 where: bonds (distance) C4'-P energy: -55.588 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -46.069 tors. eta vs tors. theta energy: -83.244 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1032.605848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.605848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.605848 (E_RNA) where: Base-Base interactions energy: -591.062 where: short stacking energy: -261.096 Base-Backbone interact. energy: -0.682 local terms energy: -296.862286 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -58.484 flat angles C4'-P-C4' energy: -65.810 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -78.047 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1003.206455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.206455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.206455 (E_RNA) where: Base-Base interactions energy: -563.739 where: short stacking energy: -247.193 Base-Backbone interact. energy: 0.070 local terms energy: -295.537440 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -66.825 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -78.204 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -988.403411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.403411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.203411 (E_RNA) where: Base-Base interactions energy: -577.956 where: short stacking energy: -230.548 Base-Backbone interact. energy: -0.299 local terms energy: -267.948491 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -71.526 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -919.500517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.500517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.100517 (E_RNA) where: Base-Base interactions energy: -524.318 where: short stacking energy: -228.723 Base-Backbone interact. energy: 1.024 local terms energy: -255.807121 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -68.847 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -883.716009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.716009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.516009 (E_RNA) where: Base-Base interactions energy: -499.314 where: short stacking energy: -217.909 Base-Backbone interact. energy: -0.829 local terms energy: -241.373304 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -60.369 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -855.309817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.309817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.109817 (E_RNA) where: Base-Base interactions energy: -468.480 where: short stacking energy: -214.879 Base-Backbone interact. energy: -0.479 local terms energy: -244.151513 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -798.860204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.860204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.060204 (E_RNA) where: Base-Base interactions energy: -444.335 where: short stacking energy: -177.889 Base-Backbone interact. energy: -1.521 local terms energy: -216.204309 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -767.581991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.581991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.181991 (E_RNA) where: Base-Base interactions energy: -420.475 where: short stacking energy: -179.875 Base-Backbone interact. energy: -0.623 local terms energy: -215.084062 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -53.192 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: -131.400 (S_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: 315 Temperature: 1.350000 Total energy: -715.974714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.974714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.574714 (E_RNA) where: Base-Base interactions energy: -381.519 where: short stacking energy: -154.166 Base-Backbone interact. energy: -1.320 local terms energy: -201.736503 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -24.965 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: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1091.213001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.213001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.013001 (E_RNA) where: Base-Base interactions energy: -630.577 where: short stacking energy: -259.496 Base-Backbone interact. energy: -0.853 local terms energy: -317.582651 where: bonds (distance) C4'-P energy: -66.450 bonds (distance) P-C4' energy: -57.467 flat angles C4'-P-C4' energy: -62.273 flat angles P-C4'-P energy: -49.656 tors. eta vs tors. theta energy: -81.736 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1031.289770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.289770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.289770 (E_RNA) where: Base-Base interactions energy: -593.524 where: short stacking energy: -268.514 Base-Backbone interact. energy: -0.229 local terms energy: -293.536862 where: bonds (distance) C4'-P energy: -57.619 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -44.539 tors. eta vs tors. theta energy: -82.475 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1015.120599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.120599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.120599 (E_RNA) where: Base-Base interactions energy: -601.874 where: short stacking energy: -261.341 Base-Backbone interact. energy: -4.174 local terms energy: -265.072167 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -74.356 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -984.968309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.968309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.968309 (E_RNA) where: Base-Base interactions energy: -574.672 where: short stacking energy: -237.801 Base-Backbone interact. energy: -0.616 local terms energy: -265.680461 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -60.089 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -67.029 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -920.228316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.228316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.828316 (E_RNA) where: Base-Base interactions energy: -511.340 where: short stacking energy: -226.251 Base-Backbone interact. energy: 0.456 local terms energy: -268.944691 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -44.355 tors. eta vs tors. theta energy: -68.845 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -899.841318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.841318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.641318 (E_RNA) where: Base-Base interactions energy: -511.465 where: short stacking energy: -217.486 Base-Backbone interact. energy: -0.560 local terms energy: -245.616366 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -848.454789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.454789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.054789 (E_RNA) where: Base-Base interactions energy: -480.656 where: short stacking energy: -212.753 Base-Backbone interact. energy: -0.204 local terms energy: -227.194478 where: bonds (distance) C4'-P energy: -54.063 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -817.307816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.307816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.107816 (E_RNA) where: Base-Base interactions energy: -459.318 where: short stacking energy: -194.847 Base-Backbone interact. energy: -1.356 local terms energy: -214.433331 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -769.194291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.194291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.394291 (E_RNA) where: Base-Base interactions energy: -432.017 where: short stacking energy: -175.133 Base-Backbone interact. energy: -1.482 local terms energy: -198.895260 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -41.963 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: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -736.784398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.784398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.184398 (E_RNA) where: Base-Base interactions energy: -403.064 where: short stacking energy: -152.597 Base-Backbone interact. energy: -0.080 local terms energy: -195.040478 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1084.677397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.677397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.477397 (E_RNA) where: Base-Base interactions energy: -638.249 where: short stacking energy: -268.214 Base-Backbone interact. energy: 0.310 local terms energy: -304.537498 where: bonds (distance) C4'-P energy: -62.536 bonds (distance) P-C4' energy: -59.834 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -44.205 tors. eta vs tors. theta energy: -77.455 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1013.752460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.752460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.352460 (E_RNA) where: Base-Base interactions energy: -598.165 where: short stacking energy: -261.843 Base-Backbone interact. energy: -0.511 local terms energy: -274.676988 where: bonds (distance) C4'-P energy: -57.114 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -60.567 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -69.843 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1030.336705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.336705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.336705 (E_RNA) where: Base-Base interactions energy: -592.134 where: short stacking energy: -267.805 Base-Backbone interact. energy: -1.093 local terms energy: -293.109062 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -60.705 flat angles C4'-P-C4' energy: -62.691 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -76.976 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -964.642257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.642257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.242257 (E_RNA) where: Base-Base interactions energy: -537.980 where: short stacking energy: -238.662 Base-Backbone interact. energy: 0.935 local terms energy: -287.197673 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -57.752 flat angles C4'-P-C4' energy: -62.592 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -74.375 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -895.071619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.071619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.871619 (E_RNA) where: Base-Base interactions energy: -486.465 where: short stacking energy: -219.005 Base-Backbone interact. energy: -1.037 local terms energy: -265.369422 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -64.226 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -903.594851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.594851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.194851 (E_RNA) where: Base-Base interactions energy: -504.591 where: short stacking energy: -216.180 Base-Backbone interact. energy: 0.127 local terms energy: -258.731055 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -60.760 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -61.978 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -864.525831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.525831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.925831 (E_RNA) where: Base-Base interactions energy: -491.258 where: short stacking energy: -191.331 Base-Backbone interact. energy: -1.241 local terms energy: -233.426627 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -824.904887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.904887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.704887 (E_RNA) where: Base-Base interactions energy: -455.512 where: short stacking energy: -201.025 Base-Backbone interact. energy: 0.088 local terms energy: -227.280172 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -60.201 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -768.135317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.135317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.935317 (E_RNA) where: Base-Base interactions energy: -401.719 where: short stacking energy: -159.417 Base-Backbone interact. energy: -0.381 local terms energy: -223.835580 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -735.962033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.962033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.762033 (E_RNA) where: Base-Base interactions energy: -387.795 where: short stacking energy: -141.385 Base-Backbone interact. energy: -1.198 local terms energy: -204.769770 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1095.568188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.568188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.568188 (E_RNA) where: Base-Base interactions energy: -649.747 where: short stacking energy: -290.301 Base-Backbone interact. energy: -1.205 local terms energy: -300.615722 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -82.585 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1038.588955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.588955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.388955 (E_RNA) where: Base-Base interactions energy: -603.592 where: short stacking energy: -266.372 Base-Backbone interact. energy: -1.297 local terms energy: -291.499974 where: bonds (distance) C4'-P energy: -56.788 bonds (distance) P-C4' energy: -57.998 flat angles C4'-P-C4' energy: -60.949 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -82.150 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1044.958239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.958239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.558239 (E_RNA) where: Base-Base interactions energy: -610.332 where: short stacking energy: -262.600 Base-Backbone interact. energy: -0.448 local terms energy: -293.778092 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -62.997 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -78.846 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -961.386052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.386052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.186052 (E_RNA) where: Base-Base interactions energy: -542.833 where: short stacking energy: -252.322 Base-Backbone interact. energy: 1.729 local terms energy: -278.082288 where: bonds (distance) C4'-P energy: -55.203 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -64.021 flat angles P-C4'-P energy: -42.170 tors. eta vs tors. theta energy: -78.658 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -919.324116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.324116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.124116 (E_RNA) where: Base-Base interactions energy: -516.300 where: short stacking energy: -233.706 Base-Backbone interact. energy: -0.679 local terms energy: -260.144914 where: bonds (distance) C4'-P energy: -54.896 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -57.715 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -69.697 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -882.401704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.401704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.401704 (E_RNA) where: Base-Base interactions energy: -491.439 where: short stacking energy: -216.142 Base-Backbone interact. energy: 2.392 local terms energy: -249.354639 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -60.062 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -57.326 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -856.327246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.327246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.127246 (E_RNA) where: Base-Base interactions energy: -476.466 where: short stacking energy: -208.010 Base-Backbone interact. energy: 0.334 local terms energy: -237.995634 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -62.376 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -814.567300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.567300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.167300 (E_RNA) where: Base-Base interactions energy: -458.994 where: short stacking energy: -190.288 Base-Backbone interact. energy: 1.216 local terms energy: -216.388474 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -783.997666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.997666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.997666 (E_RNA) where: Base-Base interactions energy: -434.275 where: short stacking energy: -179.345 Base-Backbone interact. energy: -0.820 local terms energy: -213.902446 where: bonds (distance) C4'-P energy: -52.366 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -48.626 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: 318 Temperature: 1.350000 Total energy: -765.923942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.923942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.723942 (E_RNA) where: Base-Base interactions energy: -397.041 where: short stacking energy: -159.479 Base-Backbone interact. energy: 1.347 local terms energy: -228.030525 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1096.654415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.654415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.454415 (E_RNA) where: Base-Base interactions energy: -643.818 where: short stacking energy: -273.686 Base-Backbone interact. energy: 3.395 local terms energy: -314.030832 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -58.435 flat angles C4'-P-C4' energy: -66.684 flat angles P-C4'-P energy: -46.967 tors. eta vs tors. theta energy: -86.527 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1029.474209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.474209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.474209 (E_RNA) where: Base-Base interactions energy: -586.528 where: short stacking energy: -260.210 Base-Backbone interact. energy: -2.402 local terms energy: -305.543971 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -68.432 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -79.647 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: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1021.386738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.386738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.186738 (E_RNA) where: Base-Base interactions energy: -577.049 where: short stacking energy: -255.851 Base-Backbone interact. energy: -0.906 local terms energy: -301.231679 where: bonds (distance) C4'-P energy: -60.537 bonds (distance) P-C4' energy: -58.148 flat angles C4'-P-C4' energy: -60.823 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -79.798 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -989.024943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.024943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.424943 (E_RNA) where: Base-Base interactions energy: -581.568 where: short stacking energy: -257.633 Base-Backbone interact. energy: -0.366 local terms energy: -268.490611 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -64.033 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -80.703 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -923.809648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.809648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.809648 (E_RNA) where: Base-Base interactions energy: -497.973 where: short stacking energy: -229.144 Base-Backbone interact. energy: -0.985 local terms energy: -280.851137 where: bonds (distance) C4'-P energy: -59.900 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -59.442 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -877.798332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.798332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.598332 (E_RNA) where: Base-Base interactions energy: -493.309 where: short stacking energy: -208.457 Base-Backbone interact. energy: 0.285 local terms energy: -242.574211 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -63.518 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -842.577898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.577898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.377898 (E_RNA) where: Base-Base interactions energy: -460.326 where: short stacking energy: -188.983 Base-Backbone interact. energy: 2.705 local terms energy: -242.756552 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -59.307 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -806.613198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.613198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.813198 (E_RNA) where: Base-Base interactions energy: -443.559 where: short stacking energy: -195.501 Base-Backbone interact. energy: -0.218 local terms energy: -226.035422 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -52.369 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: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -791.434385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.434385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.834385 (E_RNA) where: Base-Base interactions energy: -446.453 where: short stacking energy: -177.358 Base-Backbone interact. energy: -0.931 local terms energy: -205.450106 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -754.181929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.181929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.181929 (E_RNA) where: Base-Base interactions energy: -448.280 where: short stacking energy: -165.216 Base-Backbone interact. energy: 3.416 local terms energy: -165.317770 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1097.150543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.150543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.950543 (E_RNA) where: Base-Base interactions energy: -642.029 where: short stacking energy: -269.811 Base-Backbone interact. energy: 0.710 local terms energy: -313.631115 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -68.807 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -82.260 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1039.360366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.360366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.360366 (E_RNA) where: Base-Base interactions energy: -588.768 where: short stacking energy: -276.134 Base-Backbone interact. energy: -0.211 local terms energy: -306.381245 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -67.567 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -89.944 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1026.209357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.209357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.209357 (E_RNA) where: Base-Base interactions energy: -601.699 where: short stacking energy: -259.628 Base-Backbone interact. energy: 4.000 local terms energy: -284.509887 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -76.974 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -999.452696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.452696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.052696 (E_RNA) where: Base-Base interactions energy: -588.910 where: short stacking energy: -259.771 Base-Backbone interact. energy: -1.602 local terms energy: -268.540336 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -69.842 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -925.691601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.691601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.491601 (E_RNA) where: Base-Base interactions energy: -512.334 where: short stacking energy: -234.670 Base-Backbone interact. energy: -0.328 local terms energy: -270.829363 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -60.616 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -68.172 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -874.648995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.648995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.248995 (E_RNA) where: Base-Base interactions energy: -478.968 where: short stacking energy: -207.942 Base-Backbone interact. energy: -0.741 local terms energy: -254.540004 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -59.737 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -845.501781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.501781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.301781 (E_RNA) where: Base-Base interactions energy: -452.481 where: short stacking energy: -187.084 Base-Backbone interact. energy: -0.525 local terms energy: -250.295666 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -57.859 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -54.703 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -810.712786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.712786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.312786 (E_RNA) where: Base-Base interactions energy: -447.977 where: short stacking energy: -185.581 Base-Backbone interact. energy: -1.030 local terms energy: -221.305696 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -810.427554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.427554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.427554 (E_RNA) where: Base-Base interactions energy: -462.594 where: short stacking energy: -189.120 Base-Backbone interact. energy: -0.697 local terms energy: -203.136090 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -745.699682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.699682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.099682 (E_RNA) where: Base-Base interactions energy: -390.366 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.740 local terms energy: -215.993829 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1108.946724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.946724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.946724 (E_RNA) where: Base-Base interactions energy: -667.594 where: short stacking energy: -277.552 Base-Backbone interact. energy: -0.730 local terms energy: -296.622667 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -59.880 flat angles P-C4'-P energy: -46.102 tors. eta vs tors. theta energy: -86.077 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1060.206356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.206356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.006356 (E_RNA) where: Base-Base interactions energy: -609.096 where: short stacking energy: -273.032 Base-Backbone interact. energy: -0.579 local terms energy: -308.331463 where: bonds (distance) C4'-P energy: -62.333 bonds (distance) P-C4' energy: -63.842 flat angles C4'-P-C4' energy: -61.980 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -82.950 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1036.405564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.405564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.205564 (E_RNA) where: Base-Base interactions energy: -591.201 where: short stacking energy: -267.164 Base-Backbone interact. energy: -0.208 local terms energy: -302.796513 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -57.865 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -86.985 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -944.284165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.284165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.284165 (E_RNA) where: Base-Base interactions energy: -533.456 where: short stacking energy: -245.040 Base-Backbone interact. energy: -0.718 local terms energy: -266.110586 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -73.604 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -945.973243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.973243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.973243 (E_RNA) where: Base-Base interactions energy: -543.859 where: short stacking energy: -247.008 Base-Backbone interact. energy: -1.665 local terms energy: -256.449697 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -63.046 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -63.847 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -875.106918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.106918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.306918 (E_RNA) where: Base-Base interactions energy: -497.498 where: short stacking energy: -219.023 Base-Backbone interact. energy: -0.304 local terms energy: -240.505009 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -60.676 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: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -837.376273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.376273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.976273 (E_RNA) where: Base-Base interactions energy: -475.103 where: short stacking energy: -208.133 Base-Backbone interact. energy: 0.465 local terms energy: -222.338006 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -53.798 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -799.959128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.959128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.959128 (E_RNA) where: Base-Base interactions energy: -443.737 where: short stacking energy: -174.957 Base-Backbone interact. energy: 2.497 local terms energy: -214.718587 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -824.221721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.221721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.221721 (E_RNA) where: Base-Base interactions energy: -455.412 where: short stacking energy: -191.834 Base-Backbone interact. energy: -0.850 local terms energy: -223.959915 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -45.381 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -764.051608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.051608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.851608 (E_RNA) where: Base-Base interactions energy: -414.514 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.921 local terms energy: -206.416543 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1100.096750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.096750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.096750 (E_RNA) where: Base-Base interactions energy: -651.078 where: short stacking energy: -287.663 Base-Backbone interact. energy: -0.356 local terms energy: -304.663605 where: bonds (distance) C4'-P energy: -57.245 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -66.439 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -84.567 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1061.987907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.987907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.787907 (E_RNA) where: Base-Base interactions energy: -622.338 where: short stacking energy: -266.455 Base-Backbone interact. energy: -2.406 local terms energy: -295.043602 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -58.452 flat angles C4'-P-C4' energy: -64.844 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -81.117 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1000.970234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.970234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.970234 (E_RNA) where: Base-Base interactions energy: -566.812 where: short stacking energy: -250.758 Base-Backbone interact. energy: -0.703 local terms energy: -289.455381 where: bonds (distance) C4'-P energy: -56.484 bonds (distance) P-C4' energy: -57.993 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -82.141 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -945.040666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.040666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.640666 (E_RNA) where: Base-Base interactions energy: -540.524 where: short stacking energy: -236.790 Base-Backbone interact. energy: -1.385 local terms energy: -262.731616 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -72.547 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -947.663497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.663497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.063497 (E_RNA) where: Base-Base interactions energy: -543.946 where: short stacking energy: -237.329 Base-Backbone interact. energy: -0.248 local terms energy: -264.869727 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -68.960 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -892.792330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.792330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.192330 (E_RNA) where: Base-Base interactions energy: -504.327 where: short stacking energy: -227.983 Base-Backbone interact. energy: -0.298 local terms energy: -249.567896 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -69.857 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -835.104168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.104168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.104168 (E_RNA) where: Base-Base interactions energy: -467.485 where: short stacking energy: -190.200 Base-Backbone interact. energy: -0.762 local terms energy: -222.857883 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -799.838700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.838700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.438700 (E_RNA) where: Base-Base interactions energy: -433.611 where: short stacking energy: -182.487 Base-Backbone interact. energy: -0.539 local terms energy: -225.288677 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -54.396 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -803.265016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.265016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.665016 (E_RNA) where: Base-Base interactions energy: -427.506 where: short stacking energy: -174.102 Base-Backbone interact. energy: -0.551 local terms energy: -236.607281 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -56.592 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -755.186447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.186447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.786447 (E_RNA) where: Base-Base interactions energy: -403.535 where: short stacking energy: -166.204 Base-Backbone interact. energy: -1.177 local terms energy: -210.074225 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1097.933157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.933157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.733157 (E_RNA) where: Base-Base interactions energy: -648.974 where: short stacking energy: -270.300 Base-Backbone interact. energy: -0.066 local terms energy: -306.693485 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -65.547 flat angles C4'-P-C4' energy: -60.790 flat angles P-C4'-P energy: -46.492 tors. eta vs tors. theta energy: -81.909 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1067.453836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.453836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.453836 (E_RNA) where: Base-Base interactions energy: -626.101 where: short stacking energy: -258.781 Base-Backbone interact. energy: -1.317 local terms energy: -296.035508 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -63.065 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -81.886 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -998.449409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.449409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.849409 (E_RNA) where: Base-Base interactions energy: -567.225 where: short stacking energy: -265.244 Base-Backbone interact. energy: -0.183 local terms energy: -292.441114 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -59.714 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -79.355 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -961.496474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.496474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.096474 (E_RNA) where: Base-Base interactions energy: -527.184 where: short stacking energy: -236.167 Base-Backbone interact. energy: -0.170 local terms energy: -293.742807 where: bonds (distance) C4'-P energy: -56.747 bonds (distance) P-C4' energy: -58.315 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -46.976 tors. eta vs tors. theta energy: -75.000 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -892.428508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.428508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.028508 (E_RNA) where: Base-Base interactions energy: -501.013 where: short stacking energy: -219.871 Base-Backbone interact. energy: -0.667 local terms energy: -250.348756 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -62.409 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -932.947603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.947603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.947603 (E_RNA) where: Base-Base interactions energy: -529.253 where: short stacking energy: -224.127 Base-Backbone interact. energy: 0.416 local terms energy: -260.110679 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -56.762 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -44.698 tors. eta vs tors. theta energy: -60.163 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -846.677948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.677948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.477948 (E_RNA) where: Base-Base interactions energy: -469.019 where: short stacking energy: -195.435 Base-Backbone interact. energy: 2.037 local terms energy: -237.495610 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -814.920115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.920115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.920115 (E_RNA) where: Base-Base interactions energy: -460.106 where: short stacking energy: -185.310 Base-Backbone interact. energy: -0.831 local terms energy: -209.982465 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -787.399487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.399487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.199487 (E_RNA) where: Base-Base interactions energy: -428.810 where: short stacking energy: -178.798 Base-Backbone interact. energy: 4.582 local terms energy: -220.971490 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -722.046038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.046038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.846038 (E_RNA) where: Base-Base interactions energy: -384.031 where: short stacking energy: -161.868 Base-Backbone interact. energy: 2.598 local terms energy: -207.413883 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -35.835 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: 324 Temperature: 0.900000 Total energy: -1095.290360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.290360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.890360 (E_RNA) where: Base-Base interactions energy: -652.446 where: short stacking energy: -281.437 Base-Backbone interact. energy: -0.371 local terms energy: -302.072668 where: bonds (distance) C4'-P energy: -58.933 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -48.832 tors. eta vs tors. theta energy: -80.252 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1049.430688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.430688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.430688 (E_RNA) where: Base-Base interactions energy: -614.116 where: short stacking energy: -267.669 Base-Backbone interact. energy: -1.221 local terms energy: -290.094588 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -63.502 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -85.894 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -957.049322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.049322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.049322 (E_RNA) where: Base-Base interactions energy: -542.973 where: short stacking energy: -236.830 Base-Backbone interact. energy: 0.241 local terms energy: -270.317830 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -59.893 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -65.169 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -926.712820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.712820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.712820 (E_RNA) where: Base-Base interactions energy: -514.144 where: short stacking energy: -222.002 Base-Backbone interact. energy: -1.126 local terms energy: -267.442053 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -60.170 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -62.749 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -964.959953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.959953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.959953 (E_RNA) where: Base-Base interactions energy: -539.524 where: short stacking energy: -221.881 Base-Backbone interact. energy: -0.387 local terms energy: -281.049079 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -65.823 flat angles C4'-P-C4' energy: -65.573 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -68.794 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -876.819870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.819870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.219870 (E_RNA) where: Base-Base interactions energy: -479.318 where: short stacking energy: -201.612 Base-Backbone interact. energy: -0.865 local terms energy: -258.036602 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -41.834 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -819.920402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.920402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.720402 (E_RNA) where: Base-Base interactions energy: -444.360 where: short stacking energy: -197.785 Base-Backbone interact. energy: -0.966 local terms energy: -232.394416 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -57.236 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -792.275971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.275971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.875971 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -181.221 Base-Backbone interact. energy: -1.330 local terms energy: -214.572029 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -789.533497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.533497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.133497 (E_RNA) where: Base-Base interactions energy: -470.809 where: short stacking energy: -193.427 Base-Backbone interact. energy: 0.732 local terms energy: -179.056287 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -749.224687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.224687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.224687 (E_RNA) where: Base-Base interactions energy: -408.357 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.315 local terms energy: -196.553453 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1080.545408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.545408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.345408 (E_RNA) where: Base-Base interactions energy: -647.916 where: short stacking energy: -258.979 Base-Backbone interact. energy: -0.337 local terms energy: -290.092121 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -61.692 flat angles P-C4'-P energy: -48.235 tors. eta vs tors. theta energy: -79.313 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1054.663186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.663186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.463186 (E_RNA) where: Base-Base interactions energy: -624.097 where: short stacking energy: -269.341 Base-Backbone interact. energy: -0.920 local terms energy: -287.446181 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -64.140 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -83.880 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -982.007021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.007021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.007021 (E_RNA) where: Base-Base interactions energy: -551.715 where: short stacking energy: -252.421 Base-Backbone interact. energy: 0.265 local terms energy: -286.556413 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -61.457 flat angles P-C4'-P energy: -49.392 tors. eta vs tors. theta energy: -76.413 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1001.560965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.560965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.360965 (E_RNA) where: Base-Base interactions energy: -571.485 where: short stacking energy: -258.091 Base-Backbone interact. energy: 0.226 local terms energy: -288.102532 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -65.270 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -76.838 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -934.683635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.683635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.683635 (E_RNA) where: Base-Base interactions energy: -517.502 where: short stacking energy: -240.087 Base-Backbone interact. energy: -0.270 local terms energy: -272.910989 where: bonds (distance) C4'-P energy: -63.379 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -56.546 flat angles P-C4'-P energy: -44.895 tors. eta vs tors. theta energy: -64.785 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -892.906366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.906366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.706366 (E_RNA) where: Base-Base interactions energy: -509.345 where: short stacking energy: -198.581 Base-Backbone interact. energy: -0.121 local terms energy: -241.240479 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -881.253338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.253338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.053338 (E_RNA) where: Base-Base interactions energy: -475.096 where: short stacking energy: -208.778 Base-Backbone interact. energy: 0.231 local terms energy: -264.188040 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -61.306 flat angles P-C4'-P energy: -48.560 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -823.883479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.883479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.283479 (E_RNA) where: Base-Base interactions energy: -448.012 where: short stacking energy: -192.628 Base-Backbone interact. energy: -0.029 local terms energy: -237.243016 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -58.226 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -788.023454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.023454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.423454 (E_RNA) where: Base-Base interactions energy: -422.777 where: short stacking energy: -180.716 Base-Backbone interact. energy: 2.561 local terms energy: -238.207347 where: bonds (distance) C4'-P energy: -52.656 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: -129.600 (S_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: 325 Temperature: 1.350000 Total energy: -729.518037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.518037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.718037 (E_RNA) where: Base-Base interactions energy: -386.918 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.852 local terms energy: -213.947715 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1103.077311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.077311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.877311 (E_RNA) where: Base-Base interactions energy: -652.913 where: short stacking energy: -284.008 Base-Backbone interact. energy: -0.638 local terms energy: -307.325540 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -65.328 flat angles P-C4'-P energy: -51.529 tors. eta vs tors. theta energy: -87.277 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1027.333565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.333565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.333565 (E_RNA) where: Base-Base interactions energy: -595.973 where: short stacking energy: -238.690 Base-Backbone interact. energy: -1.031 local terms energy: -286.329665 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -62.656 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -78.239 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -995.559235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.559235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.559235 (E_RNA) where: Base-Base interactions energy: -573.604 where: short stacking energy: -244.547 Base-Backbone interact. energy: -0.622 local terms energy: -277.332679 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -86.862 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -983.539301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.539301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.339301 (E_RNA) where: Base-Base interactions energy: -557.705 where: short stacking energy: -218.524 Base-Backbone interact. energy: -0.580 local terms energy: -283.054382 where: bonds (distance) C4'-P energy: -66.627 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -62.227 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -61.851 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -914.874916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.874916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.474916 (E_RNA) where: Base-Base interactions energy: -513.497 where: short stacking energy: -221.944 Base-Backbone interact. energy: -1.430 local terms energy: -259.547877 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -66.044 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -901.440821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.440821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.240821 (E_RNA) where: Base-Base interactions energy: -507.701 where: short stacking energy: -231.031 Base-Backbone interact. energy: 3.140 local terms energy: -254.680059 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -62.613 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -65.680 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -849.810339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.810339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.610339 (E_RNA) where: Base-Base interactions energy: -461.286 where: short stacking energy: -214.214 Base-Backbone interact. energy: 0.218 local terms energy: -246.542465 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -59.487 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -816.115226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.115226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.915226 (E_RNA) where: Base-Base interactions energy: -431.376 where: short stacking energy: -180.837 Base-Backbone interact. energy: 0.068 local terms energy: -242.607277 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -61.756 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -759.994286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.994286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.994286 (E_RNA) where: Base-Base interactions energy: -397.878 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.280 local terms energy: -217.835960 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -726.416206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.416206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.616206 (E_RNA) where: Base-Base interactions energy: -395.682 where: short stacking energy: -154.723 Base-Backbone interact. energy: 0.063 local terms energy: -193.997261 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1098.079591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.079591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.879591 (E_RNA) where: Base-Base interactions energy: -654.675 where: short stacking energy: -287.976 Base-Backbone interact. energy: -0.414 local terms energy: -300.791152 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -59.659 flat angles C4'-P-C4' energy: -59.259 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -86.404 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1032.920409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.920409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.920409 (E_RNA) where: Base-Base interactions energy: -589.782 where: short stacking energy: -280.076 Base-Backbone interact. energy: -0.058 local terms energy: -299.080204 where: bonds (distance) C4'-P energy: -57.849 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -58.177 flat angles P-C4'-P energy: -42.660 tors. eta vs tors. theta energy: -86.765 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1014.198995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.198995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.998995 (E_RNA) where: Base-Base interactions energy: -579.895 where: short stacking energy: -248.378 Base-Backbone interact. energy: -0.853 local terms energy: -291.251227 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -60.302 flat angles C4'-P-C4' energy: -66.207 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -75.249 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1003.446321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.446321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.246321 (E_RNA) where: Base-Base interactions energy: -564.018 where: short stacking energy: -246.402 Base-Backbone interact. energy: -0.621 local terms energy: -296.607045 where: bonds (distance) C4'-P energy: -58.650 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -73.762 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -946.948918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.948918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.948918 (E_RNA) where: Base-Base interactions energy: -528.799 where: short stacking energy: -233.115 Base-Backbone interact. energy: -0.354 local terms energy: -273.796089 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -45.963 tors. eta vs tors. theta energy: -69.996 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -918.204657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.204657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.004657 (E_RNA) where: Base-Base interactions energy: -522.075 where: short stacking energy: -225.277 Base-Backbone interact. energy: -0.101 local terms energy: -253.828748 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -75.930 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -860.209303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.209303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.209303 (E_RNA) where: Base-Base interactions energy: -473.683 where: short stacking energy: -177.607 Base-Backbone interact. energy: 0.643 local terms energy: -243.169320 where: bonds (distance) C4'-P energy: -51.985 bonds (distance) P-C4' energy: -59.052 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -803.095697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.095697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.895697 (E_RNA) where: Base-Base interactions energy: -441.464 where: short stacking energy: -191.473 Base-Backbone interact. energy: -0.300 local terms energy: -219.132535 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -785.890396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.890396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.690396 (E_RNA) where: Base-Base interactions energy: -416.103 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.366 local terms energy: -227.220831 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -715.523594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.523594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.123594 (E_RNA) where: Base-Base interactions energy: -382.820 where: short stacking energy: -172.615 Base-Backbone interact. energy: -0.962 local terms energy: -209.341824 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -58.243 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1113.337745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.337745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.337745 (E_RNA) where: Base-Base interactions energy: -657.829 where: short stacking energy: -299.397 Base-Backbone interact. energy: -0.235 local terms energy: -311.273193 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -67.452 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -90.040 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1041.693508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.693508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.493508 (E_RNA) where: Base-Base interactions energy: -601.914 where: short stacking energy: -288.889 Base-Backbone interact. energy: -0.784 local terms energy: -296.795731 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -67.020 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -87.259 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1024.016904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.016904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.016904 (E_RNA) where: Base-Base interactions energy: -587.816 where: short stacking energy: -277.885 Base-Backbone interact. energy: -0.740 local terms energy: -291.460732 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -47.512 tors. eta vs tors. theta energy: -83.573 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1020.468191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.468191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.668191 (E_RNA) where: Base-Base interactions energy: -579.681 where: short stacking energy: -265.704 Base-Backbone interact. energy: -0.231 local terms energy: -303.756208 where: bonds (distance) C4'-P energy: -55.105 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -68.170 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -84.968 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -959.351050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.351050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.351050 (E_RNA) where: Base-Base interactions energy: -548.396 where: short stacking energy: -227.593 Base-Backbone interact. energy: -0.355 local terms energy: -266.600592 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -57.642 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -61.303 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -927.876717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.876717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.476717 (E_RNA) where: Base-Base interactions energy: -510.046 where: short stacking energy: -238.640 Base-Backbone interact. energy: -0.481 local terms energy: -276.949771 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -75.150 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -824.443033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.443033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.843033 (E_RNA) where: Base-Base interactions energy: -453.437 where: short stacking energy: -194.699 Base-Backbone interact. energy: -0.839 local terms energy: -231.567766 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -802.962312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.962312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.962312 (E_RNA) where: Base-Base interactions energy: -442.823 where: short stacking energy: -180.253 Base-Backbone interact. energy: 1.245 local terms energy: -217.383797 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -780.157430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.157430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.357430 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -190.011 Base-Backbone interact. energy: -0.892 local terms energy: -221.757148 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -50.112 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: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -707.542684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.542684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.342684 (E_RNA) where: Base-Base interactions energy: -384.638 where: short stacking energy: -148.442 Base-Backbone interact. energy: 0.716 local terms energy: -199.420877 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -24.258 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: 329 Temperature: 0.900000 Total energy: -1111.979641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.979641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.979641 (E_RNA) where: Base-Base interactions energy: -645.411 where: short stacking energy: -294.707 Base-Backbone interact. energy: 0.042 local terms energy: -322.610704 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -65.302 flat angles P-C4'-P energy: -48.105 tors. eta vs tors. theta energy: -94.233 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1052.285959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.285959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.885959 (E_RNA) where: Base-Base interactions energy: -603.206 where: short stacking energy: -288.078 Base-Backbone interact. energy: -1.234 local terms energy: -307.446303 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -66.344 flat angles C4'-P-C4' energy: -59.247 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -96.919 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1002.204144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.204144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.204144 (E_RNA) where: Base-Base interactions energy: -566.249 where: short stacking energy: -243.107 Base-Backbone interact. energy: -1.062 local terms energy: -290.893117 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -60.947 flat angles C4'-P-C4' energy: -65.186 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -68.773 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -969.471865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.471865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.471865 (E_RNA) where: Base-Base interactions energy: -556.006 where: short stacking energy: -247.825 Base-Backbone interact. energy: -0.806 local terms energy: -268.659131 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -78.633 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -969.065124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.065124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.465124 (E_RNA) where: Base-Base interactions energy: -559.964 where: short stacking energy: -234.518 Base-Backbone interact. energy: 1.319 local terms energy: -271.820387 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -43.866 tors. eta vs tors. theta energy: -75.989 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -920.107390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.107390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.107390 (E_RNA) where: Base-Base interactions energy: -507.825 where: short stacking energy: -234.851 Base-Backbone interact. energy: -0.049 local terms energy: -268.233459 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -62.333 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -74.216 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -844.585283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.585283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.385283 (E_RNA) where: Base-Base interactions energy: -465.953 where: short stacking energy: -199.791 Base-Backbone interact. energy: -0.432 local terms energy: -236.000894 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -55.632 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -812.672423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.672423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.272423 (E_RNA) where: Base-Base interactions energy: -443.364 where: short stacking energy: -181.588 Base-Backbone interact. energy: 1.529 local terms energy: -230.437595 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -744.195134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.195134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.995134 (E_RNA) where: Base-Base interactions energy: -414.534 where: short stacking energy: -177.558 Base-Backbone interact. energy: 2.133 local terms energy: -198.594153 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -738.601608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.601608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.001608 (E_RNA) where: Base-Base interactions energy: -406.400 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.655 local terms energy: -192.945726 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1110.567118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.567118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.567118 (E_RNA) where: Base-Base interactions energy: -645.513 where: short stacking energy: -294.735 Base-Backbone interact. energy: 0.037 local terms energy: -321.090600 where: bonds (distance) C4'-P energy: -55.578 bonds (distance) P-C4' energy: -60.865 flat angles C4'-P-C4' energy: -68.009 flat angles P-C4'-P energy: -44.053 tors. eta vs tors. theta energy: -92.587 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1043.007109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.007109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.607109 (E_RNA) where: Base-Base interactions energy: -602.692 where: short stacking energy: -276.317 Base-Backbone interact. energy: 2.558 local terms energy: -302.472941 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -62.634 flat angles P-C4'-P energy: -43.974 tors. eta vs tors. theta energy: -87.557 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1030.819963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.819963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.019963 (E_RNA) where: Base-Base interactions energy: -584.272 where: short stacking energy: -280.092 Base-Backbone interact. energy: -0.440 local terms energy: -309.307372 where: bonds (distance) C4'-P energy: -60.512 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -67.084 flat angles P-C4'-P energy: -47.921 tors. eta vs tors. theta energy: -79.792 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: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -979.051221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.051221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.851221 (E_RNA) where: Base-Base interactions energy: -548.250 where: short stacking energy: -248.363 Base-Backbone interact. energy: 0.649 local terms energy: -289.250469 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -62.740 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -77.856 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -963.058388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.058388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.858388 (E_RNA) where: Base-Base interactions energy: -550.141 where: short stacking energy: -253.265 Base-Backbone interact. energy: 1.066 local terms energy: -271.783488 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -60.792 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -76.019 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -913.315390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.315390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.915390 (E_RNA) where: Base-Base interactions energy: -528.427 where: short stacking energy: -217.116 Base-Backbone interact. energy: 0.119 local terms energy: -244.606772 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -65.077 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -858.503454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.503454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.903454 (E_RNA) where: Base-Base interactions energy: -487.005 where: short stacking energy: -215.304 Base-Backbone interact. energy: 1.063 local terms energy: -233.961365 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -797.867603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.867603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.467603 (E_RNA) where: Base-Base interactions energy: -448.595 where: short stacking energy: -178.138 Base-Backbone interact. energy: 1.260 local terms energy: -210.133085 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -757.795534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.795534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.595534 (E_RNA) where: Base-Base interactions energy: -394.288 where: short stacking energy: -152.728 Base-Backbone interact. energy: -1.091 local terms energy: -220.216649 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -750.598759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.598759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.998759 (E_RNA) where: Base-Base interactions energy: -395.429 where: short stacking energy: -154.802 Base-Backbone interact. energy: -1.204 local terms energy: -215.366033 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1118.593256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.593256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.593256 (E_RNA) where: Base-Base interactions energy: -661.344 where: short stacking energy: -294.915 Base-Backbone interact. energy: 2.007 local terms energy: -315.255498 where: bonds (distance) C4'-P energy: -64.936 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -88.797 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1066.155002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.155002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.955002 (E_RNA) where: Base-Base interactions energy: -609.366 where: short stacking energy: -281.265 Base-Backbone interact. energy: -0.383 local terms energy: -314.206418 where: bonds (distance) C4'-P energy: -60.445 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -67.591 flat angles P-C4'-P energy: -50.559 tors. eta vs tors. theta energy: -86.735 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1043.188024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.188024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.988024 (E_RNA) where: Base-Base interactions energy: -600.195 where: short stacking energy: -280.148 Base-Backbone interact. energy: -0.412 local terms energy: -300.380897 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -62.337 flat angles C4'-P-C4' energy: -61.406 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -91.198 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -996.047418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.047418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.847418 (E_RNA) where: Base-Base interactions energy: -563.832 where: short stacking energy: -245.916 Base-Backbone interact. energy: -0.424 local terms energy: -289.591401 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -82.903 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -961.118522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.118522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.718522 (E_RNA) where: Base-Base interactions energy: -529.560 where: short stacking energy: -222.433 Base-Backbone interact. energy: -1.336 local terms energy: -289.823268 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -61.060 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -79.024 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -857.171535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.171535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.771535 (E_RNA) where: Base-Base interactions energy: -465.029 where: short stacking energy: -198.414 Base-Backbone interact. energy: -1.323 local terms energy: -250.419761 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -61.043 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -945.834054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.834054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.034054 (E_RNA) where: Base-Base interactions energy: -551.194 where: short stacking energy: -241.827 Base-Backbone interact. energy: -0.246 local terms energy: -257.593967 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -57.650 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -78.878 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: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -813.804745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.804745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.804745 (E_RNA) where: Base-Base interactions energy: -460.032 where: short stacking energy: -190.979 Base-Backbone interact. energy: -0.565 local terms energy: -209.207907 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -57.118 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -790.971039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.971039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.971039 (E_RNA) where: Base-Base interactions energy: -459.242 where: short stacking energy: -189.458 Base-Backbone interact. energy: 3.406 local terms energy: -191.134912 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -737.886849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.886849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.286849 (E_RNA) where: Base-Base interactions energy: -377.309 where: short stacking energy: -155.651 Base-Backbone interact. energy: -0.452 local terms energy: -221.524917 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1075.004292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.004292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.004292 (E_RNA) where: Base-Base interactions energy: -643.562 where: short stacking energy: -273.882 Base-Backbone interact. energy: 1.193 local terms energy: -288.634753 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -65.446 flat angles P-C4'-P energy: -43.634 tors. eta vs tors. theta energy: -85.323 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1080.969490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.969490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.969490 (E_RNA) where: Base-Base interactions energy: -642.671 where: short stacking energy: -276.021 Base-Backbone interact. energy: -0.436 local terms energy: -293.862252 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -84.965 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1038.180871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.180871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.180871 (E_RNA) where: Base-Base interactions energy: -600.369 where: short stacking energy: -284.985 Base-Backbone interact. energy: 0.280 local terms energy: -294.092603 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -54.351 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -94.360 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -996.582233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.582233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.382233 (E_RNA) where: Base-Base interactions energy: -575.703 where: short stacking energy: -259.604 Base-Backbone interact. energy: -0.376 local terms energy: -278.303214 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -85.031 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -972.171895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.171895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.171895 (E_RNA) where: Base-Base interactions energy: -542.255 where: short stacking energy: -240.297 Base-Backbone interact. energy: -0.281 local terms energy: -285.636741 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -60.943 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -81.538 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -854.970500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.970500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.970500 (E_RNA) where: Base-Base interactions energy: -466.358 where: short stacking energy: -196.728 Base-Backbone interact. energy: -1.535 local terms energy: -243.076808 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -54.126 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -863.038594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.038594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.038594 (E_RNA) where: Base-Base interactions energy: -470.341 where: short stacking energy: -216.631 Base-Backbone interact. energy: -1.175 local terms energy: -247.522856 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -59.016 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -884.205099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.205099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.405099 (E_RNA) where: Base-Base interactions energy: -519.421 where: short stacking energy: -223.053 Base-Backbone interact. energy: 3.573 local terms energy: -231.557465 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -65.847 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -779.208784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.208784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.408784 (E_RNA) where: Base-Base interactions energy: -441.715 where: short stacking energy: -179.498 Base-Backbone interact. energy: -0.932 local terms energy: -199.762100 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -739.264606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.264606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.064606 (E_RNA) where: Base-Base interactions energy: -399.825 where: short stacking energy: -151.347 Base-Backbone interact. energy: -1.043 local terms energy: -196.197197 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1074.029752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.029752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.029752 (E_RNA) where: Base-Base interactions energy: -617.560 where: short stacking energy: -296.431 Base-Backbone interact. energy: -0.945 local terms energy: -311.524625 where: bonds (distance) C4'-P energy: -58.741 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -58.997 flat angles P-C4'-P energy: -47.283 tors. eta vs tors. theta energy: -94.538 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1054.736884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.736884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.536884 (E_RNA) where: Base-Base interactions energy: -622.664 where: short stacking energy: -273.752 Base-Backbone interact. energy: -0.857 local terms energy: -289.015908 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -67.176 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -76.268 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1017.295352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.295352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.295352 (E_RNA) where: Base-Base interactions energy: -587.413 where: short stacking energy: -265.086 Base-Backbone interact. energy: -0.215 local terms energy: -285.666906 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -61.648 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -76.620 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -988.562261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.562261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.362261 (E_RNA) where: Base-Base interactions energy: -569.535 where: short stacking energy: -253.330 Base-Backbone interact. energy: -0.402 local terms energy: -276.425920 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -78.242 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -979.090094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.090094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.890094 (E_RNA) where: Base-Base interactions energy: -557.996 where: short stacking energy: -248.800 Base-Backbone interact. energy: -0.783 local terms energy: -278.111998 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -54.787 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -75.253 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -848.633286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.633286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.433286 (E_RNA) where: Base-Base interactions energy: -475.451 where: short stacking energy: -210.420 Base-Backbone interact. energy: -0.501 local terms energy: -230.481064 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -54.669 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -841.523280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.523280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.323280 (E_RNA) where: Base-Base interactions energy: -464.504 where: short stacking energy: -194.390 Base-Backbone interact. energy: 2.026 local terms energy: -236.844943 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -53.287 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -868.339920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.339920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.339920 (E_RNA) where: Base-Base interactions energy: -470.758 where: short stacking energy: -207.215 Base-Backbone interact. energy: 2.114 local terms energy: -255.696015 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -65.174 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -755.771639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.771639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.971639 (E_RNA) where: Base-Base interactions energy: -427.164 where: short stacking energy: -167.841 Base-Backbone interact. energy: 4.564 local terms energy: -196.372005 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -755.409567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.409567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.009567 (E_RNA) where: Base-Base interactions energy: -431.660 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.705 local terms energy: -182.644536 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1084.613690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.613690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.413690 (E_RNA) where: Base-Base interactions energy: -643.840 where: short stacking energy: -274.190 Base-Backbone interact. energy: -1.246 local terms energy: -297.328296 where: bonds (distance) C4'-P energy: -59.980 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -63.003 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -80.669 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1069.805569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.805569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.605569 (E_RNA) where: Base-Base interactions energy: -616.797 where: short stacking energy: -292.958 Base-Backbone interact. energy: -0.128 local terms energy: -310.681063 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -69.559 flat angles P-C4'-P energy: -45.454 tors. eta vs tors. theta energy: -94.735 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1022.484560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.484560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.484560 (E_RNA) where: Base-Base interactions energy: -575.479 where: short stacking energy: -258.442 Base-Backbone interact. energy: -1.055 local terms energy: -301.951293 where: bonds (distance) C4'-P energy: -58.272 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -63.055 flat angles P-C4'-P energy: -45.988 tors. eta vs tors. theta energy: -81.976 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1008.550479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.550479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.350479 (E_RNA) where: Base-Base interactions energy: -593.990 where: short stacking energy: -244.010 Base-Backbone interact. energy: 1.120 local terms energy: -273.481108 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -63.365 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -76.336 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -984.916561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.916561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.916561 (E_RNA) where: Base-Base interactions energy: -564.297 where: short stacking energy: -254.421 Base-Backbone interact. energy: 0.629 local terms energy: -277.248942 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -59.827 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -79.657 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -820.421389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.421389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.221389 (E_RNA) where: Base-Base interactions energy: -435.773 where: short stacking energy: -175.400 Base-Backbone interact. energy: 3.987 local terms energy: -246.435486 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -64.953 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -863.999239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.999239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.799239 (E_RNA) where: Base-Base interactions energy: -479.282 where: short stacking energy: -199.099 Base-Backbone interact. energy: -0.422 local terms energy: -242.095541 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -62.098 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -818.497736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.497736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.097736 (E_RNA) where: Base-Base interactions energy: -461.683 where: short stacking energy: -197.528 Base-Backbone interact. energy: -0.899 local terms energy: -215.515001 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -782.475825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.475825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.475825 (E_RNA) where: Base-Base interactions energy: -428.675 where: short stacking energy: -184.056 Base-Backbone interact. energy: -0.708 local terms energy: -218.092661 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -54.462 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -42.837 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: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -789.209453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.209453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.609453 (E_RNA) where: Base-Base interactions energy: -426.914 where: short stacking energy: -184.160 Base-Backbone interact. energy: -0.858 local terms energy: -222.837360 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1097.129259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.129259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.129259 (E_RNA) where: Base-Base interactions energy: -655.774 where: short stacking energy: -288.337 Base-Backbone interact. energy: -0.450 local terms energy: -296.904592 where: bonds (distance) C4'-P energy: -56.114 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -42.915 tors. eta vs tors. theta energy: -84.148 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1050.483326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.483326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.883326 (E_RNA) where: Base-Base interactions energy: -607.562 where: short stacking energy: -284.110 Base-Backbone interact. energy: 0.112 local terms energy: -304.432635 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -67.983 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -89.913 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1021.238649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.238649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.038649 (E_RNA) where: Base-Base interactions energy: -573.200 where: short stacking energy: -255.847 Base-Backbone interact. energy: -0.767 local terms energy: -305.071801 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -65.128 flat angles C4'-P-C4' energy: -66.155 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -85.342 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1025.182183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.182183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.582183 (E_RNA) where: Base-Base interactions energy: -599.610 where: short stacking energy: -241.162 Base-Backbone interact. energy: 0.672 local terms energy: -287.643892 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -65.027 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -78.892 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -956.991582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.991582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.991582 (E_RNA) where: Base-Base interactions energy: -533.043 where: short stacking energy: -232.370 Base-Backbone interact. energy: 1.020 local terms energy: -280.967849 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -60.245 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -69.677 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -880.726017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.726017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.126017 (E_RNA) where: Base-Base interactions energy: -510.556 where: short stacking energy: -206.487 Base-Backbone interact. energy: 0.882 local terms energy: -232.451698 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -56.757 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -843.366953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.366953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.166953 (E_RNA) where: Base-Base interactions energy: -449.483 where: short stacking energy: -185.160 Base-Backbone interact. energy: 1.689 local terms energy: -253.373553 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -58.573 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -866.724837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.724837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.724837 (E_RNA) where: Base-Base interactions energy: -484.702 where: short stacking energy: -217.486 Base-Backbone interact. energy: -0.387 local terms energy: -237.635591 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -55.895 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -749.097044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.097044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.497044 (E_RNA) where: Base-Base interactions energy: -397.550 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.840 local terms energy: -212.106482 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -54.584 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -748.178957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.178957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.578957 (E_RNA) where: Base-Base interactions energy: -428.522 where: short stacking energy: -167.799 Base-Backbone interact. energy: 4.894 local terms energy: -185.951488 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1110.656357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.656357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.656357 (E_RNA) where: Base-Base interactions energy: -653.097 where: short stacking energy: -280.144 Base-Backbone interact. energy: -0.822 local terms energy: -312.737563 where: bonds (distance) C4'-P energy: -59.140 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -65.545 flat angles P-C4'-P energy: -50.491 tors. eta vs tors. theta energy: -83.984 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1044.339485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.339485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.139485 (E_RNA) where: Base-Base interactions energy: -597.352 where: short stacking energy: -285.579 Base-Backbone interact. energy: 0.047 local terms energy: -304.834683 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -64.421 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -87.640 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1015.226109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.226109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.026109 (E_RNA) where: Base-Base interactions energy: -601.354 where: short stacking energy: -258.354 Base-Backbone interact. energy: 1.602 local terms energy: -273.274117 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -58.262 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -66.491 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -994.651409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.651409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.651409 (E_RNA) where: Base-Base interactions energy: -571.971 where: short stacking energy: -263.566 Base-Backbone interact. energy: -0.487 local terms energy: -278.192976 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -79.303 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -980.552450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.552450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.552450 (E_RNA) where: Base-Base interactions energy: -558.045 where: short stacking energy: -233.878 Base-Backbone interact. energy: -0.524 local terms energy: -277.982896 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -66.441 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -68.791 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -897.366100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.366100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.366100 (E_RNA) where: Base-Base interactions energy: -504.538 where: short stacking energy: -227.401 Base-Backbone interact. energy: -1.296 local terms energy: -247.532033 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -64.110 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -61.824 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -872.965908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.965908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.765908 (E_RNA) where: Base-Base interactions energy: -491.446 where: short stacking energy: -217.682 Base-Backbone interact. energy: -0.448 local terms energy: -238.871535 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -67.254 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -818.906943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.906943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.706943 (E_RNA) where: Base-Base interactions energy: -450.635 where: short stacking energy: -192.031 Base-Backbone interact. energy: -1.104 local terms energy: -224.967775 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -783.611283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.611283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.611283 (E_RNA) where: Base-Base interactions energy: -405.646 where: short stacking energy: -167.932 Base-Backbone interact. energy: -2.263 local terms energy: -231.702607 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -765.796803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.796803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.596803 (E_RNA) where: Base-Base interactions energy: -397.518 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.810 local terms energy: -225.268887 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1108.519532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.519532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.319532 (E_RNA) where: Base-Base interactions energy: -660.178 where: short stacking energy: -285.629 Base-Backbone interact. energy: -0.373 local terms energy: -305.768348 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -50.999 tors. eta vs tors. theta energy: -89.576 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1052.996320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.996320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.796320 (E_RNA) where: Base-Base interactions energy: -617.195 where: short stacking energy: -276.192 Base-Backbone interact. energy: -0.934 local terms energy: -292.666934 where: bonds (distance) C4'-P energy: -57.234 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -66.695 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -81.753 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -996.452879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.452879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.452879 (E_RNA) where: Base-Base interactions energy: -586.305 where: short stacking energy: -233.210 Base-Backbone interact. energy: 2.281 local terms energy: -268.428430 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -55.007 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -66.227 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -991.106631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.106631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.906631 (E_RNA) where: Base-Base interactions energy: -561.100 where: short stacking energy: -236.609 Base-Backbone interact. energy: -0.328 local terms energy: -287.479071 where: bonds (distance) C4'-P energy: -56.289 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -74.058 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -997.292940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.292940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.892940 (E_RNA) where: Base-Base interactions energy: -582.504 where: short stacking energy: -262.737 Base-Backbone interact. energy: -0.759 local terms energy: -273.630225 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -80.694 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -899.167940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.167940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.967940 (E_RNA) where: Base-Base interactions energy: -521.944 where: short stacking energy: -226.795 Base-Backbone interact. energy: 0.267 local terms energy: -235.290604 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -59.941 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -65.122 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -870.668088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.668088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.668088 (E_RNA) where: Base-Base interactions energy: -488.351 where: short stacking energy: -200.673 Base-Backbone interact. energy: -2.071 local terms energy: -236.246168 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -838.429707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.429707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.029707 (E_RNA) where: Base-Base interactions energy: -441.561 where: short stacking energy: -184.363 Base-Backbone interact. energy: -0.325 local terms energy: -256.143697 where: bonds (distance) C4'-P energy: -53.482 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -56.267 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -765.004820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.004820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.604820 (E_RNA) where: Base-Base interactions energy: -408.643 where: short stacking energy: -164.525 Base-Backbone interact. energy: -1.987 local terms energy: -213.974769 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -743.067736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.067736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.467736 (E_RNA) where: Base-Base interactions energy: -402.074 where: short stacking energy: -158.410 Base-Backbone interact. energy: 1.863 local terms energy: -204.257688 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1102.514612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.514612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.314612 (E_RNA) where: Base-Base interactions energy: -658.450 where: short stacking energy: -294.262 Base-Backbone interact. energy: -0.220 local terms energy: -301.644800 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -59.312 flat angles C4'-P-C4' energy: -58.329 flat angles P-C4'-P energy: -44.341 tors. eta vs tors. theta energy: -86.479 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1022.139680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.139680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.739680 (E_RNA) where: Base-Base interactions energy: -577.595 where: short stacking energy: -262.529 Base-Backbone interact. energy: -1.514 local terms energy: -302.630575 where: bonds (distance) C4'-P energy: -59.452 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -66.095 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -81.620 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1008.871429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.871429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.871429 (E_RNA) where: Base-Base interactions energy: -576.001 where: short stacking energy: -259.006 Base-Backbone interact. energy: -0.334 local terms energy: -288.536491 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -62.214 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -79.304 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -999.104935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.104935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.104935 (E_RNA) where: Base-Base interactions energy: -577.882 where: short stacking energy: -243.370 Base-Backbone interact. energy: -0.316 local terms energy: -276.906928 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -56.695 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -67.876 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -955.809151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.809151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.409151 (E_RNA) where: Base-Base interactions energy: -533.117 where: short stacking energy: -230.783 Base-Backbone interact. energy: -1.487 local terms energy: -280.805243 where: bonds (distance) C4'-P energy: -62.001 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -72.405 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -908.855496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.855496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.655496 (E_RNA) where: Base-Base interactions energy: -507.794 where: short stacking energy: -216.600 Base-Backbone interact. energy: -1.360 local terms energy: -257.500715 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -54.435 flat angles C4'-P-C4' energy: -62.765 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -61.007 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -809.726399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.726399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.926399 (E_RNA) where: Base-Base interactions energy: -446.229 where: short stacking energy: -197.908 Base-Backbone interact. energy: 2.097 local terms energy: -228.794600 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -52.473 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: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -860.921618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.921618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.721618 (E_RNA) where: Base-Base interactions energy: -472.146 where: short stacking energy: -200.558 Base-Backbone interact. energy: -1.042 local terms energy: -245.533640 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -65.863 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -787.893098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.893098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.493098 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -167.006 Base-Backbone interact. energy: -1.464 local terms energy: -215.718521 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -60.471 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -724.377375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.377375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.177375 (E_RNA) where: Base-Base interactions energy: -394.927 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.899 local terms energy: -186.351386 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1110.054158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.054158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.054158 (E_RNA) where: Base-Base interactions energy: -646.475 where: short stacking energy: -292.368 Base-Backbone interact. energy: -0.159 local terms energy: -319.419875 where: bonds (distance) C4'-P energy: -59.526 bonds (distance) P-C4' energy: -57.741 flat angles C4'-P-C4' energy: -64.169 flat angles P-C4'-P energy: -47.351 tors. eta vs tors. theta energy: -90.633 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1064.996122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.996122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.596122 (E_RNA) where: Base-Base interactions energy: -620.693 where: short stacking energy: -273.512 Base-Backbone interact. energy: 1.665 local terms energy: -305.567731 where: bonds (distance) C4'-P energy: -60.472 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -63.576 flat angles P-C4'-P energy: -45.856 tors. eta vs tors. theta energy: -83.480 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -993.871831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.871831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.871831 (E_RNA) where: Base-Base interactions energy: -570.411 where: short stacking energy: -252.263 Base-Backbone interact. energy: 0.069 local terms energy: -279.529471 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -68.713 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1007.459567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.459567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.859567 (E_RNA) where: Base-Base interactions energy: -582.528 where: short stacking energy: -268.579 Base-Backbone interact. energy: -0.840 local terms energy: -285.492035 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -61.581 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -84.162 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -958.594228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.594228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.394228 (E_RNA) where: Base-Base interactions energy: -542.741 where: short stacking energy: -223.157 Base-Backbone interact. energy: -0.627 local terms energy: -273.025553 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -45.503 tors. eta vs tors. theta energy: -75.550 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -874.222220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.222220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.822220 (E_RNA) where: Base-Base interactions energy: -503.396 where: short stacking energy: -220.501 Base-Backbone interact. energy: -0.550 local terms energy: -229.876595 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -65.229 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -800.020486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.020486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.820486 (E_RNA) where: Base-Base interactions energy: -439.912 where: short stacking energy: -193.913 Base-Backbone interact. energy: 0.103 local terms energy: -218.011386 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -819.396332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.396332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.396332 (E_RNA) where: Base-Base interactions energy: -445.576 where: short stacking energy: -179.607 Base-Backbone interact. energy: 4.669 local terms energy: -234.490123 where: bonds (distance) C4'-P energy: -60.701 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -55.165 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -783.887273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.887273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.687273 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -182.348 Base-Backbone interact. energy: 0.031 local terms energy: -214.705356 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -706.463956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.463956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.263956 (E_RNA) where: Base-Base interactions energy: -385.058 where: short stacking energy: -142.860 Base-Backbone interact. energy: 2.854 local terms energy: -182.059738 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1103.091567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.091567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.091567 (E_RNA) where: Base-Base interactions energy: -652.290 where: short stacking energy: -295.421 Base-Backbone interact. energy: -0.766 local terms energy: -306.034991 where: bonds (distance) C4'-P energy: -56.529 bonds (distance) P-C4' energy: -61.895 flat angles C4'-P-C4' energy: -59.042 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -87.466 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1045.347934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.347934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.347934 (E_RNA) where: Base-Base interactions energy: -603.310 where: short stacking energy: -274.992 Base-Backbone interact. energy: -2.242 local terms energy: -295.795850 where: bonds (distance) C4'-P energy: -54.603 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -63.152 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -88.032 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1008.728868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.728868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.728868 (E_RNA) where: Base-Base interactions energy: -571.318 where: short stacking energy: -262.221 Base-Backbone interact. energy: -1.926 local terms energy: -291.484198 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -45.958 tors. eta vs tors. theta energy: -82.535 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1015.196080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.196080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.196080 (E_RNA) where: Base-Base interactions energy: -593.795 where: short stacking energy: -260.852 Base-Backbone interact. energy: 0.364 local terms energy: -277.764611 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -59.468 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -82.171 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -978.206539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.206539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.606539 (E_RNA) where: Base-Base interactions energy: -597.196 where: short stacking energy: -247.867 Base-Backbone interact. energy: 1.666 local terms energy: -244.076919 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -70.413 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -901.622469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.622469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.622469 (E_RNA) where: Base-Base interactions energy: -508.390 where: short stacking energy: -230.777 Base-Backbone interact. energy: -1.184 local terms energy: -248.048192 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -888.123841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.123841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.523841 (E_RNA) where: Base-Base interactions energy: -487.152 where: short stacking energy: -228.091 Base-Backbone interact. energy: 3.138 local terms energy: -265.509461 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -58.579 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -65.745 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -789.166415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.166415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.566415 (E_RNA) where: Base-Base interactions energy: -441.118 where: short stacking energy: -185.751 Base-Backbone interact. energy: -1.358 local terms energy: -208.090198 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -771.638120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.638120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.638120 (E_RNA) where: Base-Base interactions energy: -416.089 where: short stacking energy: -174.650 Base-Backbone interact. energy: -0.694 local terms energy: -219.855480 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -59.923 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -42.219 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: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -722.395709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.395709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.195709 (E_RNA) where: Base-Base interactions energy: -384.049 where: short stacking energy: -148.456 Base-Backbone interact. energy: -1.985 local terms energy: -194.161688 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1081.341813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.341813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.141813 (E_RNA) where: Base-Base interactions energy: -642.873 where: short stacking energy: -280.464 Base-Backbone interact. energy: -0.338 local terms energy: -295.930511 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -68.588 flat angles P-C4'-P energy: -41.577 tors. eta vs tors. theta energy: -79.441 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1028.630272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.630272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.630272 (E_RNA) where: Base-Base interactions energy: -602.356 where: short stacking energy: -253.444 Base-Backbone interact. energy: -0.893 local terms energy: -281.381568 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -71.401 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1009.796730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.796730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.396730 (E_RNA) where: Base-Base interactions energy: -584.767 where: short stacking energy: -248.580 Base-Backbone interact. energy: -0.418 local terms energy: -284.211171 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -60.782 flat angles C4'-P-C4' energy: -62.029 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -73.060 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1010.320309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.320309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.120309 (E_RNA) where: Base-Base interactions energy: -572.237 where: short stacking energy: -272.907 Base-Backbone interact. energy: 1.685 local terms energy: -297.568911 where: bonds (distance) C4'-P energy: -57.680 bonds (distance) P-C4' energy: -53.686 flat angles C4'-P-C4' energy: -67.373 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -84.588 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -973.686955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.686955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.486955 (E_RNA) where: Base-Base interactions energy: -575.630 where: short stacking energy: -228.434 Base-Backbone interact. energy: 1.357 local terms energy: -257.213816 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -66.032 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -868.137985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.137985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.137985 (E_RNA) where: Base-Base interactions energy: -474.383 where: short stacking energy: -191.085 Base-Backbone interact. energy: -2.890 local terms energy: -246.864893 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -60.555 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -854.129187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.129187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.529187 (E_RNA) where: Base-Base interactions energy: -475.083 where: short stacking energy: -216.341 Base-Backbone interact. energy: -0.368 local terms energy: -240.078119 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -57.454 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -778.587756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.587756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.587756 (E_RNA) where: Base-Base interactions energy: -426.188 where: short stacking energy: -184.131 Base-Backbone interact. energy: -2.760 local terms energy: -205.639992 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -776.624288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.624288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.224288 (E_RNA) where: Base-Base interactions energy: -424.325 where: short stacking energy: -169.803 Base-Backbone interact. energy: -1.078 local terms energy: -210.821641 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -723.092092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.092092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.092092 (E_RNA) where: Base-Base interactions energy: -403.302 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.820 local terms energy: -174.969860 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1086.111361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.111361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.911361 (E_RNA) where: Base-Base interactions energy: -636.655 where: short stacking energy: -276.905 Base-Backbone interact. energy: -0.861 local terms energy: -306.394536 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -61.089 flat angles C4'-P-C4' energy: -61.827 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -83.664 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1022.999512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.999512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.799512 (E_RNA) where: Base-Base interactions energy: -592.954 where: short stacking energy: -262.169 Base-Backbone interact. energy: -0.099 local terms energy: -287.745995 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -63.847 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -82.954 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1014.202138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.202138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.202138 (E_RNA) where: Base-Base interactions energy: -591.782 where: short stacking energy: -259.687 Base-Backbone interact. energy: -1.018 local terms energy: -277.401238 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -75.734 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1001.845040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.845040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.445040 (E_RNA) where: Base-Base interactions energy: -572.109 where: short stacking energy: -265.891 Base-Backbone interact. energy: -0.069 local terms energy: -289.267217 where: bonds (distance) C4'-P energy: -52.008 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -81.050 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -971.729668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.729668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.129668 (E_RNA) where: Base-Base interactions energy: -582.526 where: short stacking energy: -242.328 Base-Backbone interact. energy: 2.210 local terms energy: -252.812828 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -64.037 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -855.802583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.802583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.202583 (E_RNA) where: Base-Base interactions energy: -472.646 where: short stacking energy: -195.351 Base-Backbone interact. energy: -2.154 local terms energy: -242.401875 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -61.494 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -868.817188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.817188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.817188 (E_RNA) where: Base-Base interactions energy: -486.739 where: short stacking energy: -204.821 Base-Backbone interact. energy: 3.984 local terms energy: -242.061596 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -63.598 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -802.393263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.393263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.593263 (E_RNA) where: Base-Base interactions energy: -428.843 where: short stacking energy: -182.455 Base-Backbone interact. energy: 1.114 local terms energy: -237.864566 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -54.460 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -55.922 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: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -841.167772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.167772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.767772 (E_RNA) where: Base-Base interactions energy: -476.473 where: short stacking energy: -199.387 Base-Backbone interact. energy: -1.148 local terms energy: -223.146157 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -61.086 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -745.459859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.459859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.459859 (E_RNA) where: Base-Base interactions energy: -400.673 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.906 local terms energy: -208.881034 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1091.787562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.787562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.387562 (E_RNA) where: Base-Base interactions energy: -631.109 where: short stacking energy: -276.799 Base-Backbone interact. energy: -1.243 local terms energy: -319.035682 where: bonds (distance) C4'-P energy: -63.797 bonds (distance) P-C4' energy: -63.134 flat angles C4'-P-C4' energy: -62.817 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -87.780 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1037.958425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.958425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.758425 (E_RNA) where: Base-Base interactions energy: -622.630 where: short stacking energy: -268.918 Base-Backbone interact. energy: -0.698 local terms energy: -272.430707 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -62.748 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -74.725 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1009.063192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.063192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.863192 (E_RNA) where: Base-Base interactions energy: -571.622 where: short stacking energy: -257.531 Base-Backbone interact. energy: -1.394 local terms energy: -293.846896 where: bonds (distance) C4'-P energy: -54.252 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -66.373 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -74.470 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -994.109284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.109284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.109284 (E_RNA) where: Base-Base interactions energy: -585.415 where: short stacking energy: -237.916 Base-Backbone interact. energy: -1.691 local terms energy: -263.003301 where: bonds (distance) C4'-P energy: -55.253 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -43.872 tors. eta vs tors. theta energy: -62.294 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -974.548514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.548514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.548514 (E_RNA) where: Base-Base interactions energy: -555.900 where: short stacking energy: -235.542 Base-Backbone interact. energy: 1.661 local terms energy: -276.309447 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -49.466 tors. eta vs tors. theta energy: -81.882 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -901.506026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.506026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.106026 (E_RNA) where: Base-Base interactions energy: -481.188 where: short stacking energy: -221.148 Base-Backbone interact. energy: 1.454 local terms energy: -281.371344 where: bonds (distance) C4'-P energy: -54.510 bonds (distance) P-C4' energy: -58.468 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -70.144 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -862.988757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.988757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.388757 (E_RNA) where: Base-Base interactions energy: -501.277 where: short stacking energy: -221.767 Base-Backbone interact. energy: 1.736 local terms energy: -224.848228 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -63.732 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -813.678895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.678895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.678895 (E_RNA) where: Base-Base interactions energy: -428.722 where: short stacking energy: -182.623 Base-Backbone interact. energy: -0.055 local terms energy: -240.902147 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -61.308 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -53.556 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -829.682217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.682217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.482217 (E_RNA) where: Base-Base interactions energy: -453.947 where: short stacking energy: -183.712 Base-Backbone interact. energy: -0.678 local terms energy: -232.858084 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -57.941 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -731.713719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.713719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.513719 (E_RNA) where: Base-Base interactions energy: -364.517 where: short stacking energy: -142.357 Base-Backbone interact. energy: 3.487 local terms energy: -228.484173 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1095.067157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.067157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.867157 (E_RNA) where: Base-Base interactions energy: -654.922 where: short stacking energy: -281.092 Base-Backbone interact. energy: 1.709 local terms energy: -299.653823 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -67.572 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -86.974 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1053.853743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.853743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.653743 (E_RNA) where: Base-Base interactions energy: -624.563 where: short stacking energy: -261.866 Base-Backbone interact. energy: 0.081 local terms energy: -287.172014 where: bonds (distance) C4'-P energy: -55.356 bonds (distance) P-C4' energy: -63.211 flat angles C4'-P-C4' energy: -58.229 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -70.461 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1031.725278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.725278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.725278 (E_RNA) where: Base-Base interactions energy: -598.725 where: short stacking energy: -277.694 Base-Backbone interact. energy: -0.305 local terms energy: -288.694595 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -64.054 flat angles P-C4'-P energy: -46.520 tors. eta vs tors. theta energy: -80.845 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1011.220874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.220874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.220874 (E_RNA) where: Base-Base interactions energy: -581.106 where: short stacking energy: -249.392 Base-Backbone interact. energy: 0.152 local terms energy: -286.267666 where: bonds (distance) C4'-P energy: -57.012 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -63.124 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -73.496 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -997.508069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.508069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.308069 (E_RNA) where: Base-Base interactions energy: -564.795 where: short stacking energy: -261.839 Base-Backbone interact. energy: -0.241 local terms energy: -290.271243 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -59.702 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -87.865 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -875.859337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.859337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.859337 (E_RNA) where: Base-Base interactions energy: -463.083 where: short stacking energy: -203.318 Base-Backbone interact. energy: -0.891 local terms energy: -267.884890 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -56.735 flat angles C4'-P-C4' energy: -57.486 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -58.891 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -877.552620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.552620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.152620 (E_RNA) where: Base-Base interactions energy: -496.266 where: short stacking energy: -209.583 Base-Backbone interact. energy: 6.242 local terms energy: -247.128761 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -60.889 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -806.641960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.641960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.641960 (E_RNA) where: Base-Base interactions energy: -443.323 where: short stacking energy: -186.882 Base-Backbone interact. energy: 0.407 local terms energy: -219.725608 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -799.023018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.023018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.623018 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -188.169 Base-Backbone interact. energy: -2.166 local terms energy: -216.681974 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -704.704027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.704027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.504027 (E_RNA) where: Base-Base interactions energy: -366.901 where: short stacking energy: -139.431 Base-Backbone interact. energy: 0.583 local terms energy: -205.185665 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -29.143 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: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1097.712552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.712552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.712552 (E_RNA) where: Base-Base interactions energy: -645.982 where: short stacking energy: -276.783 Base-Backbone interact. energy: -0.341 local terms energy: -307.389295 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -66.610 flat angles P-C4'-P energy: -47.725 tors. eta vs tors. theta energy: -81.015 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1039.891849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.891849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.691849 (E_RNA) where: Base-Base interactions energy: -605.235 where: short stacking energy: -251.420 Base-Backbone interact. energy: -1.926 local terms energy: -290.531165 where: bonds (distance) C4'-P energy: -57.889 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -74.375 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1022.798960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.798960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.798960 (E_RNA) where: Base-Base interactions energy: -596.982 where: short stacking energy: -284.335 Base-Backbone interact. energy: 2.926 local terms energy: -284.742532 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -85.156 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1005.990329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.990329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.790329 (E_RNA) where: Base-Base interactions energy: -595.250 where: short stacking energy: -245.463 Base-Backbone interact. energy: -1.894 local terms energy: -266.646243 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -64.769 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -75.847 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -951.912091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.912091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.912091 (E_RNA) where: Base-Base interactions energy: -535.907 where: short stacking energy: -232.344 Base-Backbone interact. energy: -0.744 local terms energy: -271.260627 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -60.174 flat angles C4'-P-C4' energy: -62.999 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -71.179 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -907.716401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.716401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.716401 (E_RNA) where: Base-Base interactions energy: -504.784 where: short stacking energy: -217.841 Base-Backbone interact. energy: -1.364 local terms energy: -257.568040 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -60.060 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -66.510 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -862.457755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.457755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.457755 (E_RNA) where: Base-Base interactions energy: -480.243 where: short stacking energy: -201.578 Base-Backbone interact. energy: 1.844 local terms energy: -240.058704 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -63.298 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -825.114851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.114851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.914851 (E_RNA) where: Base-Base interactions energy: -441.025 where: short stacking energy: -189.517 Base-Backbone interact. energy: -1.358 local terms energy: -240.532322 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -60.507 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -800.657197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.657197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.657197 (E_RNA) where: Base-Base interactions energy: -455.989 where: short stacking energy: -189.215 Base-Backbone interact. energy: 0.435 local terms energy: -201.102976 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -738.264340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.264340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.864340 (E_RNA) where: Base-Base interactions energy: -397.538 where: short stacking energy: -152.585 Base-Backbone interact. energy: 0.410 local terms energy: -200.736079 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -28.993 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1059.095156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.095156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.095156 (E_RNA) where: Base-Base interactions energy: -613.006 where: short stacking energy: -269.716 Base-Backbone interact. energy: -0.665 local terms energy: -301.424069 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -63.968 flat angles P-C4'-P energy: -43.545 tors. eta vs tors. theta energy: -85.299 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1077.060490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.060490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.860490 (E_RNA) where: Base-Base interactions energy: -644.497 where: short stacking energy: -281.301 Base-Backbone interact. energy: -0.138 local terms energy: -290.225468 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -65.895 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -84.589 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1028.465120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.465120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.465120 (E_RNA) where: Base-Base interactions energy: -599.228 where: short stacking energy: -251.073 Base-Backbone interact. energy: -0.879 local terms energy: -284.357951 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -60.141 flat angles C4'-P-C4' energy: -63.524 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -71.426 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -993.619058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.619058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.419058 (E_RNA) where: Base-Base interactions energy: -568.310 where: short stacking energy: -257.059 Base-Backbone interact. energy: 0.943 local terms energy: -284.052360 where: bonds (distance) C4'-P energy: -56.350 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -59.228 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -79.628 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -957.219548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.219548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.019548 (E_RNA) where: Base-Base interactions energy: -531.695 where: short stacking energy: -235.043 Base-Backbone interact. energy: -0.248 local terms energy: -283.075771 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -44.214 tors. eta vs tors. theta energy: -75.256 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -949.449470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.449470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.049470 (E_RNA) where: Base-Base interactions energy: -551.182 where: short stacking energy: -226.289 Base-Backbone interact. energy: 1.025 local terms energy: -258.892356 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -62.678 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -66.980 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -874.100043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.100043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.500043 (E_RNA) where: Base-Base interactions energy: -507.313 where: short stacking energy: -216.859 Base-Backbone interact. energy: -1.411 local terms energy: -226.775414 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -58.579 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -826.466485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.466485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.866485 (E_RNA) where: Base-Base interactions energy: -449.569 where: short stacking energy: -182.071 Base-Backbone interact. energy: -0.270 local terms energy: -238.027219 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -60.336 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -811.164223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.164223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.764223 (E_RNA) where: Base-Base interactions energy: -437.097 where: short stacking energy: -191.410 Base-Backbone interact. energy: -1.696 local terms energy: -231.970497 where: bonds (distance) C4'-P energy: -53.485 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -709.581048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.581048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.381048 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -131.987 Base-Backbone interact. energy: 0.205 local terms energy: -188.642885 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1074.043754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.043754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.643754 (E_RNA) where: Base-Base interactions energy: -614.524 where: short stacking energy: -278.083 Base-Backbone interact. energy: -0.751 local terms energy: -318.369252 where: bonds (distance) C4'-P energy: -58.511 bonds (distance) P-C4' energy: -63.019 flat angles C4'-P-C4' energy: -61.870 flat angles P-C4'-P energy: -48.824 tors. eta vs tors. theta energy: -86.146 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1088.971811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.971811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.371811 (E_RNA) where: Base-Base interactions energy: -635.600 where: short stacking energy: -268.605 Base-Backbone interact. energy: -1.973 local terms energy: -312.799009 where: bonds (distance) C4'-P energy: -62.084 bonds (distance) P-C4' energy: -56.712 flat angles C4'-P-C4' energy: -66.918 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -85.553 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1016.509989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.509989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.509989 (E_RNA) where: Base-Base interactions energy: -595.816 where: short stacking energy: -262.541 Base-Backbone interact. energy: 3.635 local terms energy: -280.329129 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -73.204 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -993.883241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.883241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.483241 (E_RNA) where: Base-Base interactions energy: -568.554 where: short stacking energy: -268.572 Base-Backbone interact. energy: -0.344 local terms energy: -284.585298 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -61.047 flat angles C4'-P-C4' energy: -64.120 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -79.321 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -951.976030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.976030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.976030 (E_RNA) where: Base-Base interactions energy: -540.062 where: short stacking energy: -241.109 Base-Backbone interact. energy: 0.538 local terms energy: -268.452319 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -76.177 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -919.878282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.878282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.878282 (E_RNA) where: Base-Base interactions energy: -522.794 where: short stacking energy: -221.526 Base-Backbone interact. energy: 2.077 local terms energy: -255.160625 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -57.170 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -63.409 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -855.069371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.069371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.869371 (E_RNA) where: Base-Base interactions energy: -477.038 where: short stacking energy: -195.187 Base-Backbone interact. energy: 2.168 local terms energy: -237.999819 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -53.358 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -800.882586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.882586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.882586 (E_RNA) where: Base-Base interactions energy: -440.470 where: short stacking energy: -189.428 Base-Backbone interact. energy: -1.141 local terms energy: -215.272195 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -810.422225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.422225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.422225 (E_RNA) where: Base-Base interactions energy: -443.171 where: short stacking energy: -182.317 Base-Backbone interact. energy: -0.570 local terms energy: -222.681304 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -55.025 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -773.090899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.090899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.890899 (E_RNA) where: Base-Base interactions energy: -426.637 where: short stacking energy: -170.750 Base-Backbone interact. energy: -0.448 local terms energy: -203.805047 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1097.938574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.938574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.738574 (E_RNA) where: Base-Base interactions energy: -647.501 where: short stacking energy: -271.932 Base-Backbone interact. energy: 1.133 local terms energy: -309.369893 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -63.464 flat angles P-C4'-P energy: -43.785 tors. eta vs tors. theta energy: -85.419 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1048.759292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.759292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.759292 (E_RNA) where: Base-Base interactions energy: -606.955 where: short stacking energy: -271.091 Base-Backbone interact. energy: -0.598 local terms energy: -297.206975 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -68.330 flat angles P-C4'-P energy: -50.343 tors. eta vs tors. theta energy: -76.873 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1014.053632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.053632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.053632 (E_RNA) where: Base-Base interactions energy: -575.136 where: short stacking energy: -258.330 Base-Backbone interact. energy: -0.836 local terms energy: -294.081866 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -63.326 flat angles C4'-P-C4' energy: -62.725 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -76.553 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -989.448955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.448955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.248955 (E_RNA) where: Base-Base interactions energy: -579.780 where: short stacking energy: -249.354 Base-Backbone interact. energy: -0.560 local terms energy: -266.908983 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -65.025 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -71.882 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -963.915019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.915019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.515019 (E_RNA) where: Base-Base interactions energy: -567.251 where: short stacking energy: -249.391 Base-Backbone interact. energy: 6.141 local terms energy: -262.405390 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -72.976 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -941.627086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.627086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.227086 (E_RNA) where: Base-Base interactions energy: -530.108 where: short stacking energy: -237.900 Base-Backbone interact. energy: -0.657 local terms energy: -270.462015 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -72.836 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -840.489517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.489517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.289517 (E_RNA) where: Base-Base interactions energy: -466.146 where: short stacking energy: -190.594 Base-Backbone interact. energy: 1.128 local terms energy: -233.272367 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -57.496 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -792.839476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.839476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.639476 (E_RNA) where: Base-Base interactions energy: -422.028 where: short stacking energy: -165.194 Base-Backbone interact. energy: -1.466 local terms energy: -227.145136 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -38.123 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -784.632460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.632460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.232460 (E_RNA) where: Base-Base interactions energy: -420.989 where: short stacking energy: -166.436 Base-Backbone interact. energy: -2.037 local terms energy: -221.206503 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -786.810730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.810730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.410730 (E_RNA) where: Base-Base interactions energy: -418.426 where: short stacking energy: -177.252 Base-Backbone interact. energy: -0.647 local terms energy: -227.337615 where: bonds (distance) C4'-P energy: -57.949 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1104.892507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.892507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.692507 (E_RNA) where: Base-Base interactions energy: -647.232 where: short stacking energy: -291.999 Base-Backbone interact. energy: -2.008 local terms energy: -313.452180 where: bonds (distance) C4'-P energy: -56.071 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -63.457 flat angles P-C4'-P energy: -48.164 tors. eta vs tors. theta energy: -88.619 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1050.478441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.478441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.278441 (E_RNA) where: Base-Base interactions energy: -601.369 where: short stacking energy: -282.920 Base-Backbone interact. energy: -0.577 local terms energy: -306.331739 where: bonds (distance) C4'-P energy: -57.579 bonds (distance) P-C4' energy: -59.603 flat angles C4'-P-C4' energy: -62.309 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -90.036 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1009.282196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.282196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.282196 (E_RNA) where: Base-Base interactions energy: -592.741 where: short stacking energy: -252.861 Base-Backbone interact. energy: 0.256 local terms energy: -272.797196 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -63.043 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -70.040 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -982.063029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.063029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.063029 (E_RNA) where: Base-Base interactions energy: -557.746 where: short stacking energy: -243.314 Base-Backbone interact. energy: 0.096 local terms energy: -280.413266 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -63.755 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -76.142 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -952.325835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.325835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.325835 (E_RNA) where: Base-Base interactions energy: -547.959 where: short stacking energy: -245.457 Base-Backbone interact. energy: -0.404 local terms energy: -259.962442 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -66.230 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -882.431395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.431395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.631395 (E_RNA) where: Base-Base interactions energy: -490.814 where: short stacking energy: -213.431 Base-Backbone interact. energy: 0.185 local terms energy: -255.001607 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -62.796 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: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -817.807731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.807731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.607731 (E_RNA) where: Base-Base interactions energy: -445.483 where: short stacking energy: -173.193 Base-Backbone interact. energy: -0.505 local terms energy: -229.619366 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -56.615 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -805.506103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.506103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.306103 (E_RNA) where: Base-Base interactions energy: -449.288 where: short stacking energy: -176.356 Base-Backbone interact. energy: -0.654 local terms energy: -213.364141 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -764.477803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.477803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.277803 (E_RNA) where: Base-Base interactions energy: -400.633 where: short stacking energy: -161.168 Base-Backbone interact. energy: -1.594 local terms energy: -220.050073 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -56.812 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -753.734620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.734620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.734620 (E_RNA) where: Base-Base interactions energy: -394.378 where: short stacking energy: -160.927 Base-Backbone interact. energy: -1.942 local terms energy: -222.414398 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1071.767188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.767188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.367188 (E_RNA) where: Base-Base interactions energy: -640.649 where: short stacking energy: -296.887 Base-Backbone interact. energy: -0.543 local terms energy: -290.175654 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -87.708 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1070.430247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.430247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.230247 (E_RNA) where: Base-Base interactions energy: -623.446 where: short stacking energy: -272.621 Base-Backbone interact. energy: 0.956 local terms energy: -305.740065 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -62.993 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -85.423 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1012.530951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.530951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.130951 (E_RNA) where: Base-Base interactions energy: -588.354 where: short stacking energy: -255.572 Base-Backbone interact. energy: -1.668 local terms energy: -282.108922 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -79.031 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1014.657078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.657078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.657078 (E_RNA) where: Base-Base interactions energy: -588.375 where: short stacking energy: -250.363 Base-Backbone interact. energy: -0.574 local terms energy: -281.707874 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -60.389 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -75.905 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -918.424600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.424600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.224600 (E_RNA) where: Base-Base interactions energy: -524.308 where: short stacking energy: -237.597 Base-Backbone interact. energy: -0.315 local terms energy: -251.601636 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -946.263464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.263464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.263464 (E_RNA) where: Base-Base interactions energy: -542.996 where: short stacking energy: -245.150 Base-Backbone interact. energy: 3.123 local terms energy: -262.390079 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -72.000 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -849.257045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.257045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.057045 (E_RNA) where: Base-Base interactions energy: -471.103 where: short stacking energy: -190.194 Base-Backbone interact. energy: -1.794 local terms energy: -234.160107 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -808.327912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.327912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.127912 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -204.392 Base-Backbone interact. energy: 0.465 local terms energy: -226.083981 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -53.798 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -776.532167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.532167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.132167 (E_RNA) where: Base-Base interactions energy: -436.380 where: short stacking energy: -175.046 Base-Backbone interact. energy: -0.708 local terms energy: -199.044041 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -57.574 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -777.295184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.295184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.495184 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -176.119 Base-Backbone interact. energy: 1.685 local terms energy: -222.685308 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -59.068 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -42.618 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: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1088.349914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.349914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.149914 (E_RNA) where: Base-Base interactions energy: -619.981 where: short stacking energy: -290.380 Base-Backbone interact. energy: -1.424 local terms energy: -324.744757 where: bonds (distance) C4'-P energy: -55.479 bonds (distance) P-C4' energy: -63.709 flat angles C4'-P-C4' energy: -63.957 flat angles P-C4'-P energy: -46.579 tors. eta vs tors. theta energy: -95.020 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1066.115585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.115585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.915585 (E_RNA) where: Base-Base interactions energy: -624.208 where: short stacking energy: -271.564 Base-Backbone interact. energy: -1.244 local terms energy: -298.463445 where: bonds (distance) C4'-P energy: -58.424 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -58.940 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -86.655 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1040.169005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.169005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.169005 (E_RNA) where: Base-Base interactions energy: -599.141 where: short stacking energy: -274.466 Base-Backbone interact. energy: 1.280 local terms energy: -298.307508 where: bonds (distance) C4'-P energy: -61.957 bonds (distance) P-C4' energy: -56.499 flat angles C4'-P-C4' energy: -63.781 flat angles P-C4'-P energy: -39.522 tors. eta vs tors. theta energy: -76.549 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -983.321929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.321929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.921929 (E_RNA) where: Base-Base interactions energy: -581.566 where: short stacking energy: -239.736 Base-Backbone interact. energy: -1.149 local terms energy: -260.206528 where: bonds (distance) C4'-P energy: -56.301 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -68.454 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -936.730526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.730526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.930526 (E_RNA) where: Base-Base interactions energy: -539.954 where: short stacking energy: -232.820 Base-Backbone interact. energy: 0.147 local terms energy: -260.124384 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -60.423 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -70.520 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -925.480917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.480917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.480917 (E_RNA) where: Base-Base interactions energy: -517.642 where: short stacking energy: -223.575 Base-Backbone interact. energy: -0.069 local terms energy: -263.769532 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -70.176 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -857.897292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.897292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.497292 (E_RNA) where: Base-Base interactions energy: -481.779 where: short stacking energy: -194.343 Base-Backbone interact. energy: 0.083 local terms energy: -235.801500 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -810.417895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.417895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.217895 (E_RNA) where: Base-Base interactions energy: -443.609 where: short stacking energy: -190.475 Base-Backbone interact. energy: 2.882 local terms energy: -227.490915 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -796.925012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.925012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.325012 (E_RNA) where: Base-Base interactions energy: -446.240 where: short stacking energy: -180.531 Base-Backbone interact. energy: -1.336 local terms energy: -210.749787 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -57.265 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -763.627464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.627464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.427464 (E_RNA) where: Base-Base interactions energy: -413.063 where: short stacking energy: -165.939 Base-Backbone interact. energy: 1.388 local terms energy: -209.753112 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1065.444589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.444589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.044589 (E_RNA) where: Base-Base interactions energy: -612.678 where: short stacking energy: -281.475 Base-Backbone interact. energy: -0.776 local terms energy: -311.590640 where: bonds (distance) C4'-P energy: -59.661 bonds (distance) P-C4' energy: -62.741 flat angles C4'-P-C4' energy: -63.838 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -88.264 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1064.521086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.521086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.121086 (E_RNA) where: Base-Base interactions energy: -632.364 where: short stacking energy: -285.232 Base-Backbone interact. energy: -0.852 local terms energy: -290.905387 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -91.284 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1010.544388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.544388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.544388 (E_RNA) where: Base-Base interactions energy: -596.029 where: short stacking energy: -227.438 Base-Backbone interact. energy: -2.214 local terms energy: -268.300891 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -63.385 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1006.280446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.280446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.880446 (E_RNA) where: Base-Base interactions energy: -584.614 where: short stacking energy: -255.739 Base-Backbone interact. energy: 0.323 local terms energy: -281.589442 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -81.552 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -960.544309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.544309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.344309 (E_RNA) where: Base-Base interactions energy: -543.003 where: short stacking energy: -255.649 Base-Backbone interact. energy: -0.199 local terms energy: -275.141676 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -86.181 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -925.434877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.434877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.234877 (E_RNA) where: Base-Base interactions energy: -529.871 where: short stacking energy: -230.335 Base-Backbone interact. energy: -0.299 local terms energy: -253.065081 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -64.503 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -877.489076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.489076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.489076 (E_RNA) where: Base-Base interactions energy: -504.428 where: short stacking energy: -219.641 Base-Backbone interact. energy: -0.826 local terms energy: -228.234447 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -65.533 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -799.341337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.341337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.541337 (E_RNA) where: Base-Base interactions energy: -443.685 where: short stacking energy: -175.103 Base-Backbone interact. energy: 1.371 local terms energy: -220.227510 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -47.362 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: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -766.168020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.168020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.768020 (E_RNA) where: Base-Base interactions energy: -408.806 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.576 local terms energy: -216.385533 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -753.395369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.395369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.195369 (E_RNA) where: Base-Base interactions energy: -403.630 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.279 local terms energy: -207.286708 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -52.815 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1098.090499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.090499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.090499 (E_RNA) where: Base-Base interactions energy: -641.288 where: short stacking energy: -299.937 Base-Backbone interact. energy: -1.063 local terms energy: -311.739172 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -58.814 flat angles C4'-P-C4' energy: -68.369 flat angles P-C4'-P energy: -45.100 tors. eta vs tors. theta energy: -87.285 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1078.004947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.004947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.804947 (E_RNA) where: Base-Base interactions energy: -633.779 where: short stacking energy: -275.698 Base-Backbone interact. energy: 2.497 local terms energy: -304.523106 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -59.332 flat angles C4'-P-C4' energy: -62.818 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -88.030 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1021.910104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.910104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.910104 (E_RNA) where: Base-Base interactions energy: -594.743 where: short stacking energy: -243.521 Base-Backbone interact. energy: -0.948 local terms energy: -282.219321 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -64.477 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -70.838 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -998.320868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.320868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.720868 (E_RNA) where: Base-Base interactions energy: -587.776 where: short stacking energy: -256.740 Base-Backbone interact. energy: -3.063 local terms energy: -268.880921 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -78.623 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -949.866294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.866294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.666294 (E_RNA) where: Base-Base interactions energy: -529.106 where: short stacking energy: -228.148 Base-Backbone interact. energy: -0.356 local terms energy: -287.204050 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -77.567 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: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -934.397700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.397700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.397700 (E_RNA) where: Base-Base interactions energy: -523.800 where: short stacking energy: -236.045 Base-Backbone interact. energy: -1.794 local terms energy: -264.803578 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -62.783 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -68.822 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -837.100420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.100420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.100420 (E_RNA) where: Base-Base interactions energy: -460.739 where: short stacking energy: -191.919 Base-Backbone interact. energy: -1.869 local terms energy: -230.491742 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -54.081 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -819.110389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.110389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.510389 (E_RNA) where: Base-Base interactions energy: -436.314 where: short stacking energy: -180.440 Base-Backbone interact. energy: -0.575 local terms energy: -243.620603 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -59.791 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -796.949248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.949248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.149248 (E_RNA) where: Base-Base interactions energy: -446.216 where: short stacking energy: -190.124 Base-Backbone interact. energy: 1.428 local terms energy: -215.361149 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -55.255 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: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -767.462639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.462639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.062639 (E_RNA) where: Base-Base interactions energy: -436.154 where: short stacking energy: -178.650 Base-Backbone interact. energy: 0.186 local terms energy: -191.094576 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1094.447333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.447333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.847333 (E_RNA) where: Base-Base interactions energy: -639.888 where: short stacking energy: -297.002 Base-Backbone interact. energy: -0.597 local terms energy: -315.363182 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -65.911 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -45.172 tors. eta vs tors. theta energy: -89.150 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1071.280116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.280116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.080116 (E_RNA) where: Base-Base interactions energy: -638.930 where: short stacking energy: -291.950 Base-Backbone interact. energy: 1.633 local terms energy: -291.783608 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -65.816 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -88.521 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1050.883282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.883282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.683282 (E_RNA) where: Base-Base interactions energy: -642.742 where: short stacking energy: -244.589 Base-Backbone interact. energy: -1.717 local terms energy: -264.224260 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -57.304 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -63.972 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1000.633606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.633606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.233606 (E_RNA) where: Base-Base interactions energy: -569.427 where: short stacking energy: -249.063 Base-Backbone interact. energy: -0.843 local terms energy: -289.962950 where: bonds (distance) C4'-P energy: -54.177 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -63.697 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -83.079 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -991.231240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.231240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.831240 (E_RNA) where: Base-Base interactions energy: -587.445 where: short stacking energy: -251.903 Base-Backbone interact. energy: 1.319 local terms energy: -264.704826 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -69.523 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -899.860302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.860302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.660302 (E_RNA) where: Base-Base interactions energy: -513.698 where: short stacking energy: -211.259 Base-Backbone interact. energy: -0.748 local terms energy: -243.213433 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -45.237 tors. eta vs tors. theta energy: -62.497 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -874.551427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.551427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.751427 (E_RNA) where: Base-Base interactions energy: -500.521 where: short stacking energy: -217.104 Base-Backbone interact. energy: -0.488 local terms energy: -236.742453 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -62.548 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: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -840.600947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.600947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.000947 (E_RNA) where: Base-Base interactions energy: -469.489 where: short stacking energy: -191.433 Base-Backbone interact. energy: -0.634 local terms energy: -231.878671 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -57.426 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -814.446559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.446559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.446559 (E_RNA) where: Base-Base interactions energy: -453.296 where: short stacking energy: -187.389 Base-Backbone interact. energy: -0.031 local terms energy: -226.119093 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -49.848 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: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -756.024794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.024794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.024794 (E_RNA) where: Base-Base interactions energy: -409.486 where: short stacking energy: -169.666 Base-Backbone interact. energy: -1.560 local terms energy: -209.978672 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -40.598 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: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1093.238109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.238109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.238109 (E_RNA) where: Base-Base interactions energy: -623.218 where: short stacking energy: -276.322 Base-Backbone interact. energy: -0.275 local terms energy: -325.745591 where: bonds (distance) C4'-P energy: -56.760 bonds (distance) P-C4' energy: -63.942 flat angles C4'-P-C4' energy: -61.526 flat angles P-C4'-P energy: -50.970 tors. eta vs tors. theta energy: -92.548 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1067.404570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.404570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.404570 (E_RNA) where: Base-Base interactions energy: -638.763 where: short stacking energy: -282.996 Base-Backbone interact. energy: -0.866 local terms energy: -283.775169 where: bonds (distance) C4'-P energy: -58.687 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -46.284 tors. eta vs tors. theta energy: -78.056 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1034.933451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.933451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.933451 (E_RNA) where: Base-Base interactions energy: -600.845 where: short stacking energy: -242.723 Base-Backbone interact. energy: -1.997 local terms energy: -288.091170 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -63.057 flat angles C4'-P-C4' energy: -60.785 flat angles P-C4'-P energy: -42.710 tors. eta vs tors. theta energy: -79.112 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -980.552736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.552736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.352736 (E_RNA) where: Base-Base interactions energy: -555.859 where: short stacking energy: -232.575 Base-Backbone interact. energy: 0.141 local terms energy: -282.634453 where: bonds (distance) C4'-P energy: -57.219 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -65.879 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -73.113 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -966.380485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.380485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.180485 (E_RNA) where: Base-Base interactions energy: -559.121 where: short stacking energy: -253.115 Base-Backbone interact. energy: -0.747 local terms energy: -264.312585 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -62.054 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -78.141 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -928.609451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.609451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.009451 (E_RNA) where: Base-Base interactions energy: -532.663 where: short stacking energy: -239.612 Base-Backbone interact. energy: -1.040 local terms energy: -256.305755 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -70.860 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -853.659104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.659104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.459104 (E_RNA) where: Base-Base interactions energy: -461.517 where: short stacking energy: -188.551 Base-Backbone interact. energy: -1.025 local terms energy: -248.917551 where: bonds (distance) C4'-P energy: -54.048 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -842.749145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.749145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.549145 (E_RNA) where: Base-Base interactions energy: -478.317 where: short stacking energy: -185.958 Base-Backbone interact. energy: -0.384 local terms energy: -221.847899 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -53.867 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -800.211989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.211989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.211989 (E_RNA) where: Base-Base interactions energy: -461.811 where: short stacking energy: -184.907 Base-Backbone interact. energy: -0.907 local terms energy: -193.494545 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -774.830463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.830463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.230463 (E_RNA) where: Base-Base interactions energy: -416.727 where: short stacking energy: -164.782 Base-Backbone interact. energy: 1.360 local terms energy: -220.863795 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1092.327701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.327701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.727701 (E_RNA) where: Base-Base interactions energy: -628.875 where: short stacking energy: -281.943 Base-Backbone interact. energy: -0.413 local terms energy: -324.440278 where: bonds (distance) C4'-P energy: -60.301 bonds (distance) P-C4' energy: -63.345 flat angles C4'-P-C4' energy: -66.501 flat angles P-C4'-P energy: -48.406 tors. eta vs tors. theta energy: -85.887 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1097.609259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.609259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.209259 (E_RNA) where: Base-Base interactions energy: -639.674 where: short stacking energy: -285.340 Base-Backbone interact. energy: 1.174 local terms energy: -318.708622 where: bonds (distance) C4'-P energy: -58.555 bonds (distance) P-C4' energy: -59.463 flat angles C4'-P-C4' energy: -64.126 flat angles P-C4'-P energy: -47.447 tors. eta vs tors. theta energy: -89.118 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1010.760693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.760693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.760693 (E_RNA) where: Base-Base interactions energy: -595.589 where: short stacking energy: -246.872 Base-Backbone interact. energy: -1.751 local terms energy: -269.420404 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -76.150 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1028.161250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.161250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.761250 (E_RNA) where: Base-Base interactions energy: -600.850 where: short stacking energy: -235.351 Base-Backbone interact. energy: 1.048 local terms energy: -287.959627 where: bonds (distance) C4'-P energy: -62.053 bonds (distance) P-C4' energy: -60.038 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -68.626 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -998.088761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.088761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.888761 (E_RNA) where: Base-Base interactions energy: -570.844 where: short stacking energy: -241.911 Base-Backbone interact. energy: -1.946 local terms energy: -283.098069 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -48.153 tors. eta vs tors. theta energy: -75.517 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -853.588112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.588112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.388112 (E_RNA) where: Base-Base interactions energy: -476.126 where: short stacking energy: -205.050 Base-Backbone interact. energy: 1.320 local terms energy: -236.581479 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -62.898 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -825.675825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.675825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.075825 (E_RNA) where: Base-Base interactions energy: -448.761 where: short stacking energy: -189.675 Base-Backbone interact. energy: -0.941 local terms energy: -237.374008 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -834.710826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.710826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.110826 (E_RNA) where: Base-Base interactions energy: -448.850 where: short stacking energy: -198.843 Base-Backbone interact. energy: -0.869 local terms energy: -246.391932 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -60.456 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -770.425083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.425083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.625083 (E_RNA) where: Base-Base interactions energy: -421.817 where: short stacking energy: -164.908 Base-Backbone interact. energy: 1.009 local terms energy: -212.817363 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -781.070814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.070814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.870814 (E_RNA) where: Base-Base interactions energy: -433.214 where: short stacking energy: -177.053 Base-Backbone interact. energy: 0.676 local terms energy: -206.332554 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1086.901253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.901253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.901253 (E_RNA) where: Base-Base interactions energy: -632.569 where: short stacking energy: -272.284 Base-Backbone interact. energy: 1.097 local terms energy: -311.429476 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -59.269 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -49.033 tors. eta vs tors. theta energy: -88.488 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1090.144695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.144695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.144695 (E_RNA) where: Base-Base interactions energy: -632.111 where: short stacking energy: -288.079 Base-Backbone interact. energy: -0.430 local terms energy: -313.604328 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -60.018 flat angles C4'-P-C4' energy: -63.467 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -88.313 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1009.541729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.541729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.541729 (E_RNA) where: Base-Base interactions energy: -570.410 where: short stacking energy: -262.422 Base-Backbone interact. energy: -1.532 local terms energy: -293.599480 where: bonds (distance) C4'-P energy: -62.251 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -60.120 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -76.937 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1011.569468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.569468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.569468 (E_RNA) where: Base-Base interactions energy: -595.206 where: short stacking energy: -242.254 Base-Backbone interact. energy: -0.223 local terms energy: -272.139874 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -74.362 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -961.673709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.673709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.673709 (E_RNA) where: Base-Base interactions energy: -536.830 where: short stacking energy: -229.122 Base-Backbone interact. energy: -0.193 local terms energy: -280.650223 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -58.635 flat angles C4'-P-C4' energy: -57.102 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -69.111 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -841.695805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.695805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.895805 (E_RNA) where: Base-Base interactions energy: -465.345 where: short stacking energy: -203.303 Base-Backbone interact. energy: -0.288 local terms energy: -239.262963 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -54.942 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: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -819.779201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.779201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.379201 (E_RNA) where: Base-Base interactions energy: -456.205 where: short stacking energy: -181.838 Base-Backbone interact. energy: 2.833 local terms energy: -226.007262 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -59.212 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -815.225422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.225422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.225422 (E_RNA) where: Base-Base interactions energy: -454.240 where: short stacking energy: -202.318 Base-Backbone interact. energy: 4.437 local terms energy: -221.422091 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -767.147875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.147875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.147875 (E_RNA) where: Base-Base interactions energy: -411.721 where: short stacking energy: -177.634 Base-Backbone interact. energy: 1.983 local terms energy: -213.410371 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -784.497077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.497077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.697077 (E_RNA) where: Base-Base interactions energy: -442.536 where: short stacking energy: -172.077 Base-Backbone interact. energy: 4.959 local terms energy: -210.120266 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -46.240 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: 358 Temperature: 0.900000 Total energy: -1092.892400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.892400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.892400 (E_RNA) where: Base-Base interactions energy: -642.635 where: short stacking energy: -283.276 Base-Backbone interact. energy: -0.291 local terms energy: -305.966267 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -57.052 flat angles C4'-P-C4' energy: -69.266 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -86.958 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1073.085098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.085098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.685098 (E_RNA) where: Base-Base interactions energy: -629.248 where: short stacking energy: -276.262 Base-Backbone interact. energy: -0.305 local terms energy: -303.132467 where: bonds (distance) C4'-P energy: -61.595 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -45.087 tors. eta vs tors. theta energy: -79.983 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1033.044966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.044966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.044966 (E_RNA) where: Base-Base interactions energy: -592.511 where: short stacking energy: -271.085 Base-Backbone interact. energy: 2.436 local terms energy: -298.970013 where: bonds (distance) C4'-P energy: -62.521 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -58.723 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -75.275 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -983.235303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.235303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.035303 (E_RNA) where: Base-Base interactions energy: -566.370 where: short stacking energy: -225.642 Base-Backbone interact. energy: -1.522 local terms energy: -273.143202 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -62.363 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -63.313 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -960.952576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.952576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.752576 (E_RNA) where: Base-Base interactions energy: -550.885 where: short stacking energy: -242.599 Base-Backbone interact. energy: -0.762 local terms energy: -267.105802 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -60.470 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -70.453 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -859.001798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.001798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.401798 (E_RNA) where: Base-Base interactions energy: -493.351 where: short stacking energy: -214.061 Base-Backbone interact. energy: -0.946 local terms energy: -226.104829 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -52.766 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -870.130108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.130108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.930108 (E_RNA) where: Base-Base interactions energy: -498.096 where: short stacking energy: -198.017 Base-Backbone interact. energy: 3.347 local terms energy: -233.181281 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -833.824797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.824797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.824797 (E_RNA) where: Base-Base interactions energy: -473.374 where: short stacking energy: -189.168 Base-Backbone interact. energy: 3.281 local terms energy: -219.731499 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -793.928965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.928965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.328965 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -179.182 Base-Backbone interact. energy: -0.811 local terms energy: -220.657666 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -767.281602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.281602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.881602 (E_RNA) where: Base-Base interactions energy: -400.841 where: short stacking energy: -171.270 Base-Backbone interact. energy: 0.752 local terms energy: -226.791878 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1107.001655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.001655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.801655 (E_RNA) where: Base-Base interactions energy: -650.075 where: short stacking energy: -299.246 Base-Backbone interact. energy: -0.794 local terms energy: -313.932672 where: bonds (distance) C4'-P energy: -60.910 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -65.488 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -88.345 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1029.198333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.198333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.798333 (E_RNA) where: Base-Base interactions energy: -606.099 where: short stacking energy: -257.300 Base-Backbone interact. energy: -0.648 local terms energy: -282.052037 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -61.555 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -79.713 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1046.693978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.693978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.693978 (E_RNA) where: Base-Base interactions energy: -607.604 where: short stacking energy: -278.306 Base-Backbone interact. energy: -0.273 local terms energy: -294.816714 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -87.465 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -969.606292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.606292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.406292 (E_RNA) where: Base-Base interactions energy: -569.982 where: short stacking energy: -219.904 Base-Backbone interact. energy: -1.580 local terms energy: -255.844252 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -67.759 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -983.482341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.482341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.282341 (E_RNA) where: Base-Base interactions energy: -557.913 where: short stacking energy: -261.800 Base-Backbone interact. energy: 2.227 local terms energy: -285.596728 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -63.917 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -86.387 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -905.608743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.608743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.208743 (E_RNA) where: Base-Base interactions energy: -506.969 where: short stacking energy: -211.271 Base-Backbone interact. energy: -1.578 local terms energy: -256.662353 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -862.628236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.628236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.628236 (E_RNA) where: Base-Base interactions energy: -478.754 where: short stacking energy: -208.976 Base-Backbone interact. energy: -0.263 local terms energy: -239.611815 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -56.411 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -61.494 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -811.893822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.893822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.293822 (E_RNA) where: Base-Base interactions energy: -446.199 where: short stacking energy: -178.598 Base-Backbone interact. energy: -1.041 local terms energy: -226.053158 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -818.851637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.851637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.651637 (E_RNA) where: Base-Base interactions energy: -429.052 where: short stacking energy: -183.871 Base-Backbone interact. energy: 0.304 local terms energy: -247.903693 where: bonds (distance) C4'-P energy: -56.302 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -736.615819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.615819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.215819 (E_RNA) where: Base-Base interactions energy: -405.790 where: short stacking energy: -173.811 Base-Backbone interact. energy: 0.521 local terms energy: -190.946362 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1108.379782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.379782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.379782 (E_RNA) where: Base-Base interactions energy: -653.302 where: short stacking energy: -297.539 Base-Backbone interact. energy: -1.031 local terms energy: -310.046546 where: bonds (distance) C4'-P energy: -54.963 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -68.648 flat angles P-C4'-P energy: -44.645 tors. eta vs tors. theta energy: -87.983 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1031.589565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.589565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.389565 (E_RNA) where: Base-Base interactions energy: -585.786 where: short stacking energy: -256.141 Base-Backbone interact. energy: -0.498 local terms energy: -303.104795 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -60.370 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -48.275 tors. eta vs tors. theta energy: -74.062 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1048.786038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.786038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.586038 (E_RNA) where: Base-Base interactions energy: -597.838 where: short stacking energy: -286.224 Base-Backbone interact. energy: 0.226 local terms energy: -308.974359 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -60.390 flat angles C4'-P-C4' energy: -64.394 flat angles P-C4'-P energy: -45.659 tors. eta vs tors. theta energy: -85.946 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -981.892187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.892187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.692187 (E_RNA) where: Base-Base interactions energy: -576.339 where: short stacking energy: -231.391 Base-Backbone interact. energy: 1.722 local terms energy: -265.074832 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -60.282 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -73.255 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -988.594642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.594642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.394642 (E_RNA) where: Base-Base interactions energy: -561.106 where: short stacking energy: -253.548 Base-Backbone interact. energy: -0.728 local terms energy: -284.560998 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -44.142 tors. eta vs tors. theta energy: -77.646 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -876.286789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.286789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.286789 (E_RNA) where: Base-Base interactions energy: -478.076 where: short stacking energy: -200.974 Base-Backbone interact. energy: -0.044 local terms energy: -254.166819 where: bonds (distance) C4'-P energy: -60.550 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -64.976 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -847.910248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.910248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.310248 (E_RNA) where: Base-Base interactions energy: -478.311 where: short stacking energy: -192.186 Base-Backbone interact. energy: 0.411 local terms energy: -231.410185 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -53.872 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -824.094817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.094817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.494817 (E_RNA) where: Base-Base interactions energy: -459.708 where: short stacking energy: -191.324 Base-Backbone interact. energy: 0.807 local terms energy: -226.593518 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -53.155 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -808.087405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.087405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.487405 (E_RNA) where: Base-Base interactions energy: -447.962 where: short stacking energy: -185.079 Base-Backbone interact. energy: -0.935 local terms energy: -220.590264 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -56.562 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -759.942058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.942058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.742058 (E_RNA) where: Base-Base interactions energy: -423.118 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.488 local terms energy: -194.135406 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1120.591658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.591658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.591658 (E_RNA) where: Base-Base interactions energy: -650.551 where: short stacking energy: -283.209 Base-Backbone interact. energy: -0.315 local terms energy: -325.726368 where: bonds (distance) C4'-P energy: -56.468 bonds (distance) P-C4' energy: -64.251 flat angles C4'-P-C4' energy: -68.650 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -91.964 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1033.724613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.724613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.324613 (E_RNA) where: Base-Base interactions energy: -591.329 where: short stacking energy: -278.302 Base-Backbone interact. energy: -0.191 local terms energy: -301.804772 where: bonds (distance) C4'-P energy: -55.755 bonds (distance) P-C4' energy: -57.231 flat angles C4'-P-C4' energy: -65.817 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -84.586 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1021.377397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.377397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.377397 (E_RNA) where: Base-Base interactions energy: -584.192 where: short stacking energy: -249.959 Base-Backbone interact. energy: -1.579 local terms energy: -291.606801 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -67.841 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -80.182 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -968.500731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.500731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.900731 (E_RNA) where: Base-Base interactions energy: -555.757 where: short stacking energy: -238.752 Base-Backbone interact. energy: -0.768 local terms energy: -273.375676 where: bonds (distance) C4'-P energy: -58.112 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -74.937 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -983.051652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.051652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.451652 (E_RNA) where: Base-Base interactions energy: -557.504 where: short stacking energy: -234.761 Base-Backbone interact. energy: -0.404 local terms energy: -286.543784 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -66.680 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -72.391 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -915.275540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.275540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.875540 (E_RNA) where: Base-Base interactions energy: -516.983 where: short stacking energy: -207.557 Base-Backbone interact. energy: -0.675 local terms energy: -257.217790 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -63.547 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -862.223178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.223178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.823178 (E_RNA) where: Base-Base interactions energy: -505.850 where: short stacking energy: -201.629 Base-Backbone interact. energy: -1.385 local terms energy: -214.587679 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -814.716428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.716428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.516428 (E_RNA) where: Base-Base interactions energy: -455.685 where: short stacking energy: -189.759 Base-Backbone interact. energy: -0.828 local terms energy: -225.003317 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -806.116382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.116382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.516382 (E_RNA) where: Base-Base interactions energy: -455.183 where: short stacking energy: -178.904 Base-Backbone interact. energy: -1.955 local terms energy: -210.378074 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -752.291656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.291656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.691656 (E_RNA) where: Base-Base interactions energy: -402.019 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.452 local terms energy: -211.220644 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1092.635257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.635257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.635257 (E_RNA) where: Base-Base interactions energy: -640.801 where: short stacking energy: -283.443 Base-Backbone interact. energy: -0.335 local terms energy: -307.499776 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -59.468 flat angles C4'-P-C4' energy: -66.288 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -89.880 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1045.119267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.119267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.119267 (E_RNA) where: Base-Base interactions energy: -595.483 where: short stacking energy: -274.718 Base-Backbone interact. energy: 0.226 local terms energy: -305.862846 where: bonds (distance) C4'-P energy: -64.836 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -84.562 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1045.849523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.849523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.849523 (E_RNA) where: Base-Base interactions energy: -608.622 where: short stacking energy: -267.665 Base-Backbone interact. energy: 0.764 local terms energy: -293.991500 where: bonds (distance) C4'-P energy: -55.641 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -87.751 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -965.400383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.400383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.400383 (E_RNA) where: Base-Base interactions energy: -564.155 where: short stacking energy: -244.723 Base-Backbone interact. energy: -1.007 local terms energy: -256.238679 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -62.155 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -977.680238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.680238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.480238 (E_RNA) where: Base-Base interactions energy: -579.055 where: short stacking energy: -236.417 Base-Backbone interact. energy: -1.011 local terms energy: -255.414104 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -61.274 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -888.381913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.381913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.981913 (E_RNA) where: Base-Base interactions energy: -494.178 where: short stacking energy: -209.878 Base-Backbone interact. energy: -2.074 local terms energy: -251.729466 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -64.073 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -842.847428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.847428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.647428 (E_RNA) where: Base-Base interactions energy: -458.676 where: short stacking energy: -201.984 Base-Backbone interact. energy: 0.061 local terms energy: -242.032531 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -792.834775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.834775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.434775 (E_RNA) where: Base-Base interactions energy: -437.156 where: short stacking energy: -167.818 Base-Backbone interact. energy: 0.603 local terms energy: -215.881182 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -764.242157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.242157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.242157 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -165.245 Base-Backbone interact. energy: -1.315 local terms energy: -196.622805 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -787.275373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.275373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.275373 (E_RNA) where: Base-Base interactions energy: -411.228 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.559 local terms energy: -231.489025 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1103.565549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.565549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.565549 (E_RNA) where: Base-Base interactions energy: -654.612 where: short stacking energy: -304.799 Base-Backbone interact. energy: 0.073 local terms energy: -305.025852 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -42.609 tors. eta vs tors. theta energy: -93.698 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1077.130497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.130497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.130497 (E_RNA) where: Base-Base interactions energy: -619.908 where: short stacking energy: -273.312 Base-Backbone interact. energy: -1.741 local terms energy: -311.481302 where: bonds (distance) C4'-P energy: -63.023 bonds (distance) P-C4' energy: -58.725 flat angles C4'-P-C4' energy: -63.833 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -83.984 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1035.529301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.529301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.329301 (E_RNA) where: Base-Base interactions energy: -589.526 where: short stacking energy: -262.794 Base-Backbone interact. energy: -1.243 local terms energy: -302.560678 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -87.350 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -981.877579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.877579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.877579 (E_RNA) where: Base-Base interactions energy: -578.582 where: short stacking energy: -252.928 Base-Backbone interact. energy: 0.018 local terms energy: -259.313625 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -72.935 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -935.145154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.145154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.745154 (E_RNA) where: Base-Base interactions energy: -516.622 where: short stacking energy: -231.350 Base-Backbone interact. energy: -0.237 local terms energy: -277.886251 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -63.641 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -74.977 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -868.728314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.728314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.728314 (E_RNA) where: Base-Base interactions energy: -481.680 where: short stacking energy: -206.074 Base-Backbone interact. energy: 0.413 local terms energy: -243.461269 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -58.889 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -847.730513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.730513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.330513 (E_RNA) where: Base-Base interactions energy: -459.680 where: short stacking energy: -194.344 Base-Backbone interact. energy: -0.594 local terms energy: -247.056891 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -58.261 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -802.829304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.829304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.629304 (E_RNA) where: Base-Base interactions energy: -445.152 where: short stacking energy: -184.400 Base-Backbone interact. energy: -0.753 local terms energy: -214.725102 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -781.457650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.457650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.457650 (E_RNA) where: Base-Base interactions energy: -412.422 where: short stacking energy: -172.900 Base-Backbone interact. energy: -0.208 local terms energy: -233.827995 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -47.877 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: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -760.603273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.603273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.003273 (E_RNA) where: Base-Base interactions energy: -411.911 where: short stacking energy: -172.437 Base-Backbone interact. energy: -0.419 local terms energy: -209.673419 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1104.311729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.311729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.311729 (E_RNA) where: Base-Base interactions energy: -636.629 where: short stacking energy: -277.151 Base-Backbone interact. energy: -0.335 local terms energy: -323.346879 where: bonds (distance) C4'-P energy: -65.485 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -89.284 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1074.831619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.831619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.431619 (E_RNA) where: Base-Base interactions energy: -633.171 where: short stacking energy: -281.751 Base-Backbone interact. energy: -0.889 local terms energy: -300.371410 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -68.296 flat angles P-C4'-P energy: -46.025 tors. eta vs tors. theta energy: -88.607 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1001.331060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.331060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.331060 (E_RNA) where: Base-Base interactions energy: -582.421 where: short stacking energy: -259.599 Base-Backbone interact. energy: 1.387 local terms energy: -276.297048 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -58.908 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -80.353 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -976.190812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.190812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.990812 (E_RNA) where: Base-Base interactions energy: -573.020 where: short stacking energy: -245.623 Base-Backbone interact. energy: -1.229 local terms energy: -259.742087 where: bonds (distance) C4'-P energy: -51.491 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -42.219 tors. eta vs tors. theta energy: -68.634 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -893.837994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.837994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.237994 (E_RNA) where: Base-Base interactions energy: -506.462 where: short stacking energy: -207.439 Base-Backbone interact. energy: -1.059 local terms energy: -247.716524 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -42.647 tors. eta vs tors. theta energy: -56.915 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -958.871992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.871992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.671992 (E_RNA) where: Base-Base interactions energy: -545.460 where: short stacking energy: -247.673 Base-Backbone interact. energy: 7.052 local terms energy: -278.263608 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -63.585 flat angles P-C4'-P energy: -44.180 tors. eta vs tors. theta energy: -70.187 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -808.392393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.392393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.192393 (E_RNA) where: Base-Base interactions energy: -446.480 where: short stacking energy: -169.286 Base-Backbone interact. energy: -1.609 local terms energy: -218.102767 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -852.150211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.150211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.150211 (E_RNA) where: Base-Base interactions energy: -455.684 where: short stacking energy: -189.145 Base-Backbone interact. energy: 1.988 local terms energy: -254.454127 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -55.473 flat angles C4'-P-C4' energy: -59.396 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -791.583708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.583708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.983708 (E_RNA) where: Base-Base interactions energy: -440.239 where: short stacking energy: -185.421 Base-Backbone interact. energy: -1.090 local terms energy: -220.655207 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -795.787224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.787224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.587224 (E_RNA) where: Base-Base interactions energy: -438.120 where: short stacking energy: -175.744 Base-Backbone interact. energy: 1.102 local terms energy: -216.568434 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1109.051155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.051155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.451155 (E_RNA) where: Base-Base interactions energy: -654.582 where: short stacking energy: -298.056 Base-Backbone interact. energy: -0.413 local terms energy: -315.456425 where: bonds (distance) C4'-P energy: -57.374 bonds (distance) P-C4' energy: -57.329 flat angles C4'-P-C4' energy: -65.616 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -92.172 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1076.495366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.495366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.495366 (E_RNA) where: Base-Base interactions energy: -617.549 where: short stacking energy: -279.241 Base-Backbone interact. energy: -0.821 local terms energy: -314.125722 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -59.241 flat angles C4'-P-C4' energy: -65.943 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -90.074 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1022.309391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.309391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.909391 (E_RNA) where: Base-Base interactions energy: -587.191 where: short stacking energy: -263.631 Base-Backbone interact. energy: -0.582 local terms energy: -294.136298 where: bonds (distance) C4'-P energy: -56.249 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -80.579 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1011.945006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.945006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.345006 (E_RNA) where: Base-Base interactions energy: -596.429 where: short stacking energy: -264.141 Base-Backbone interact. energy: -0.459 local terms energy: -276.457764 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -79.535 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -905.993468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.993468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.993468 (E_RNA) where: Base-Base interactions energy: -486.066 where: short stacking energy: -216.056 Base-Backbone interact. energy: -0.417 local terms energy: -275.510915 where: bonds (distance) C4'-P energy: -54.921 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -64.633 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -993.798372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.798372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.398372 (E_RNA) where: Base-Base interactions energy: -559.225 where: short stacking energy: -257.039 Base-Backbone interact. energy: 1.246 local terms energy: -295.419119 where: bonds (distance) C4'-P energy: -63.051 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -61.773 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -83.700 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -824.478438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.478438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.078438 (E_RNA) where: Base-Base interactions energy: -458.671 where: short stacking energy: -192.330 Base-Backbone interact. energy: 0.764 local terms energy: -226.171074 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -895.266965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.266965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.466965 (E_RNA) where: Base-Base interactions energy: -505.727 where: short stacking energy: -203.831 Base-Backbone interact. energy: -0.301 local terms energy: -252.439174 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -34.028 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: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -791.094615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.094615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.294615 (E_RNA) where: Base-Base interactions energy: -442.236 where: short stacking energy: -176.103 Base-Backbone interact. energy: -0.223 local terms energy: -211.835642 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -53.399 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: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -749.884614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.884614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.684614 (E_RNA) where: Base-Base interactions energy: -390.484 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.577 local terms energy: -225.623007 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1098.764795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.764795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.764795 (E_RNA) where: Base-Base interactions energy: -639.082 where: short stacking energy: -279.346 Base-Backbone interact. energy: -0.333 local terms energy: -315.349951 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -56.831 flat angles C4'-P-C4' energy: -65.677 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -95.561 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1072.450402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.450402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.450402 (E_RNA) where: Base-Base interactions energy: -632.893 where: short stacking energy: -274.386 Base-Backbone interact. energy: -0.400 local terms energy: -295.158243 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -66.199 flat angles P-C4'-P energy: -46.414 tors. eta vs tors. theta energy: -84.819 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1020.176935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.176935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.176935 (E_RNA) where: Base-Base interactions energy: -580.293 where: short stacking energy: -269.330 Base-Backbone interact. energy: -0.436 local terms energy: -295.447846 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -63.213 flat angles C4'-P-C4' energy: -58.524 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -80.550 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -988.019890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.019890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.019890 (E_RNA) where: Base-Base interactions energy: -581.676 where: short stacking energy: -259.496 Base-Backbone interact. energy: -0.397 local terms energy: -261.946918 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -72.741 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -980.170593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.170593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.970593 (E_RNA) where: Base-Base interactions energy: -550.048 where: short stacking energy: -251.085 Base-Backbone interact. energy: -0.382 local terms energy: -287.540195 where: bonds (distance) C4'-P energy: -59.409 bonds (distance) P-C4' energy: -59.043 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -75.640 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -873.411438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.411438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.211438 (E_RNA) where: Base-Base interactions energy: -477.556 where: short stacking energy: -212.807 Base-Backbone interact. energy: -0.523 local terms energy: -253.132340 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -61.769 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -58.238 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -850.848951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.848951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.448951 (E_RNA) where: Base-Base interactions energy: -471.010 where: short stacking energy: -200.661 Base-Backbone interact. energy: -0.951 local terms energy: -238.488235 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -54.642 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -793.476620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.476620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.876620 (E_RNA) where: Base-Base interactions energy: -434.583 where: short stacking energy: -170.298 Base-Backbone interact. energy: 3.664 local terms energy: -223.958144 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -773.762280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.762280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.762280 (E_RNA) where: Base-Base interactions energy: -403.152 where: short stacking energy: -168.317 Base-Backbone interact. energy: 3.063 local terms energy: -229.672514 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -58.751 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -750.704942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.704942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.104942 (E_RNA) where: Base-Base interactions energy: -411.285 where: short stacking energy: -160.428 Base-Backbone interact. energy: 2.351 local terms energy: -203.170909 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1102.179455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.179455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.179455 (E_RNA) where: Base-Base interactions energy: -645.971 where: short stacking energy: -279.704 Base-Backbone interact. energy: 2.873 local terms energy: -315.081462 where: bonds (distance) C4'-P energy: -56.102 bonds (distance) P-C4' energy: -61.818 flat angles C4'-P-C4' energy: -66.432 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -87.452 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1052.886414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.886414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.886414 (E_RNA) where: Base-Base interactions energy: -610.613 where: short stacking energy: -267.185 Base-Backbone interact. energy: -0.936 local terms energy: -297.337755 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -58.590 flat angles C4'-P-C4' energy: -63.187 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -83.636 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1025.215008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.215008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.215008 (E_RNA) where: Base-Base interactions energy: -594.516 where: short stacking energy: -245.999 Base-Backbone interact. energy: -0.171 local terms energy: -286.527655 where: bonds (distance) C4'-P energy: -57.741 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -59.666 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -79.540 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1008.434707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.434707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.434707 (E_RNA) where: Base-Base interactions energy: -590.306 where: short stacking energy: -257.347 Base-Backbone interact. energy: -1.703 local terms energy: -272.425355 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -78.693 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -990.776128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.776128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.576128 (E_RNA) where: Base-Base interactions energy: -580.839 where: short stacking energy: -241.837 Base-Backbone interact. energy: -0.359 local terms energy: -267.378924 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -62.646 flat angles P-C4'-P energy: -47.204 tors. eta vs tors. theta energy: -74.689 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -918.762605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.762605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.962605 (E_RNA) where: Base-Base interactions energy: -519.661 where: short stacking energy: -230.313 Base-Backbone interact. energy: -1.831 local terms energy: -260.470786 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -71.544 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -845.784134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.784134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.584134 (E_RNA) where: Base-Base interactions energy: -462.334 where: short stacking energy: -192.872 Base-Backbone interact. energy: -0.679 local terms energy: -240.572057 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -770.165490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.165490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.965490 (E_RNA) where: Base-Base interactions energy: -426.152 where: short stacking energy: -175.343 Base-Backbone interact. energy: 1.080 local terms energy: -202.894016 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -805.161699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.161699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.961699 (E_RNA) where: Base-Base interactions energy: -441.164 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.361 local terms energy: -221.436741 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -770.857009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.857009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.857009 (E_RNA) where: Base-Base interactions energy: -423.135 where: short stacking energy: -172.182 Base-Backbone interact. energy: 0.587 local terms energy: -204.309427 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1071.094316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.094316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.694316 (E_RNA) where: Base-Base interactions energy: -634.006 where: short stacking energy: -265.397 Base-Backbone interact. energy: -1.531 local terms energy: -295.157092 where: bonds (distance) C4'-P energy: -58.360 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -61.101 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -80.229 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1082.816040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.816040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.416040 (E_RNA) where: Base-Base interactions energy: -627.173 where: short stacking energy: -296.293 Base-Backbone interact. energy: -0.157 local terms energy: -315.086884 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -67.397 flat angles P-C4'-P energy: -43.610 tors. eta vs tors. theta energy: -94.475 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1016.316585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.316585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.116585 (E_RNA) where: Base-Base interactions energy: -591.922 where: short stacking energy: -266.661 Base-Backbone interact. energy: -1.832 local terms energy: -280.361835 where: bonds (distance) C4'-P energy: -59.847 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -80.277 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -997.623208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.623208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.423208 (E_RNA) where: Base-Base interactions energy: -574.466 where: short stacking energy: -267.459 Base-Backbone interact. energy: 1.363 local terms energy: -282.320164 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -85.176 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -918.270976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.270976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.070976 (E_RNA) where: Base-Base interactions energy: -523.237 where: short stacking energy: -220.884 Base-Backbone interact. energy: -0.125 local terms energy: -252.709025 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -60.056 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -954.479021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.479021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.879021 (E_RNA) where: Base-Base interactions energy: -556.037 where: short stacking energy: -236.237 Base-Backbone interact. energy: 1.829 local terms energy: -261.671641 where: bonds (distance) C4'-P energy: -53.721 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -70.928 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -883.785943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.785943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.385943 (E_RNA) where: Base-Base interactions energy: -499.586 where: short stacking energy: -219.995 Base-Backbone interact. energy: -1.121 local terms energy: -242.679522 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -69.798 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -816.466621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.466621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.466621 (E_RNA) where: Base-Base interactions energy: -451.523 where: short stacking energy: -182.593 Base-Backbone interact. energy: -0.697 local terms energy: -229.246798 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -54.386 Dist. restrs. and SS energy: -135.000 (S_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: 368 Temperature: 1.300000 Total energy: -776.689879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.689879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.489879 (E_RNA) where: Base-Base interactions energy: -417.996 where: short stacking energy: -179.151 Base-Backbone interact. energy: -0.377 local terms energy: -225.116458 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -735.107897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.107897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.507897 (E_RNA) where: Base-Base interactions energy: -402.979 where: short stacking energy: -146.504 Base-Backbone interact. energy: -1.118 local terms energy: -192.410844 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1074.333070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.333070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.133070 (E_RNA) where: Base-Base interactions energy: -610.422 where: short stacking energy: -277.050 Base-Backbone interact. energy: 0.552 local terms energy: -322.263555 where: bonds (distance) C4'-P energy: -57.807 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -69.261 flat angles P-C4'-P energy: -47.649 tors. eta vs tors. theta energy: -90.289 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1080.232487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.232487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.232487 (E_RNA) where: Base-Base interactions energy: -630.447 where: short stacking energy: -291.074 Base-Backbone interact. energy: -0.926 local terms energy: -304.858913 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -62.992 flat angles P-C4'-P energy: -45.631 tors. eta vs tors. theta energy: -86.200 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1012.234984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.234984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.034984 (E_RNA) where: Base-Base interactions energy: -591.842 where: short stacking energy: -251.517 Base-Backbone interact. energy: 1.089 local terms energy: -279.282636 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -48.582 tors. eta vs tors. theta energy: -75.161 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -995.511305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.511305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.511305 (E_RNA) where: Base-Base interactions energy: -573.624 where: short stacking energy: -258.508 Base-Backbone interact. energy: -0.346 local terms energy: -277.541225 where: bonds (distance) C4'-P energy: -56.683 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -78.455 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -915.934506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.934506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.734506 (E_RNA) where: Base-Base interactions energy: -522.593 where: short stacking energy: -235.148 Base-Backbone interact. energy: -0.509 local terms energy: -250.632491 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -46.209 tors. eta vs tors. theta energy: -56.513 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -976.937885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.937885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.937885 (E_RNA) where: Base-Base interactions energy: -552.947 where: short stacking energy: -232.891 Base-Backbone interact. energy: 0.009 local terms energy: -279.999930 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -63.238 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -74.484 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -876.225703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.225703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.825703 (E_RNA) where: Base-Base interactions energy: -484.929 where: short stacking energy: -205.992 Base-Backbone interact. energy: -0.129 local terms energy: -250.767241 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -60.088 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -60.568 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -773.871878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.871878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.671878 (E_RNA) where: Base-Base interactions energy: -428.184 where: short stacking energy: -172.155 Base-Backbone interact. energy: -0.815 local terms energy: -202.673286 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -791.868282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.868282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.468282 (E_RNA) where: Base-Base interactions energy: -420.846 where: short stacking energy: -169.332 Base-Backbone interact. energy: 0.157 local terms energy: -230.779022 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -747.018467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.018467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.418467 (E_RNA) where: Base-Base interactions energy: -406.095 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.079 local terms energy: -202.243884 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1091.627589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.627589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.627589 (E_RNA) where: Base-Base interactions energy: -639.713 where: short stacking energy: -280.999 Base-Backbone interact. energy: -0.988 local terms energy: -306.926783 where: bonds (distance) C4'-P energy: -54.766 bonds (distance) P-C4' energy: -53.019 flat angles C4'-P-C4' energy: -62.835 flat angles P-C4'-P energy: -51.912 tors. eta vs tors. theta energy: -84.394 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1078.678133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.678133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.478133 (E_RNA) where: Base-Base interactions energy: -634.121 where: short stacking energy: -272.893 Base-Backbone interact. energy: -0.555 local terms energy: -301.802523 where: bonds (distance) C4'-P energy: -59.567 bonds (distance) P-C4' energy: -58.752 flat angles C4'-P-C4' energy: -61.273 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -80.697 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1031.495975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.495975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.495975 (E_RNA) where: Base-Base interactions energy: -582.593 where: short stacking energy: -269.079 Base-Backbone interact. energy: 0.790 local terms energy: -305.693265 where: bonds (distance) C4'-P energy: -53.029 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -64.533 flat angles P-C4'-P energy: -45.016 tors. eta vs tors. theta energy: -86.049 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -998.549448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.549448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.349448 (E_RNA) where: Base-Base interactions energy: -574.916 where: short stacking energy: -259.068 Base-Backbone interact. energy: -0.869 local terms energy: -280.564369 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -61.760 flat angles P-C4'-P energy: -41.372 tors. eta vs tors. theta energy: -66.299 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -981.563971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.563971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.363971 (E_RNA) where: Base-Base interactions energy: -558.668 where: short stacking energy: -241.951 Base-Backbone interact. energy: -0.271 local terms energy: -280.424973 where: bonds (distance) C4'-P energy: -53.446 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -69.975 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -919.290030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.290030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.090030 (E_RNA) where: Base-Base interactions energy: -533.562 where: short stacking energy: -219.546 Base-Backbone interact. energy: -0.501 local terms energy: -243.027184 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -58.371 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -856.729577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.729577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.529577 (E_RNA) where: Base-Base interactions energy: -483.122 where: short stacking energy: -199.703 Base-Backbone interact. energy: -0.430 local terms energy: -230.977627 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -57.549 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -778.320782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.320782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.320782 (E_RNA) where: Base-Base interactions energy: -430.258 where: short stacking energy: -168.340 Base-Backbone interact. energy: 0.260 local terms energy: -204.322940 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -768.892799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.892799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.692799 (E_RNA) where: Base-Base interactions energy: -424.483 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.614 local terms energy: -201.596536 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -767.149340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.149340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.949340 (E_RNA) where: Base-Base interactions energy: -418.229 where: short stacking energy: -169.503 Base-Backbone interact. energy: 0.071 local terms energy: -206.791201 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1101.115432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.115432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.915432 (E_RNA) where: Base-Base interactions energy: -650.505 where: short stacking energy: -291.503 Base-Backbone interact. energy: -0.804 local terms energy: -307.606660 where: bonds (distance) C4'-P energy: -59.801 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -97.568 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1058.090258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.090258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.090258 (E_RNA) where: Base-Base interactions energy: -604.780 where: short stacking energy: -275.720 Base-Backbone interact. energy: -0.337 local terms energy: -308.973825 where: bonds (distance) C4'-P energy: -59.225 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -63.602 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -85.379 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1038.184807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.184807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.184807 (E_RNA) where: Base-Base interactions energy: -590.946 where: short stacking energy: -262.728 Base-Backbone interact. energy: -0.300 local terms energy: -302.938919 where: bonds (distance) C4'-P energy: -54.864 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -67.728 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -85.106 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1005.944028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.944028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.944028 (E_RNA) where: Base-Base interactions energy: -585.157 where: short stacking energy: -260.326 Base-Backbone interact. energy: 1.045 local terms energy: -277.832304 where: bonds (distance) C4'-P energy: -60.902 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -77.541 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -977.887258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.887258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.487258 (E_RNA) where: Base-Base interactions energy: -565.167 where: short stacking energy: -236.935 Base-Backbone interact. energy: -0.722 local terms energy: -271.598670 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -66.626 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -70.251 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -940.984704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.984704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.784704 (E_RNA) where: Base-Base interactions energy: -528.201 where: short stacking energy: -238.674 Base-Backbone interact. energy: -0.485 local terms energy: -270.098937 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -57.551 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -74.369 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -839.433727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.433727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.633727 (E_RNA) where: Base-Base interactions energy: -479.659 where: short stacking energy: -193.688 Base-Backbone interact. energy: -0.329 local terms energy: -222.646193 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -788.933011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.933011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.933011 (E_RNA) where: Base-Base interactions energy: -410.694 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.522 local terms energy: -233.716781 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -768.615008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.615008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.415008 (E_RNA) where: Base-Base interactions energy: -409.918 where: short stacking energy: -170.898 Base-Backbone interact. energy: 0.413 local terms energy: -216.910495 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -775.981137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.981137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.581137 (E_RNA) where: Base-Base interactions energy: -429.588 where: short stacking energy: -178.561 Base-Backbone interact. energy: -0.480 local terms energy: -205.513268 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1105.897915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.897915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.897915 (E_RNA) where: Base-Base interactions energy: -646.044 where: short stacking energy: -299.570 Base-Backbone interact. energy: -0.086 local terms energy: -315.767194 where: bonds (distance) C4'-P energy: -56.900 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -66.794 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -92.167 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1049.954146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.954146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.954146 (E_RNA) where: Base-Base interactions energy: -611.823 where: short stacking energy: -267.694 Base-Backbone interact. energy: -1.280 local terms energy: -292.851074 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -60.141 flat angles C4'-P-C4' energy: -61.113 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -83.043 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1007.107033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.107033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.307033 (E_RNA) where: Base-Base interactions energy: -601.684 where: short stacking energy: -276.320 Base-Backbone interact. energy: -0.386 local terms energy: -268.236762 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -56.933 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -77.083 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1037.361209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.361209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.161209 (E_RNA) where: Base-Base interactions energy: -609.327 where: short stacking energy: -262.335 Base-Backbone interact. energy: 1.472 local terms energy: -287.305260 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -65.534 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -87.403 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -968.382621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.382621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.982621 (E_RNA) where: Base-Base interactions energy: -557.782 where: short stacking energy: -246.165 Base-Backbone interact. energy: -1.086 local terms energy: -269.114673 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -59.131 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -75.524 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -882.228133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.228133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.228133 (E_RNA) where: Base-Base interactions energy: -497.461 where: short stacking energy: -210.437 Base-Backbone interact. energy: -0.199 local terms energy: -240.567567 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -59.109 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -858.382280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.382280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.782280 (E_RNA) where: Base-Base interactions energy: -479.253 where: short stacking energy: -202.794 Base-Backbone interact. energy: -1.391 local terms energy: -239.138220 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -55.395 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -782.030237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.030237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.430237 (E_RNA) where: Base-Base interactions energy: -434.600 where: short stacking energy: -168.205 Base-Backbone interact. energy: 1.404 local terms energy: -210.234610 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -792.489645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.489645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.889645 (E_RNA) where: Base-Base interactions energy: -440.967 where: short stacking energy: -174.768 Base-Backbone interact. energy: 2.409 local terms energy: -215.331143 where: bonds (distance) C4'-P energy: -59.404 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -767.344516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.344516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.944516 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -173.647 Base-Backbone interact. energy: -1.481 local terms energy: -202.941084 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1099.619657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.619657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.419657 (E_RNA) where: Base-Base interactions energy: -635.189 where: short stacking energy: -261.741 Base-Backbone interact. energy: -0.549 local terms energy: -321.682086 where: bonds (distance) C4'-P energy: -62.432 bonds (distance) P-C4' energy: -66.921 flat angles C4'-P-C4' energy: -61.376 flat angles P-C4'-P energy: -48.373 tors. eta vs tors. theta energy: -82.580 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1063.859300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.859300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.859300 (E_RNA) where: Base-Base interactions energy: -618.241 where: short stacking energy: -276.111 Base-Backbone interact. energy: -0.283 local terms energy: -301.334770 where: bonds (distance) C4'-P energy: -62.032 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -61.170 flat angles P-C4'-P energy: -45.925 tors. eta vs tors. theta energy: -80.215 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1026.513552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.513552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.313552 (E_RNA) where: Base-Base interactions energy: -589.085 where: short stacking energy: -257.099 Base-Backbone interact. energy: 0.723 local terms energy: -295.951696 where: bonds (distance) C4'-P energy: -52.337 bonds (distance) P-C4' energy: -60.306 flat angles C4'-P-C4' energy: -62.786 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -79.044 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1002.443493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.443493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.643493 (E_RNA) where: Base-Base interactions energy: -589.363 where: short stacking energy: -248.350 Base-Backbone interact. energy: -0.928 local terms energy: -275.352866 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -60.477 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -76.621 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: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -984.050569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.050569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.850569 (E_RNA) where: Base-Base interactions energy: -562.254 where: short stacking energy: -241.794 Base-Backbone interact. energy: 0.809 local terms energy: -280.405904 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -65.226 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -81.761 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -940.240905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.240905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.440905 (E_RNA) where: Base-Base interactions energy: -554.750 where: short stacking energy: -227.657 Base-Backbone interact. energy: -0.808 local terms energy: -247.882345 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -61.422 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: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -867.682783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.682783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.482783 (E_RNA) where: Base-Base interactions energy: -484.931 where: short stacking energy: -198.967 Base-Backbone interact. energy: -0.346 local terms energy: -240.206275 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -56.737 flat angles P-C4'-P energy: -45.965 tors. eta vs tors. theta energy: -64.097 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -806.170147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.170147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.770147 (E_RNA) where: Base-Base interactions energy: -445.398 where: short stacking energy: -180.169 Base-Backbone interact. energy: 0.233 local terms energy: -220.604742 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -769.615140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.615140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.615140 (E_RNA) where: Base-Base interactions energy: -416.680 where: short stacking energy: -170.872 Base-Backbone interact. energy: 0.928 local terms energy: -209.862375 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -55.256 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -738.530315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.530315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.730315 (E_RNA) where: Base-Base interactions energy: -409.545 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.402 local terms energy: -191.783755 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1089.477677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.477677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.277677 (E_RNA) where: Base-Base interactions energy: -654.081 where: short stacking energy: -289.892 Base-Backbone interact. energy: -1.438 local terms energy: -291.758065 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -67.266 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -78.246 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1055.608500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.608500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.408500 (E_RNA) where: Base-Base interactions energy: -614.130 where: short stacking energy: -277.522 Base-Backbone interact. energy: -1.586 local terms energy: -297.691945 where: bonds (distance) C4'-P energy: -56.794 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -88.943 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1035.587835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.587835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.387835 (E_RNA) where: Base-Base interactions energy: -594.917 where: short stacking energy: -276.059 Base-Backbone interact. energy: -0.758 local terms energy: -297.712803 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -71.298 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -92.529 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1040.335015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.335015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.335015 (E_RNA) where: Base-Base interactions energy: -586.586 where: short stacking energy: -255.207 Base-Backbone interact. energy: 0.310 local terms energy: -310.058605 where: bonds (distance) C4'-P energy: -58.286 bonds (distance) P-C4' energy: -56.816 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -47.649 tors. eta vs tors. theta energy: -86.638 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -992.111972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.111972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.311972 (E_RNA) where: Base-Base interactions energy: -576.933 where: short stacking energy: -240.013 Base-Backbone interact. energy: 0.518 local terms energy: -278.897599 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -81.572 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -950.536283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.536283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.336283 (E_RNA) where: Base-Base interactions energy: -548.980 where: short stacking energy: -240.996 Base-Backbone interact. energy: -0.842 local terms energy: -258.514018 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -58.681 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -75.866 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -841.415919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.415919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.215919 (E_RNA) where: Base-Base interactions energy: -469.312 where: short stacking energy: -197.428 Base-Backbone interact. energy: 1.828 local terms energy: -231.731556 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -822.002438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.002438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.002438 (E_RNA) where: Base-Base interactions energy: -450.915 where: short stacking energy: -178.959 Base-Backbone interact. energy: -0.824 local terms energy: -226.263499 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -763.041222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.041222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.041222 (E_RNA) where: Base-Base interactions energy: -410.225 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.296 local terms energy: -217.519813 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -763.824043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.824043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.424043 (E_RNA) where: Base-Base interactions energy: -416.810 where: short stacking energy: -167.816 Base-Backbone interact. energy: 0.119 local terms energy: -206.732387 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1096.543673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.543673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.543673 (E_RNA) where: Base-Base interactions energy: -651.973 where: short stacking energy: -285.232 Base-Backbone interact. energy: -0.182 local terms energy: -300.388276 where: bonds (distance) C4'-P energy: -58.455 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -65.120 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -80.229 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1052.066878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.066878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.066878 (E_RNA) where: Base-Base interactions energy: -617.357 where: short stacking energy: -268.452 Base-Backbone interact. energy: -0.607 local terms energy: -290.102184 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -66.558 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -81.167 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1050.284738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.284738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.284738 (E_RNA) where: Base-Base interactions energy: -593.613 where: short stacking energy: -271.083 Base-Backbone interact. energy: -0.683 local terms energy: -311.988631 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -65.086 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -91.633 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -994.255155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.255155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.255155 (E_RNA) where: Base-Base interactions energy: -569.853 where: short stacking energy: -253.141 Base-Backbone interact. energy: -0.436 local terms energy: -279.966336 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -67.362 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -76.478 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -972.485131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.485131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.485131 (E_RNA) where: Base-Base interactions energy: -559.645 where: short stacking energy: -250.986 Base-Backbone interact. energy: 0.680 local terms energy: -269.520369 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -79.950 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -923.539358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.539358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.739358 (E_RNA) where: Base-Base interactions energy: -540.778 where: short stacking energy: -252.272 Base-Backbone interact. energy: 3.032 local terms energy: -248.993451 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -66.962 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -828.440166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.440166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.840166 (E_RNA) where: Base-Base interactions energy: -443.257 where: short stacking energy: -193.448 Base-Backbone interact. energy: -1.124 local terms energy: -245.458719 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -39.361 tors. eta vs tors. theta energy: -58.125 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -790.238326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.238326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.038326 (E_RNA) where: Base-Base interactions energy: -431.572 where: short stacking energy: -184.531 Base-Backbone interact. energy: 0.851 local terms energy: -217.317742 where: bonds (distance) C4'-P energy: -48.487 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -54.969 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -775.165480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.165480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.365480 (E_RNA) where: Base-Base interactions energy: -405.955 where: short stacking energy: -162.057 Base-Backbone interact. energy: -1.297 local terms energy: -231.113743 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -46.843 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: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -753.329730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.329730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.929730 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.899 local terms energy: -194.750075 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1103.749583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.749583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.549583 (E_RNA) where: Base-Base interactions energy: -637.834 where: short stacking energy: -289.228 Base-Backbone interact. energy: -1.420 local terms energy: -322.295032 where: bonds (distance) C4'-P energy: -57.542 bonds (distance) P-C4' energy: -65.909 flat angles C4'-P-C4' energy: -65.748 flat angles P-C4'-P energy: -44.352 tors. eta vs tors. theta energy: -88.743 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1072.408899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.408899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.208899 (E_RNA) where: Base-Base interactions energy: -627.269 where: short stacking energy: -282.207 Base-Backbone interact. energy: -0.374 local terms energy: -302.565893 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -64.957 flat angles C4'-P-C4' energy: -61.306 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -86.908 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1042.502178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.502178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.102178 (E_RNA) where: Base-Base interactions energy: -600.082 where: short stacking energy: -275.806 Base-Backbone interact. energy: -0.953 local terms energy: -301.067462 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -61.073 flat angles C4'-P-C4' energy: -69.428 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -82.746 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1008.923801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.923801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.523801 (E_RNA) where: Base-Base interactions energy: -573.143 where: short stacking energy: -265.170 Base-Backbone interact. energy: -0.413 local terms energy: -294.967323 where: bonds (distance) C4'-P energy: -61.802 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -59.014 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -85.327 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -949.806042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.806042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.406042 (E_RNA) where: Base-Base interactions energy: -538.476 where: short stacking energy: -245.107 Base-Backbone interact. energy: -0.423 local terms energy: -270.506410 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -61.618 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -77.772 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -912.819189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.819189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.619189 (E_RNA) where: Base-Base interactions energy: -524.201 where: short stacking energy: -216.950 Base-Backbone interact. energy: 4.565 local terms energy: -250.983816 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -63.839 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -822.344252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.344252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.344252 (E_RNA) where: Base-Base interactions energy: -441.231 where: short stacking energy: -192.963 Base-Backbone interact. energy: 1.282 local terms energy: -238.394707 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -58.463 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -767.819762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.819762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.619762 (E_RNA) where: Base-Base interactions energy: -417.953 where: short stacking energy: -186.716 Base-Backbone interact. energy: -1.730 local terms energy: -214.936673 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -43.096 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: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -776.575586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.575586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.975586 (E_RNA) where: Base-Base interactions energy: -433.952 where: short stacking energy: -182.657 Base-Backbone interact. energy: -0.704 local terms energy: -203.319087 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -751.595832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.595832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.395832 (E_RNA) where: Base-Base interactions energy: -417.907 where: short stacking energy: -166.641 Base-Backbone interact. energy: -1.016 local terms energy: -190.472938 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1104.845538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.845538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.845538 (E_RNA) where: Base-Base interactions energy: -640.976 where: short stacking energy: -278.231 Base-Backbone interact. energy: -1.576 local terms energy: -318.293890 where: bonds (distance) C4'-P energy: -58.733 bonds (distance) P-C4' energy: -60.901 flat angles C4'-P-C4' energy: -67.923 flat angles P-C4'-P energy: -46.507 tors. eta vs tors. theta energy: -84.231 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1064.680859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.680859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.280859 (E_RNA) where: Base-Base interactions energy: -639.757 where: short stacking energy: -278.019 Base-Backbone interact. energy: -0.515 local terms energy: -284.009209 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -54.351 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -84.216 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1029.207504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.207504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.207504 (E_RNA) where: Base-Base interactions energy: -606.123 where: short stacking energy: -271.192 Base-Backbone interact. energy: 0.339 local terms energy: -279.424344 where: bonds (distance) C4'-P energy: -56.528 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -77.792 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -999.786485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.786485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.186485 (E_RNA) where: Base-Base interactions energy: -580.084 where: short stacking energy: -261.009 Base-Backbone interact. energy: -0.708 local terms energy: -280.394832 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -82.613 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -894.092186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.092186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.092186 (E_RNA) where: Base-Base interactions energy: -488.687 where: short stacking energy: -221.190 Base-Backbone interact. energy: 1.551 local terms energy: -262.956060 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -65.368 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -915.382658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.382658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.982658 (E_RNA) where: Base-Base interactions energy: -514.343 where: short stacking energy: -216.462 Base-Backbone interact. energy: -2.850 local terms energy: -257.789512 where: bonds (distance) C4'-P energy: -55.956 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -58.499 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -822.018442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.018442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.418442 (E_RNA) where: Base-Base interactions energy: -442.255 where: short stacking energy: -192.922 Base-Backbone interact. energy: -1.183 local terms energy: -239.980725 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -866.352844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.352844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.152844 (E_RNA) where: Base-Base interactions energy: -495.801 where: short stacking energy: -208.878 Base-Backbone interact. energy: -0.530 local terms energy: -227.822499 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -56.185 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -752.051660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.051660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.051660 (E_RNA) where: Base-Base interactions energy: -410.400 where: short stacking energy: -155.507 Base-Backbone interact. energy: -0.260 local terms energy: -197.391934 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -747.803935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.803935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.403935 (E_RNA) where: Base-Base interactions energy: -407.487 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.496 local terms energy: -199.420369 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1094.748422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.748422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.548422 (E_RNA) where: Base-Base interactions energy: -629.075 where: short stacking energy: -269.593 Base-Backbone interact. energy: -1.380 local terms energy: -322.094101 where: bonds (distance) C4'-P energy: -59.844 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -68.097 flat angles P-C4'-P energy: -50.657 tors. eta vs tors. theta energy: -84.413 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1091.191603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.191603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.791603 (E_RNA) where: Base-Base interactions energy: -633.548 where: short stacking energy: -271.995 Base-Backbone interact. energy: -0.280 local terms energy: -316.964042 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -61.476 flat angles C4'-P-C4' energy: -66.083 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -87.318 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1047.486407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.486407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.086407 (E_RNA) where: Base-Base interactions energy: -603.714 where: short stacking energy: -268.175 Base-Backbone interact. energy: -1.133 local terms energy: -302.239612 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -62.634 flat angles P-C4'-P energy: -42.654 tors. eta vs tors. theta energy: -85.428 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1009.132474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.132474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.132474 (E_RNA) where: Base-Base interactions energy: -577.506 where: short stacking energy: -247.365 Base-Backbone interact. energy: -0.375 local terms energy: -287.251781 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -48.186 tors. eta vs tors. theta energy: -81.390 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -936.224597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.224597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.424597 (E_RNA) where: Base-Base interactions energy: -535.422 where: short stacking energy: -240.813 Base-Backbone interact. energy: -0.509 local terms energy: -263.493460 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -59.824 flat angles C4'-P-C4' energy: -64.896 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -68.834 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: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -885.550330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.550330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.550330 (E_RNA) where: Base-Base interactions energy: -484.874 where: short stacking energy: -209.146 Base-Backbone interact. energy: -3.038 local terms energy: -253.638214 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -66.023 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -58.126 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -851.530807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.530807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.130807 (E_RNA) where: Base-Base interactions energy: -461.828 where: short stacking energy: -205.887 Base-Backbone interact. energy: 0.577 local terms energy: -249.879113 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -815.691506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.691506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.091506 (E_RNA) where: Base-Base interactions energy: -435.881 where: short stacking energy: -186.634 Base-Backbone interact. energy: 1.104 local terms energy: -242.314148 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -59.680 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -755.197273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.197273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.797273 (E_RNA) where: Base-Base interactions energy: -414.697 where: short stacking energy: -174.065 Base-Backbone interact. energy: -0.403 local terms energy: -199.697668 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -747.533521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.533521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.333521 (E_RNA) where: Base-Base interactions energy: -400.736 where: short stacking energy: -166.627 Base-Backbone interact. energy: 1.951 local terms energy: -206.548854 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1078.901616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.901616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.901616 (E_RNA) where: Base-Base interactions energy: -640.234 where: short stacking energy: -278.821 Base-Backbone interact. energy: -0.311 local terms energy: -294.356976 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -54.528 flat angles C4'-P-C4' energy: -60.590 flat angles P-C4'-P energy: -46.480 tors. eta vs tors. theta energy: -83.525 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1062.479319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.479319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.479319 (E_RNA) where: Base-Base interactions energy: -618.296 where: short stacking energy: -270.493 Base-Backbone interact. energy: -0.570 local terms energy: -299.613101 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -65.287 flat angles P-C4'-P energy: -48.908 tors. eta vs tors. theta energy: -81.389 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1006.174564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.174564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.974564 (E_RNA) where: Base-Base interactions energy: -581.794 where: short stacking energy: -253.784 Base-Backbone interact. energy: -0.305 local terms energy: -281.875049 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -60.038 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -85.804 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -990.524507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.524507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.524507 (E_RNA) where: Base-Base interactions energy: -566.874 where: short stacking energy: -251.197 Base-Backbone interact. energy: -0.536 local terms energy: -279.114249 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -79.596 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -940.013607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.013607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.813607 (E_RNA) where: Base-Base interactions energy: -518.369 where: short stacking energy: -238.251 Base-Backbone interact. energy: 0.950 local terms energy: -280.394180 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -58.864 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -78.475 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -874.006854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.006854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.406854 (E_RNA) where: Base-Base interactions energy: -484.914 where: short stacking energy: -217.179 Base-Backbone interact. energy: -0.880 local terms energy: -249.613387 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -57.471 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -54.978 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -875.163187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.163187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.163187 (E_RNA) where: Base-Base interactions energy: -489.366 where: short stacking energy: -200.122 Base-Backbone interact. energy: 0.117 local terms energy: -241.914793 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -65.867 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -825.204127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.204127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.004127 (E_RNA) where: Base-Base interactions energy: -463.046 where: short stacking energy: -177.329 Base-Backbone interact. energy: 0.461 local terms energy: -220.419384 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -749.389389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.389389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.389389 (E_RNA) where: Base-Base interactions energy: -416.148 where: short stacking energy: -167.213 Base-Backbone interact. energy: 2.987 local terms energy: -192.228681 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -728.907318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.907318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.707318 (E_RNA) where: Base-Base interactions energy: -390.741 where: short stacking energy: -165.990 Base-Backbone interact. energy: -1.538 local terms energy: -194.427918 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1125.412728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.412728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.412728 (E_RNA) where: Base-Base interactions energy: -652.787 where: short stacking energy: -286.742 Base-Backbone interact. energy: 0.161 local terms energy: -328.785967 where: bonds (distance) C4'-P energy: -58.497 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -67.048 flat angles P-C4'-P energy: -51.201 tors. eta vs tors. theta energy: -90.693 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1046.597667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.597667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.397667 (E_RNA) where: Base-Base interactions energy: -596.869 where: short stacking energy: -262.396 Base-Backbone interact. energy: -2.216 local terms energy: -305.312558 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -61.454 flat angles C4'-P-C4' energy: -66.014 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -85.248 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1010.643342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.643342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.643342 (E_RNA) where: Base-Base interactions energy: -587.590 where: short stacking energy: -266.623 Base-Backbone interact. energy: -1.066 local terms energy: -286.986990 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -67.832 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -83.270 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: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -997.949047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.949047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.749047 (E_RNA) where: Base-Base interactions energy: -585.086 where: short stacking energy: -244.194 Base-Backbone interact. energy: 0.387 local terms energy: -271.050087 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -61.031 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -69.791 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -936.329428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.329428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.329428 (E_RNA) where: Base-Base interactions energy: -517.090 where: short stacking energy: -217.858 Base-Backbone interact. energy: 0.820 local terms energy: -276.059486 where: bonds (distance) C4'-P energy: -54.480 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -63.843 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -71.426 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -870.658922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.658922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.458922 (E_RNA) where: Base-Base interactions energy: -479.902 where: short stacking energy: -206.759 Base-Backbone interact. energy: 2.430 local terms energy: -250.986455 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -63.301 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -903.656044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.656044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.656044 (E_RNA) where: Base-Base interactions energy: -507.465 where: short stacking energy: -212.930 Base-Backbone interact. energy: -1.214 local terms energy: -250.976603 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -61.625 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -791.750842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.750842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.350842 (E_RNA) where: Base-Base interactions energy: -445.928 where: short stacking energy: -181.200 Base-Backbone interact. energy: 0.003 local terms energy: -205.425332 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -805.197145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.197145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.997145 (E_RNA) where: Base-Base interactions energy: -429.099 where: short stacking energy: -169.131 Base-Backbone interact. energy: 0.726 local terms energy: -234.624405 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -58.490 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -722.640772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.640772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.240772 (E_RNA) where: Base-Base interactions energy: -392.910 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.277 local terms energy: -189.054207 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1101.978182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.978182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.978182 (E_RNA) where: Base-Base interactions energy: -641.049 where: short stacking energy: -283.442 Base-Backbone interact. energy: -0.019 local terms energy: -316.910767 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -61.882 flat angles C4'-P-C4' energy: -68.727 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -89.070 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1073.143891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.143891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.943891 (E_RNA) where: Base-Base interactions energy: -625.861 where: short stacking energy: -278.391 Base-Backbone interact. energy: -1.431 local terms energy: -303.652346 where: bonds (distance) C4'-P energy: -53.294 bonds (distance) P-C4' energy: -61.547 flat angles C4'-P-C4' energy: -61.739 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -88.475 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1006.324844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.324844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.324844 (E_RNA) where: Base-Base interactions energy: -570.166 where: short stacking energy: -256.393 Base-Backbone interact. energy: -1.604 local terms energy: -290.553948 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -83.787 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -957.727963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.727963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.327963 (E_RNA) where: Base-Base interactions energy: -553.113 where: short stacking energy: -249.541 Base-Backbone interact. energy: -0.459 local terms energy: -263.756337 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -62.855 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -80.210 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -983.551163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.551163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.351163 (E_RNA) where: Base-Base interactions energy: -578.866 where: short stacking energy: -249.142 Base-Backbone interact. energy: -0.639 local terms energy: -261.846720 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -68.218 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -896.293474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.293474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.093474 (E_RNA) where: Base-Base interactions energy: -497.921 where: short stacking energy: -214.851 Base-Backbone interact. energy: -1.067 local terms energy: -255.105717 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -62.601 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -67.397 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -798.634928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.634928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.234928 (E_RNA) where: Base-Base interactions energy: -444.078 where: short stacking energy: -166.493 Base-Backbone interact. energy: -1.751 local terms energy: -212.404955 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -813.408642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.408642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.208642 (E_RNA) where: Base-Base interactions energy: -435.380 where: short stacking energy: -185.954 Base-Backbone interact. energy: -1.320 local terms energy: -234.508226 where: bonds (distance) C4'-P energy: -53.674 bonds (distance) P-C4' energy: -57.641 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -778.151269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.151269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.151269 (E_RNA) where: Base-Base interactions energy: -433.039 where: short stacking energy: -179.634 Base-Backbone interact. energy: -0.847 local terms energy: -209.265642 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -42.417 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: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -736.559526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.559526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.559526 (E_RNA) where: Base-Base interactions energy: -380.359 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.754 local terms energy: -211.446698 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1079.462445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.462445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.462445 (E_RNA) where: Base-Base interactions energy: -633.038 where: short stacking energy: -281.423 Base-Backbone interact. energy: 0.935 local terms energy: -303.359564 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -68.058 flat angles P-C4'-P energy: -43.603 tors. eta vs tors. theta energy: -85.212 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1080.265324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.265324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.465324 (E_RNA) where: Base-Base interactions energy: -654.502 where: short stacking energy: -301.393 Base-Backbone interact. energy: -0.053 local terms energy: -288.910508 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -62.329 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -88.158 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1032.493502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.493502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.093502 (E_RNA) where: Base-Base interactions energy: -592.895 where: short stacking energy: -270.189 Base-Backbone interact. energy: -1.147 local terms energy: -298.051339 where: bonds (distance) C4'-P energy: -55.216 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -64.561 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -88.552 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -955.143710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.143710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.143710 (E_RNA) where: Base-Base interactions energy: -536.313 where: short stacking energy: -241.280 Base-Backbone interact. energy: 0.585 local terms energy: -275.415397 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -60.446 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -77.696 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -996.836011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.836011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.436011 (E_RNA) where: Base-Base interactions energy: -588.704 where: short stacking energy: -263.088 Base-Backbone interact. energy: -0.742 local terms energy: -266.989740 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -67.085 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -80.363 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -908.937437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.937437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.337437 (E_RNA) where: Base-Base interactions energy: -524.456 where: short stacking energy: -212.149 Base-Backbone interact. energy: 0.108 local terms energy: -245.989067 where: bonds (distance) C4'-P energy: -54.642 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -71.216 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -846.203730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.203730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.003730 (E_RNA) where: Base-Base interactions energy: -478.150 where: short stacking energy: -201.702 Base-Backbone interact. energy: 0.301 local terms energy: -226.154805 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -61.336 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -785.145816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.145816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.145816 (E_RNA) where: Base-Base interactions energy: -431.226 where: short stacking energy: -179.702 Base-Backbone interact. energy: -1.347 local terms energy: -208.572893 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -58.391 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -767.298865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.298865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.298865 (E_RNA) where: Base-Base interactions energy: -409.613 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.166 local terms energy: -213.520181 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -714.316721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.316721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.716721 (E_RNA) where: Base-Base interactions energy: -393.502 where: short stacking energy: -168.097 Base-Backbone interact. energy: 0.114 local terms energy: -191.329077 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1081.651636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.651636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.651636 (E_RNA) where: Base-Base interactions energy: -639.956 where: short stacking energy: -275.730 Base-Backbone interact. energy: -0.036 local terms energy: -297.660301 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -56.692 flat angles C4'-P-C4' energy: -65.139 flat angles P-C4'-P energy: -50.284 tors. eta vs tors. theta energy: -80.256 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1082.350366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.350366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.350366 (E_RNA) where: Base-Base interactions energy: -638.831 where: short stacking energy: -298.997 Base-Backbone interact. energy: -0.359 local terms energy: -299.160164 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -88.947 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1022.232612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.232612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.232612 (E_RNA) where: Base-Base interactions energy: -590.037 where: short stacking energy: -264.697 Base-Backbone interact. energy: -0.941 local terms energy: -287.254887 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -59.368 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -78.235 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1001.261528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.261528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.061528 (E_RNA) where: Base-Base interactions energy: -566.061 where: short stacking energy: -251.264 Base-Backbone interact. energy: -0.958 local terms energy: -292.042006 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -63.091 flat angles P-C4'-P energy: -46.284 tors. eta vs tors. theta energy: -83.993 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -939.127046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.127046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.727046 (E_RNA) where: Base-Base interactions energy: -531.454 where: short stacking energy: -230.650 Base-Backbone interact. energy: -0.673 local terms energy: -266.600147 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -57.618 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -65.986 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -922.570530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.570530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.970530 (E_RNA) where: Base-Base interactions energy: -529.191 where: short stacking energy: -218.080 Base-Backbone interact. energy: 0.524 local terms energy: -255.303507 where: bonds (distance) C4'-P energy: -57.174 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -55.682 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -61.207 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -837.800560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.800560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.800560 (E_RNA) where: Base-Base interactions energy: -460.062 where: short stacking energy: -187.579 Base-Backbone interact. energy: 0.770 local terms energy: -234.508908 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -60.416 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -780.061792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.061792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.661792 (E_RNA) where: Base-Base interactions energy: -425.018 where: short stacking energy: -178.791 Base-Backbone interact. energy: 2.111 local terms energy: -216.755347 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -752.408170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.408170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.608170 (E_RNA) where: Base-Base interactions energy: -383.032 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.489 local terms energy: -232.087263 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -57.358 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -37.563 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -749.350972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.350972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.550972 (E_RNA) where: Base-Base interactions energy: -395.799 where: short stacking energy: -156.073 Base-Backbone interact. energy: -0.377 local terms energy: -216.375248 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1105.245222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.245222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.245222 (E_RNA) where: Base-Base interactions energy: -657.202 where: short stacking energy: -294.765 Base-Backbone interact. energy: -0.529 local terms energy: -303.513528 where: bonds (distance) C4'-P energy: -57.903 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -68.469 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -90.251 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1056.889521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.889521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.889521 (E_RNA) where: Base-Base interactions energy: -618.190 where: short stacking energy: -272.401 Base-Backbone interact. energy: 0.176 local terms energy: -294.875780 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -43.780 tors. eta vs tors. theta energy: -81.120 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1020.571693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.571693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.771693 (E_RNA) where: Base-Base interactions energy: -582.612 where: short stacking energy: -250.782 Base-Backbone interact. energy: 1.761 local terms energy: -302.920842 where: bonds (distance) C4'-P energy: -59.670 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -65.619 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -77.937 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -988.735918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.735918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.735918 (E_RNA) where: Base-Base interactions energy: -568.688 where: short stacking energy: -244.235 Base-Backbone interact. energy: -0.771 local terms energy: -275.277269 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -59.716 flat angles P-C4'-P energy: -44.459 tors. eta vs tors. theta energy: -72.684 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -967.653741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.653741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.253741 (E_RNA) where: Base-Base interactions energy: -542.451 where: short stacking energy: -244.194 Base-Backbone interact. energy: -1.076 local terms energy: -283.726894 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -86.826 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -907.771150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.771150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.771150 (E_RNA) where: Base-Base interactions energy: -536.315 where: short stacking energy: -223.382 Base-Backbone interact. energy: -0.243 local terms energy: -227.213695 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -827.508637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.508637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.508637 (E_RNA) where: Base-Base interactions energy: -454.996 where: short stacking energy: -180.931 Base-Backbone interact. energy: 1.157 local terms energy: -229.669467 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -58.113 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -743.004780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.004780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.604780 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -177.429 Base-Backbone interact. energy: -1.984 local terms energy: -189.743754 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -743.318551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.318551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.118551 (E_RNA) where: Base-Base interactions energy: -389.785 where: short stacking energy: -147.746 Base-Backbone interact. energy: 2.178 local terms energy: -213.512067 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -739.167037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.167037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.167037 (E_RNA) where: Base-Base interactions energy: -388.259 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.422 local terms energy: -215.485187 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -40.790 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: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1125.978991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.978991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.778991 (E_RNA) where: Base-Base interactions energy: -655.412 where: short stacking energy: -292.755 Base-Backbone interact. energy: -0.434 local terms energy: -327.933416 where: bonds (distance) C4'-P energy: -58.513 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -71.684 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -92.664 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1059.851158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.851158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.851158 (E_RNA) where: Base-Base interactions energy: -625.237 where: short stacking energy: -266.500 Base-Backbone interact. energy: 0.512 local terms energy: -291.126735 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -56.682 flat angles C4'-P-C4' energy: -60.571 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -85.913 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1038.417961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.417961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.217961 (E_RNA) where: Base-Base interactions energy: -619.118 where: short stacking energy: -267.578 Base-Backbone interact. energy: -0.597 local terms energy: -276.502211 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -45.794 tors. eta vs tors. theta energy: -73.840 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -966.236051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.236051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.236051 (E_RNA) where: Base-Base interactions energy: -549.303 where: short stacking energy: -250.277 Base-Backbone interact. energy: -0.362 local terms energy: -272.570785 where: bonds (distance) C4'-P energy: -58.698 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -59.301 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -71.973 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -903.984336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.984336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.584336 (E_RNA) where: Base-Base interactions energy: -503.197 where: short stacking energy: -220.330 Base-Backbone interact. energy: -0.083 local terms energy: -260.304105 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -917.520381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.520381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.120381 (E_RNA) where: Base-Base interactions energy: -525.388 where: short stacking energy: -228.350 Base-Backbone interact. energy: 1.395 local terms energy: -253.126852 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -848.973618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.973618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.573618 (E_RNA) where: Base-Base interactions energy: -468.275 where: short stacking energy: -189.237 Base-Backbone interact. energy: -0.927 local terms energy: -239.371338 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -805.782883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.782883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.582883 (E_RNA) where: Base-Base interactions energy: -462.196 where: short stacking energy: -191.926 Base-Backbone interact. energy: -1.385 local terms energy: -200.001854 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -765.680073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.680073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.680073 (E_RNA) where: Base-Base interactions energy: -422.273 where: short stacking energy: -171.686 Base-Backbone interact. energy: -1.017 local terms energy: -207.389854 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -703.630387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.630387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.830387 (E_RNA) where: Base-Base interactions energy: -357.245 where: short stacking energy: -140.280 Base-Backbone interact. energy: 0.894 local terms energy: -210.478865 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -35.455 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: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1114.500278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.500278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.500278 (E_RNA) where: Base-Base interactions energy: -663.693 where: short stacking energy: -289.029 Base-Backbone interact. energy: -0.596 local terms energy: -306.210961 where: bonds (distance) C4'-P energy: -55.505 bonds (distance) P-C4' energy: -59.924 flat angles C4'-P-C4' energy: -59.749 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -90.952 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1052.996933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.996933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.796933 (E_RNA) where: Base-Base interactions energy: -626.207 where: short stacking energy: -272.765 Base-Backbone interact. energy: 1.457 local terms energy: -286.046491 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -86.842 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1029.054791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.054791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.854791 (E_RNA) where: Base-Base interactions energy: -609.026 where: short stacking energy: -268.097 Base-Backbone interact. energy: -0.946 local terms energy: -276.883465 where: bonds (distance) C4'-P energy: -55.505 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -76.649 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -950.309789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.309789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.509789 (E_RNA) where: Base-Base interactions energy: -532.788 where: short stacking energy: -239.904 Base-Backbone interact. energy: -0.781 local terms energy: -279.940329 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -71.393 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -940.088993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.088993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.888993 (E_RNA) where: Base-Base interactions energy: -534.195 where: short stacking energy: -236.454 Base-Backbone interact. energy: -1.356 local terms energy: -262.338339 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -60.620 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -62.296 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -860.006647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.006647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.006647 (E_RNA) where: Base-Base interactions energy: -468.711 where: short stacking energy: -201.950 Base-Backbone interact. energy: 0.096 local terms energy: -247.391829 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -62.571 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -822.052732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.052732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.852732 (E_RNA) where: Base-Base interactions energy: -464.381 where: short stacking energy: -190.581 Base-Backbone interact. energy: -1.163 local terms energy: -214.309485 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -55.395 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -790.001378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.001378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.601378 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -186.649 Base-Backbone interact. energy: 0.644 local terms energy: -217.261218 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -54.443 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -769.712476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.712476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.112476 (E_RNA) where: Base-Base interactions energy: -416.370 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.329 local terms energy: -214.413613 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -706.019670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.019670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619670 (E_RNA) where: Base-Base interactions energy: -379.618 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.281 local terms energy: -194.720940 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -33.576 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: 387 Temperature: 0.900000 Total energy: -1101.736563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.736563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.736563 (E_RNA) where: Base-Base interactions energy: -643.296 where: short stacking energy: -289.501 Base-Backbone interact. energy: -1.336 local terms energy: -313.104319 where: bonds (distance) C4'-P energy: -55.370 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -65.700 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -92.079 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1054.304827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.304827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.304827 (E_RNA) where: Base-Base interactions energy: -623.049 where: short stacking energy: -280.649 Base-Backbone interact. energy: 2.561 local terms energy: -289.816804 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -64.757 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -91.074 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1041.367578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.367578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.367578 (E_RNA) where: Base-Base interactions energy: -616.317 where: short stacking energy: -257.441 Base-Backbone interact. energy: -1.020 local terms energy: -280.030312 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -80.725 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -986.502935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.502935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.102935 (E_RNA) where: Base-Base interactions energy: -562.774 where: short stacking energy: -256.126 Base-Backbone interact. energy: 5.084 local terms energy: -288.412612 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -63.440 flat angles P-C4'-P energy: -42.452 tors. eta vs tors. theta energy: -78.939 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -919.197349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.197349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.997349 (E_RNA) where: Base-Base interactions energy: -509.902 where: short stacking energy: -228.475 Base-Backbone interact. energy: 3.365 local terms energy: -270.460278 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -71.380 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -907.979744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.979744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.579744 (E_RNA) where: Base-Base interactions energy: -508.453 where: short stacking energy: -205.880 Base-Backbone interact. energy: -0.992 local terms energy: -258.134967 where: bonds (distance) C4'-P energy: -54.611 bonds (distance) P-C4' energy: -59.319 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -59.409 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -851.406844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.406844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.406844 (E_RNA) where: Base-Base interactions energy: -475.743 where: short stacking energy: -199.679 Base-Backbone interact. energy: -0.617 local terms energy: -231.047057 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -811.134444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.134444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.734444 (E_RNA) where: Base-Base interactions energy: -447.879 where: short stacking energy: -194.889 Base-Backbone interact. energy: -0.102 local terms energy: -222.753944 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -53.543 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -756.380870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.380870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.180870 (E_RNA) where: Base-Base interactions energy: -408.421 where: short stacking energy: -153.459 Base-Backbone interact. energy: 1.559 local terms energy: -207.319278 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -738.080539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.080539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.080539 (E_RNA) where: Base-Base interactions energy: -432.099 where: short stacking energy: -162.350 Base-Backbone interact. energy: -1.955 local terms energy: -169.025752 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -32.620 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: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1112.962091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.962091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.562091 (E_RNA) where: Base-Base interactions energy: -656.256 where: short stacking energy: -290.701 Base-Backbone interact. energy: -1.238 local terms energy: -315.067302 where: bonds (distance) C4'-P energy: -54.004 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -66.442 flat angles P-C4'-P energy: -47.585 tors. eta vs tors. theta energy: -90.637 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1066.031187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.031187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.631187 (E_RNA) where: Base-Base interactions energy: -634.095 where: short stacking energy: -266.893 Base-Backbone interact. energy: -1.125 local terms energy: -290.411950 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -60.571 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -83.637 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1028.632895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.632895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.432895 (E_RNA) where: Base-Base interactions energy: -584.466 where: short stacking energy: -251.765 Base-Backbone interact. energy: 0.380 local terms energy: -302.346961 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -57.991 flat angles C4'-P-C4' energy: -62.432 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -83.778 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -987.141975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.141975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.941975 (E_RNA) where: Base-Base interactions energy: -570.764 where: short stacking energy: -252.565 Base-Backbone interact. energy: 0.288 local terms energy: -274.465952 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -72.168 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -906.198902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.198902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.198902 (E_RNA) where: Base-Base interactions energy: -508.663 where: short stacking energy: -226.380 Base-Backbone interact. energy: 2.573 local terms energy: -256.109222 where: bonds (distance) C4'-P energy: -53.267 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -64.333 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -931.122342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.122342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.722342 (E_RNA) where: Base-Base interactions energy: -523.273 where: short stacking energy: -227.166 Base-Backbone interact. energy: -0.934 local terms energy: -266.514974 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -54.352 flat angles C4'-P-C4' energy: -58.344 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -70.130 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -836.069700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.069700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.869700 (E_RNA) where: Base-Base interactions energy: -479.860 where: short stacking energy: -213.458 Base-Backbone interact. energy: -0.303 local terms energy: -213.706767 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -57.135 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -830.244510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.244510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.244510 (E_RNA) where: Base-Base interactions energy: -452.041 where: short stacking energy: -182.286 Base-Backbone interact. energy: -1.571 local terms energy: -232.632517 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -56.443 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -773.683788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.683788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.683788 (E_RNA) where: Base-Base interactions energy: -407.196 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.826 local terms energy: -221.661991 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -760.203440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.203440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.803440 (E_RNA) where: Base-Base interactions energy: -404.601 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.693 local terms energy: -214.509305 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1100.901332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.901332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.901332 (E_RNA) where: Base-Base interactions energy: -639.653 where: short stacking energy: -282.358 Base-Backbone interact. energy: -0.561 local terms energy: -316.687621 where: bonds (distance) C4'-P energy: -65.318 bonds (distance) P-C4' energy: -51.347 flat angles C4'-P-C4' energy: -67.524 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -88.872 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1039.599707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.599707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.399707 (E_RNA) where: Base-Base interactions energy: -594.003 where: short stacking energy: -255.776 Base-Backbone interact. energy: -0.821 local terms energy: -302.575394 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -67.342 flat angles P-C4'-P energy: -41.065 tors. eta vs tors. theta energy: -78.703 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1055.823524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.823524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.823524 (E_RNA) where: Base-Base interactions energy: -602.946 where: short stacking energy: -274.632 Base-Backbone interact. energy: 1.190 local terms energy: -310.067909 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -69.245 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -90.362 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -997.149844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.149844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.149844 (E_RNA) where: Base-Base interactions energy: -584.668 where: short stacking energy: -247.295 Base-Backbone interact. energy: -0.989 local terms energy: -267.492304 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -77.643 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -884.529972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.529972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.129972 (E_RNA) where: Base-Base interactions energy: -495.855 where: short stacking energy: -220.905 Base-Backbone interact. energy: -1.540 local terms energy: -246.735392 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -64.298 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -902.932480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.932480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.332480 (E_RNA) where: Base-Base interactions energy: -494.535 where: short stacking energy: -216.856 Base-Backbone interact. energy: 0.239 local terms energy: -270.036165 where: bonds (distance) C4'-P energy: -58.607 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -65.733 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -816.652718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.652718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.652718 (E_RNA) where: Base-Base interactions energy: -450.214 where: short stacking energy: -185.356 Base-Backbone interact. energy: 3.902 local terms energy: -226.340539 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -53.402 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -834.318856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.318856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.518856 (E_RNA) where: Base-Base interactions energy: -452.221 where: short stacking energy: -199.035 Base-Backbone interact. energy: 1.670 local terms energy: -246.968286 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -57.064 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -779.141249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.141249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.741249 (E_RNA) where: Base-Base interactions energy: -443.281 where: short stacking energy: -171.699 Base-Backbone interact. energy: -1.942 local terms energy: -193.518537 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -786.323800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.323800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.123800 (E_RNA) where: Base-Base interactions energy: -443.329 where: short stacking energy: -179.327 Base-Backbone interact. energy: -0.244 local terms energy: -200.550513 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1063.810011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.810011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.210011 (E_RNA) where: Base-Base interactions energy: -605.256 where: short stacking energy: -276.783 Base-Backbone interact. energy: -1.739 local terms energy: -318.214856 where: bonds (distance) C4'-P energy: -60.796 bonds (distance) P-C4' energy: -63.523 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -43.298 tors. eta vs tors. theta energy: -89.191 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1074.718178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.718178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.518178 (E_RNA) where: Base-Base interactions energy: -643.470 where: short stacking energy: -283.595 Base-Backbone interact. energy: -0.862 local terms energy: -288.185946 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -58.288 flat angles C4'-P-C4' energy: -59.313 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -84.874 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1050.830785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.830785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.830785 (E_RNA) where: Base-Base interactions energy: -625.440 where: short stacking energy: -284.933 Base-Backbone interact. energy: -2.404 local terms energy: -278.986953 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -85.302 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1000.021344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.021344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.821344 (E_RNA) where: Base-Base interactions energy: -573.941 where: short stacking energy: -246.369 Base-Backbone interact. energy: 0.831 local terms energy: -284.711729 where: bonds (distance) C4'-P energy: -56.222 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -60.013 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -73.636 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -908.190848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.190848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.590848 (E_RNA) where: Base-Base interactions energy: -505.192 where: short stacking energy: -237.275 Base-Backbone interact. energy: 2.768 local terms energy: -267.166709 where: bonds (distance) C4'-P energy: -54.637 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -68.572 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -893.227711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.227711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.227711 (E_RNA) where: Base-Base interactions energy: -496.024 where: short stacking energy: -223.751 Base-Backbone interact. energy: -1.244 local terms energy: -251.959926 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -71.391 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -838.912981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.912981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.512981 (E_RNA) where: Base-Base interactions energy: -458.966 where: short stacking energy: -187.435 Base-Backbone interact. energy: -1.394 local terms energy: -238.153087 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -819.729170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.729170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.729170 (E_RNA) where: Base-Base interactions energy: -457.999 where: short stacking energy: -201.708 Base-Backbone interact. energy: -2.083 local terms energy: -215.646352 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -772.760359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.760359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.160359 (E_RNA) where: Base-Base interactions energy: -421.902 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.941 local terms energy: -211.317690 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -759.187469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.187469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.987469 (E_RNA) where: Base-Base interactions energy: -408.023 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.462 local terms energy: -208.502058 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1067.908462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.908462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.708462 (E_RNA) where: Base-Base interactions energy: -620.534 where: short stacking energy: -267.547 Base-Backbone interact. energy: -0.343 local terms energy: -304.831618 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -60.332 flat angles C4'-P-C4' energy: -60.674 flat angles P-C4'-P energy: -44.474 tors. eta vs tors. theta energy: -83.807 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1079.243775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.243775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.243775 (E_RNA) where: Base-Base interactions energy: -635.712 where: short stacking energy: -288.968 Base-Backbone interact. energy: -1.125 local terms energy: -298.407094 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -59.551 flat angles C4'-P-C4' energy: -59.227 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -88.496 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1058.799943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.799943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.199943 (E_RNA) where: Base-Base interactions energy: -620.222 where: short stacking energy: -275.647 Base-Backbone interact. energy: -0.183 local terms energy: -299.794929 where: bonds (distance) C4'-P energy: -60.022 bonds (distance) P-C4' energy: -60.586 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -85.012 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -975.115142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.115142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.915142 (E_RNA) where: Base-Base interactions energy: -573.101 where: short stacking energy: -242.865 Base-Backbone interact. energy: 3.379 local terms energy: -272.193561 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -58.031 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -67.351 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: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -914.032035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.032035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.832035 (E_RNA) where: Base-Base interactions energy: -506.174 where: short stacking energy: -221.741 Base-Backbone interact. energy: -0.313 local terms energy: -265.345231 where: bonds (distance) C4'-P energy: -57.514 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -67.800 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -878.168924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.168924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.168924 (E_RNA) where: Base-Base interactions energy: -485.132 where: short stacking energy: -216.380 Base-Backbone interact. energy: -0.334 local terms energy: -248.702443 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -53.849 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -836.738633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.738633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.938633 (E_RNA) where: Base-Base interactions energy: -469.922 where: short stacking energy: -213.231 Base-Backbone interact. energy: -0.513 local terms energy: -229.504145 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -819.862370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.862370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.262370 (E_RNA) where: Base-Base interactions energy: -445.308 where: short stacking energy: -188.372 Base-Backbone interact. energy: -0.100 local terms energy: -235.854251 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -57.363 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -53.462 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -775.873589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.873589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.273589 (E_RNA) where: Base-Base interactions energy: -418.923 where: short stacking energy: -178.510 Base-Backbone interact. energy: -0.386 local terms energy: -217.964066 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -749.149994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.149994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.549994 (E_RNA) where: Base-Base interactions energy: -407.408 where: short stacking energy: -170.774 Base-Backbone interact. energy: 0.578 local terms energy: -203.719984 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1102.735446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.735446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.535446 (E_RNA) where: Base-Base interactions energy: -664.663 where: short stacking energy: -288.952 Base-Backbone interact. energy: -0.915 local terms energy: -294.957248 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -86.661 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1059.927910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.927910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.527910 (E_RNA) where: Base-Base interactions energy: -617.032 where: short stacking energy: -277.238 Base-Backbone interact. energy: 1.448 local terms energy: -303.943807 where: bonds (distance) C4'-P energy: -50.630 bonds (distance) P-C4' energy: -64.196 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -45.849 tors. eta vs tors. theta energy: -86.976 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1053.809244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.809244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.609244 (E_RNA) where: Base-Base interactions energy: -629.706 where: short stacking energy: -276.355 Base-Backbone interact. energy: 0.274 local terms energy: -282.178017 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -56.009 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -83.056 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -990.397467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.397467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.197467 (E_RNA) where: Base-Base interactions energy: -587.555 where: short stacking energy: -251.870 Base-Backbone interact. energy: -0.367 local terms energy: -260.276019 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -78.827 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -907.369535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.369535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.369535 (E_RNA) where: Base-Base interactions energy: -516.011 where: short stacking energy: -219.071 Base-Backbone interact. energy: -0.601 local terms energy: -246.757993 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -58.178 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -853.150600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.150600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.550600 (E_RNA) where: Base-Base interactions energy: -476.670 where: short stacking energy: -209.690 Base-Backbone interact. energy: -1.067 local terms energy: -236.813902 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -822.855223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.855223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.255223 (E_RNA) where: Base-Base interactions energy: -457.320 where: short stacking energy: -185.429 Base-Backbone interact. energy: -1.727 local terms energy: -225.208476 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -800.832164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.832164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.432164 (E_RNA) where: Base-Base interactions energy: -437.972 where: short stacking energy: -179.036 Base-Backbone interact. energy: -0.936 local terms energy: -221.524322 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -781.360044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.360044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.960044 (E_RNA) where: Base-Base interactions energy: -430.038 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.831 local terms energy: -210.091468 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -739.376524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.376524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.976524 (E_RNA) where: Base-Base interactions energy: -399.698 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.928 local terms energy: -198.350262 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1102.601278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.601278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.401278 (E_RNA) where: Base-Base interactions energy: -635.819 where: short stacking energy: -289.457 Base-Backbone interact. energy: -0.923 local terms energy: -323.658429 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -59.507 flat angles C4'-P-C4' energy: -66.925 flat angles P-C4'-P energy: -46.242 tors. eta vs tors. theta energy: -89.162 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1043.044749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.044749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.844749 (E_RNA) where: Base-Base interactions energy: -581.415 where: short stacking energy: -262.698 Base-Backbone interact. energy: -1.102 local terms energy: -318.327413 where: bonds (distance) C4'-P energy: -63.939 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -64.424 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -88.030 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1026.128265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.128265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.928265 (E_RNA) where: Base-Base interactions energy: -604.969 where: short stacking energy: -261.994 Base-Backbone interact. energy: -1.156 local terms energy: -277.804012 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -68.693 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -74.332 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1034.010072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.010072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.810072 (E_RNA) where: Base-Base interactions energy: -598.432 where: short stacking energy: -257.964 Base-Backbone interact. energy: -0.329 local terms energy: -293.048987 where: bonds (distance) C4'-P energy: -55.245 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -63.146 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -79.587 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -922.767819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.767819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.567819 (E_RNA) where: Base-Base interactions energy: -520.324 where: short stacking energy: -232.361 Base-Backbone interact. energy: 0.478 local terms energy: -260.721090 where: bonds (distance) C4'-P energy: -52.180 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -68.414 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -883.298895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.298895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.898895 (E_RNA) where: Base-Base interactions energy: -493.176 where: short stacking energy: -213.226 Base-Backbone interact. energy: -0.118 local terms energy: -249.604401 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -55.601 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -859.822589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.822589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.622589 (E_RNA) where: Base-Base interactions energy: -469.471 where: short stacking energy: -199.259 Base-Backbone interact. energy: -0.696 local terms energy: -247.455775 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -59.310 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -813.294398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.294398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.894398 (E_RNA) where: Base-Base interactions energy: -444.870 where: short stacking energy: -185.883 Base-Backbone interact. energy: 1.188 local terms energy: -229.211989 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -54.288 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -771.065525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.065525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.865525 (E_RNA) where: Base-Base interactions energy: -415.262 where: short stacking energy: -160.658 Base-Backbone interact. energy: -1.623 local terms energy: -211.981105 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -763.344564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.344564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.144564 (E_RNA) where: Base-Base interactions energy: -405.588 where: short stacking energy: -172.218 Base-Backbone interact. energy: -2.044 local terms energy: -222.512568 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -55.364 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -43.606 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: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1095.638716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.638716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.638716 (E_RNA) where: Base-Base interactions energy: -642.294 where: short stacking energy: -277.827 Base-Backbone interact. energy: 0.237 local terms energy: -309.581377 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -64.293 flat angles C4'-P-C4' energy: -65.600 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -90.837 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1062.494247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.494247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.294247 (E_RNA) where: Base-Base interactions energy: -616.489 where: short stacking energy: -274.046 Base-Backbone interact. energy: -0.680 local terms energy: -303.124543 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -64.825 flat angles P-C4'-P energy: -47.285 tors. eta vs tors. theta energy: -87.627 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1014.715699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.715699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.715699 (E_RNA) where: Base-Base interactions energy: -578.301 where: short stacking energy: -239.216 Base-Backbone interact. energy: -1.431 local terms energy: -290.983256 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -65.238 flat angles P-C4'-P energy: -45.025 tors. eta vs tors. theta energy: -72.199 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -992.869183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.869183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.669183 (E_RNA) where: Base-Base interactions energy: -563.139 where: short stacking energy: -244.905 Base-Backbone interact. energy: -1.289 local terms energy: -286.241008 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -75.686 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -909.980705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.980705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.980705 (E_RNA) where: Base-Base interactions energy: -496.865 where: short stacking energy: -220.744 Base-Backbone interact. energy: -1.320 local terms energy: -267.795142 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -66.889 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -859.946697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.946697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.746697 (E_RNA) where: Base-Base interactions energy: -461.258 where: short stacking energy: -197.112 Base-Backbone interact. energy: -0.285 local terms energy: -256.203726 where: bonds (distance) C4'-P energy: -60.247 bonds (distance) P-C4' energy: -57.312 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -816.176548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.176548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.776548 (E_RNA) where: Base-Base interactions energy: -452.710 where: short stacking energy: -198.333 Base-Backbone interact. energy: -0.076 local terms energy: -222.990185 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -57.954 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -810.546170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.546170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.346170 (E_RNA) where: Base-Base interactions energy: -440.695 where: short stacking energy: -178.253 Base-Backbone interact. energy: -0.228 local terms energy: -227.423041 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -783.111605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.111605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.311605 (E_RNA) where: Base-Base interactions energy: -422.127 where: short stacking energy: -174.046 Base-Backbone interact. energy: -0.386 local terms energy: -223.799176 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -747.744008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.744008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.144008 (E_RNA) where: Base-Base interactions energy: -408.745 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.525 local terms energy: -199.874527 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1103.461975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.461975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.861975 (E_RNA) where: Base-Base interactions energy: -649.329 where: short stacking energy: -296.955 Base-Backbone interact. energy: -0.613 local terms energy: -314.919918 where: bonds (distance) C4'-P energy: -58.307 bonds (distance) P-C4' energy: -60.466 flat angles C4'-P-C4' energy: -62.993 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -91.652 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1065.691979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.691979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.491979 (E_RNA) where: Base-Base interactions energy: -626.386 where: short stacking energy: -258.161 Base-Backbone interact. energy: -0.414 local terms energy: -296.691909 where: bonds (distance) C4'-P energy: -54.915 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -64.631 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -81.659 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1023.231685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.231685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.031685 (E_RNA) where: Base-Base interactions energy: -597.682 where: short stacking energy: -244.579 Base-Backbone interact. energy: -1.531 local terms energy: -281.818766 where: bonds (distance) C4'-P energy: -59.507 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -62.373 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -77.871 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1002.897625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.897625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.897625 (E_RNA) where: Base-Base interactions energy: -580.024 where: short stacking energy: -264.442 Base-Backbone interact. energy: -0.292 local terms energy: -278.581393 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -76.041 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -929.259530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.259530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.059530 (E_RNA) where: Base-Base interactions energy: -531.342 where: short stacking energy: -226.830 Base-Backbone interact. energy: -0.792 local terms energy: -254.925900 where: bonds (distance) C4'-P energy: -55.231 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -57.937 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -61.580 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -886.333137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.333137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.733137 (E_RNA) where: Base-Base interactions energy: -497.011 where: short stacking energy: -201.809 Base-Backbone interact. energy: -1.305 local terms energy: -249.417261 where: bonds (distance) C4'-P energy: -58.574 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -59.501 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -882.582312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.582312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.382312 (E_RNA) where: Base-Base interactions energy: -512.853 where: short stacking energy: -204.816 Base-Backbone interact. energy: -1.196 local terms energy: -226.333118 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -797.608635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.608635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.408635 (E_RNA) where: Base-Base interactions energy: -415.491 where: short stacking energy: -174.517 Base-Backbone interact. energy: -0.327 local terms energy: -239.591226 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -57.567 flat angles C4'-P-C4' energy: -58.227 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -765.791190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.791190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.191190 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -184.615 Base-Backbone interact. energy: -0.146 local terms energy: -197.484849 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -746.299370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.299370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.499370 (E_RNA) where: Base-Base interactions energy: -397.669 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.670 local terms energy: -211.160243 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -39.163 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: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1061.746239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.746239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.746239 (E_RNA) where: Base-Base interactions energy: -603.698 where: short stacking energy: -275.068 Base-Backbone interact. energy: -0.447 local terms energy: -313.600847 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -60.696 flat angles C4'-P-C4' energy: -67.535 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -83.814 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1079.944007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.944007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.944006 (E_RNA) where: Base-Base interactions energy: -628.553 where: short stacking energy: -283.430 Base-Backbone interact. energy: 0.779 local terms energy: -308.170101 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -59.215 flat angles C4'-P-C4' energy: -63.442 flat angles P-C4'-P energy: -48.369 tors. eta vs tors. theta energy: -85.415 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1042.582945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.582945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.382945 (E_RNA) where: Base-Base interactions energy: -617.977 where: short stacking energy: -260.838 Base-Backbone interact. energy: 0.029 local terms energy: -282.435086 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -57.913 flat angles P-C4'-P energy: -46.268 tors. eta vs tors. theta energy: -78.734 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -986.166583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.166583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.166583 (E_RNA) where: Base-Base interactions energy: -572.047 where: short stacking energy: -260.324 Base-Backbone interact. energy: 2.055 local terms energy: -272.174063 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -75.784 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -892.415367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.415367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.815367 (E_RNA) where: Base-Base interactions energy: -489.808 where: short stacking energy: -214.837 Base-Backbone interact. energy: 0.602 local terms energy: -264.609824 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -61.667 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -64.652 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -904.227680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.227680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.227680 (E_RNA) where: Base-Base interactions energy: -514.030 where: short stacking energy: -213.042 Base-Backbone interact. energy: -0.529 local terms energy: -245.668593 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -53.176 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -898.349530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.349530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.949530 (E_RNA) where: Base-Base interactions energy: -503.699 where: short stacking energy: -202.871 Base-Backbone interact. energy: -1.722 local terms energy: -252.528840 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -60.487 flat angles P-C4'-P energy: -44.297 tors. eta vs tors. theta energy: -61.239 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -803.921467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.921467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.521467 (E_RNA) where: Base-Base interactions energy: -438.851 where: short stacking energy: -179.169 Base-Backbone interact. energy: -0.605 local terms energy: -224.065541 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -797.829280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.829280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.629280 (E_RNA) where: Base-Base interactions energy: -442.786 where: short stacking energy: -179.104 Base-Backbone interact. energy: -0.514 local terms energy: -212.329237 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -727.974529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.974529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.974529 (E_RNA) where: Base-Base interactions energy: -398.843 where: short stacking energy: -160.943 Base-Backbone interact. energy: 1.133 local terms energy: -195.263645 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -42.018 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: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1045.269289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.269289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.869289 (E_RNA) where: Base-Base interactions energy: -594.915 where: short stacking energy: -263.051 Base-Backbone interact. energy: -0.726 local terms energy: -309.228366 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -69.000 flat angles P-C4'-P energy: -48.749 tors. eta vs tors. theta energy: -81.450 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1048.460244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.460244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.060244 (E_RNA) where: Base-Base interactions energy: -607.161 where: short stacking energy: -263.961 Base-Backbone interact. energy: -1.275 local terms energy: -299.624424 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -59.815 flat angles C4'-P-C4' energy: -66.489 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -74.856 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1060.669432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.669432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.669432 (E_RNA) where: Base-Base interactions energy: -624.571 where: short stacking energy: -283.334 Base-Backbone interact. energy: -1.699 local terms energy: -290.398706 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -58.586 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -83.124 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1027.735995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.735995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.335995 (E_RNA) where: Base-Base interactions energy: -583.016 where: short stacking energy: -269.688 Base-Backbone interact. energy: 1.101 local terms energy: -305.421484 where: bonds (distance) C4'-P energy: -54.487 bonds (distance) P-C4' energy: -62.766 flat angles C4'-P-C4' energy: -63.255 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -84.019 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -943.027155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.027155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.627155 (E_RNA) where: Base-Base interactions energy: -536.092 where: short stacking energy: -238.085 Base-Backbone interact. energy: 0.176 local terms energy: -266.710714 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -69.197 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -907.693319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.693319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.493319 (E_RNA) where: Base-Base interactions energy: -522.334 where: short stacking energy: -227.658 Base-Backbone interact. energy: -0.473 local terms energy: -242.685766 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -886.177629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.177629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.577629 (E_RNA) where: Base-Base interactions energy: -500.674 where: short stacking energy: -198.970 Base-Backbone interact. energy: -0.099 local terms energy: -246.804294 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -53.848 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -811.079061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.079061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.479061 (E_RNA) where: Base-Base interactions energy: -451.133 where: short stacking energy: -194.222 Base-Backbone interact. energy: 1.496 local terms energy: -222.841381 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -57.587 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -804.686118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.686118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.486118 (E_RNA) where: Base-Base interactions energy: -433.805 where: short stacking energy: -172.065 Base-Backbone interact. energy: -1.090 local terms energy: -227.591372 where: bonds (distance) C4'-P energy: -58.677 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -53.165 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -756.937325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.937325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.337325 (E_RNA) where: Base-Base interactions energy: -413.776 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.567 local terms energy: -212.993894 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: -129.600 (S_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: 398 Temperature: 0.900000 Total energy: -1069.161533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.161533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.161533 (E_RNA) where: Base-Base interactions energy: -635.656 where: short stacking energy: -286.016 Base-Backbone interact. energy: -0.642 local terms energy: -288.863931 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -61.453 flat angles C4'-P-C4' energy: -60.903 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -86.363 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1017.633465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.633465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.433465 (E_RNA) where: Base-Base interactions energy: -566.901 where: short stacking energy: -262.304 Base-Backbone interact. energy: -0.646 local terms energy: -307.886803 where: bonds (distance) C4'-P energy: -61.874 bonds (distance) P-C4' energy: -55.193 flat angles C4'-P-C4' energy: -61.614 flat angles P-C4'-P energy: -50.303 tors. eta vs tors. theta energy: -78.904 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1048.413632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.413632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.413632 (E_RNA) where: Base-Base interactions energy: -605.317 where: short stacking energy: -268.513 Base-Backbone interact. energy: -0.160 local terms energy: -298.936938 where: bonds (distance) C4'-P energy: -54.603 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -62.934 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -87.147 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1011.081959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.081959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.881959 (E_RNA) where: Base-Base interactions energy: -574.156 where: short stacking energy: -240.349 Base-Backbone interact. energy: 0.968 local terms energy: -295.693716 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -62.947 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -81.002 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -928.671114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.671114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.471114 (E_RNA) where: Base-Base interactions energy: -525.915 where: short stacking energy: -216.762 Base-Backbone interact. energy: -0.279 local terms energy: -260.277361 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -64.637 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -920.444534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.444534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.444534 (E_RNA) where: Base-Base interactions energy: -526.127 where: short stacking energy: -230.123 Base-Backbone interact. energy: -1.505 local terms energy: -248.812798 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -56.983 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -855.354077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.354077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.154077 (E_RNA) where: Base-Base interactions energy: -488.783 where: short stacking energy: -215.096 Base-Backbone interact. energy: 2.900 local terms energy: -227.271124 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -53.773 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -853.360736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.360736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.160736 (E_RNA) where: Base-Base interactions energy: -485.560 where: short stacking energy: -202.543 Base-Backbone interact. energy: -0.883 local terms energy: -224.717904 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -818.531131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.531131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.331131 (E_RNA) where: Base-Base interactions energy: -460.800 where: short stacking energy: -190.282 Base-Backbone interact. energy: 4.624 local terms energy: -220.155947 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -55.172 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -767.356379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.356379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.956379 (E_RNA) where: Base-Base interactions energy: -406.583 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.911 local terms energy: -219.462001 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1078.258558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.258558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.258558 (E_RNA) where: Base-Base interactions energy: -620.289 where: short stacking energy: -273.552 Base-Backbone interact. energy: -0.601 local terms energy: -313.367827 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -67.943 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -86.097 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1048.147617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.147617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.147617 (E_RNA) where: Base-Base interactions energy: -605.652 where: short stacking energy: -279.441 Base-Backbone interact. energy: -0.197 local terms energy: -298.298914 where: bonds (distance) C4'-P energy: -60.751 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -64.630 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -90.497 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1023.573506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.573506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.373506 (E_RNA) where: Base-Base interactions energy: -582.209 where: short stacking energy: -272.442 Base-Backbone interact. energy: -0.306 local terms energy: -298.858352 where: bonds (distance) C4'-P energy: -60.106 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -63.964 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -87.511 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1041.698500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.698500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.098500 (E_RNA) where: Base-Base interactions energy: -632.640 where: short stacking energy: -258.895 Base-Backbone interact. energy: 1.166 local terms energy: -271.623609 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -55.609 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -80.002 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -938.499127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.499127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.299127 (E_RNA) where: Base-Base interactions energy: -533.826 where: short stacking energy: -229.737 Base-Backbone interact. energy: -0.334 local terms energy: -262.138895 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -75.972 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -936.974655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.974655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.774655 (E_RNA) where: Base-Base interactions energy: -530.634 where: short stacking energy: -219.366 Base-Backbone interact. energy: -1.278 local terms energy: -262.862742 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -58.539 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -61.302 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -867.800415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.800415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.400415 (E_RNA) where: Base-Base interactions energy: -486.672 where: short stacking energy: -210.860 Base-Backbone interact. energy: -0.733 local terms energy: -239.995050 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -60.572 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -816.658727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.658727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.258727 (E_RNA) where: Base-Base interactions energy: -468.397 where: short stacking energy: -184.077 Base-Backbone interact. energy: -0.181 local terms energy: -207.681563 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -808.244802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.244802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.444802 (E_RNA) where: Base-Base interactions energy: -426.288 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.057 local terms energy: -245.100064 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -55.213 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -47.461 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: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -723.974976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.974976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.374976 (E_RNA) where: Base-Base interactions energy: -384.932 where: short stacking energy: -162.090 Base-Backbone interact. energy: 1.256 local terms energy: -210.699158 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -30.441 Dist. restrs. and SS energy: -129.600 (S_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: 400 Temperature: 0.900000 Total energy: -1080.251194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.251194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.051194 (E_RNA) where: Base-Base interactions energy: -619.931 where: short stacking energy: -282.643 Base-Backbone interact. energy: 0.089 local terms energy: -318.208729 where: bonds (distance) C4'-P energy: -61.255 bonds (distance) P-C4' energy: -62.913 flat angles C4'-P-C4' energy: -60.771 flat angles P-C4'-P energy: -47.617 tors. eta vs tors. theta energy: -85.652 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1038.759613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.759613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.559613 (E_RNA) where: Base-Base interactions energy: -596.689 where: short stacking energy: -267.685 Base-Backbone interact. energy: -0.958 local terms energy: -298.913003 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -57.205 flat angles C4'-P-C4' energy: -69.561 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -85.762 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1031.051286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.051286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.851286 (E_RNA) where: Base-Base interactions energy: -593.632 where: short stacking energy: -254.922 Base-Backbone interact. energy: 0.595 local terms energy: -295.814175 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -64.176 flat angles P-C4'-P energy: -42.994 tors. eta vs tors. theta energy: -81.347 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1057.469968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.469968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.469968 (E_RNA) where: Base-Base interactions energy: -606.818 where: short stacking energy: -260.549 Base-Backbone interact. energy: 0.268 local terms energy: -306.919414 where: bonds (distance) C4'-P energy: -58.004 bonds (distance) P-C4' energy: -64.114 flat angles C4'-P-C4' energy: -57.717 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -91.300 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -980.803478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.803478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.203478 (E_RNA) where: Base-Base interactions energy: -573.380 where: short stacking energy: -239.533 Base-Backbone interact. energy: -0.609 local terms energy: -268.215009 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -72.195 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -887.503081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.503081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.303081 (E_RNA) where: Base-Base interactions energy: -498.049 where: short stacking energy: -222.486 Base-Backbone interact. energy: 1.092 local terms energy: -248.345703 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -58.192 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -60.295 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -894.675002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.675002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.675002 (E_RNA) where: Base-Base interactions energy: -503.877 where: short stacking energy: -230.333 Base-Backbone interact. energy: -0.528 local terms energy: -246.270495 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -71.574 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -813.527013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.527013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.327013 (E_RNA) where: Base-Base interactions energy: -462.491 where: short stacking energy: -169.222 Base-Backbone interact. energy: -1.420 local terms energy: -207.416427 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -790.878490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.878490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.278490 (E_RNA) where: Base-Base interactions energy: -424.112 where: short stacking energy: -177.374 Base-Backbone interact. energy: -1.560 local terms energy: -226.606511 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -706.875843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.875843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.675843 (E_RNA) where: Base-Base interactions energy: -367.044 where: short stacking energy: -150.791 Base-Backbone interact. energy: -3.711 local terms energy: -202.920815 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -34.305 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: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1087.492482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.492482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.492482 (E_RNA) where: Base-Base interactions energy: -627.440 where: short stacking energy: -289.373 Base-Backbone interact. energy: -0.562 local terms energy: -315.490017 where: bonds (distance) C4'-P energy: -57.821 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -61.574 flat angles P-C4'-P energy: -50.012 tors. eta vs tors. theta energy: -91.745 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1041.844133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.844133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.844133 (E_RNA) where: Base-Base interactions energy: -600.336 where: short stacking energy: -259.596 Base-Backbone interact. energy: -0.628 local terms energy: -296.879671 where: bonds (distance) C4'-P energy: -59.057 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -72.540 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1044.492701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.492701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.292701 (E_RNA) where: Base-Base interactions energy: -606.552 where: short stacking energy: -255.567 Base-Backbone interact. energy: -0.527 local terms energy: -295.214593 where: bonds (distance) C4'-P energy: -57.287 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -68.007 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -78.223 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1062.573000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.573000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.373000 (E_RNA) where: Base-Base interactions energy: -628.953 where: short stacking energy: -283.799 Base-Backbone interact. energy: -0.570 local terms energy: -290.850414 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -62.603 flat angles P-C4'-P energy: -44.376 tors. eta vs tors. theta energy: -83.846 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -984.242831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.242831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.842831 (E_RNA) where: Base-Base interactions energy: -558.611 where: short stacking energy: -244.814 Base-Backbone interact. energy: 2.009 local terms energy: -287.240634 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -56.886 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -73.980 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -918.931895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.931895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.531895 (E_RNA) where: Base-Base interactions energy: -517.823 where: short stacking energy: -234.843 Base-Backbone interact. energy: -0.651 local terms energy: -260.057393 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -67.386 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -914.881083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.881083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.881083 (E_RNA) where: Base-Base interactions energy: -519.129 where: short stacking energy: -219.381 Base-Backbone interact. energy: 0.348 local terms energy: -252.099960 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -65.151 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -824.860258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.860258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.660258 (E_RNA) where: Base-Base interactions energy: -438.595 where: short stacking energy: -176.491 Base-Backbone interact. energy: 1.630 local terms energy: -245.696208 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -59.805 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -842.169132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.169132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.169132 (E_RNA) where: Base-Base interactions energy: -461.605 where: short stacking energy: -178.690 Base-Backbone interact. energy: 2.790 local terms energy: -239.354284 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -59.506 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -62.352 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -725.548586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.548586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.348586 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -158.214 Base-Backbone interact. energy: -1.562 local terms energy: -184.982083 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: -133.200 (S_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: 402 Temperature: 0.900000 Total energy: -1083.896799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.896799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.496799 (E_RNA) where: Base-Base interactions energy: -616.981 where: short stacking energy: -287.713 Base-Backbone interact. energy: 0.075 local terms energy: -326.591007 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -59.236 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -46.063 tors. eta vs tors. theta energy: -94.283 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1057.672493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.672493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.472493 (E_RNA) where: Base-Base interactions energy: -608.309 where: short stacking energy: -264.619 Base-Backbone interact. energy: -0.799 local terms energy: -306.364412 where: bonds (distance) C4'-P energy: -59.146 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -65.869 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -81.899 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1036.489998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.489998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.489998 (E_RNA) where: Base-Base interactions energy: -595.433 where: short stacking energy: -257.122 Base-Backbone interact. energy: 0.833 local terms energy: -297.890810 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -67.144 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -85.312 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1025.560747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.560747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.560747 (E_RNA) where: Base-Base interactions energy: -594.058 where: short stacking energy: -248.030 Base-Backbone interact. energy: -0.644 local terms energy: -286.858761 where: bonds (distance) C4'-P energy: -58.100 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -78.633 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -940.916769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.916769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.916769 (E_RNA) where: Base-Base interactions energy: -512.380 where: short stacking energy: -219.668 Base-Backbone interact. energy: -1.133 local terms energy: -283.404449 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -61.574 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -71.508 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -914.136913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.136913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.936913 (E_RNA) where: Base-Base interactions energy: -521.025 where: short stacking energy: -226.401 Base-Backbone interact. energy: -0.035 local terms energy: -250.877007 where: bonds (distance) C4'-P energy: -55.909 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -917.675165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.675165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.075165 (E_RNA) where: Base-Base interactions energy: -541.380 where: short stacking energy: -214.309 Base-Backbone interact. energy: 6.945 local terms energy: -244.640113 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -60.440 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -826.066765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.066765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.066765 (E_RNA) where: Base-Base interactions energy: -453.708 where: short stacking energy: -180.959 Base-Backbone interact. energy: -0.918 local terms energy: -236.441557 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -56.546 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -51.261 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: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -843.409559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.409559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.809559 (E_RNA) where: Base-Base interactions energy: -460.905 where: short stacking energy: -195.899 Base-Backbone interact. energy: -0.849 local terms energy: -243.055497 where: bonds (distance) C4'-P energy: -54.057 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -66.083 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -730.591314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.591314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.591314 (E_RNA) where: Base-Base interactions energy: -389.100 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.829 local terms energy: -205.662966 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -41.382 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: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1075.971023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.971023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.771023 (E_RNA) where: Base-Base interactions energy: -617.133 where: short stacking energy: -272.105 Base-Backbone interact. energy: -0.164 local terms energy: -316.473952 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -64.632 flat angles P-C4'-P energy: -51.692 tors. eta vs tors. theta energy: -85.960 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1082.798661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.798661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.798661 (E_RNA) where: Base-Base interactions energy: -631.992 where: short stacking energy: -288.394 Base-Backbone interact. energy: -0.947 local terms energy: -305.859183 where: bonds (distance) C4'-P energy: -58.346 bonds (distance) P-C4' energy: -59.241 flat angles C4'-P-C4' energy: -64.249 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -82.882 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1029.854981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.854981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.654981 (E_RNA) where: Base-Base interactions energy: -584.828 where: short stacking energy: -259.091 Base-Backbone interact. energy: 0.652 local terms energy: -303.479024 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -57.964 flat angles C4'-P-C4' energy: -63.119 flat angles P-C4'-P energy: -49.436 tors. eta vs tors. theta energy: -80.109 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1008.338201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.338201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.138201 (E_RNA) where: Base-Base interactions energy: -581.600 where: short stacking energy: -264.527 Base-Backbone interact. energy: -0.994 local terms energy: -283.544462 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -61.887 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -79.219 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -964.314500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.314500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.914500 (E_RNA) where: Base-Base interactions energy: -543.813 where: short stacking energy: -243.573 Base-Backbone interact. energy: -0.273 local terms energy: -279.829024 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -61.784 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -67.568 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -899.703709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.703709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.703709 (E_RNA) where: Base-Base interactions energy: -502.217 where: short stacking energy: -209.336 Base-Backbone interact. energy: 0.027 local terms energy: -253.514145 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -62.685 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -894.630563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.630563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.630563 (E_RNA) where: Base-Base interactions energy: -508.550 where: short stacking energy: -219.441 Base-Backbone interact. energy: 2.710 local terms energy: -244.790715 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -67.950 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -835.989984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.989984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.989984 (E_RNA) where: Base-Base interactions energy: -467.493 where: short stacking energy: -183.919 Base-Backbone interact. energy: -1.536 local terms energy: -222.960267 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -823.007243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.007243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.807243 (E_RNA) where: Base-Base interactions energy: -448.282 where: short stacking energy: -183.913 Base-Backbone interact. energy: -0.376 local terms energy: -232.149420 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -735.470327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.470327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.070327 (E_RNA) where: Base-Base interactions energy: -394.859 where: short stacking energy: -153.661 Base-Backbone interact. energy: 2.247 local terms energy: -211.458347 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1087.041196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.041196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.041196 (E_RNA) where: Base-Base interactions energy: -632.701 where: short stacking energy: -282.845 Base-Backbone interact. energy: -0.765 local terms energy: -309.576011 where: bonds (distance) C4'-P energy: -54.902 bonds (distance) P-C4' energy: -58.715 flat angles C4'-P-C4' energy: -62.403 flat angles P-C4'-P energy: -48.321 tors. eta vs tors. theta energy: -85.236 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1051.880289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.880289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.880289 (E_RNA) where: Base-Base interactions energy: -606.582 where: short stacking energy: -271.689 Base-Backbone interact. energy: 0.055 local terms energy: -301.353881 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -70.540 flat angles P-C4'-P energy: -46.613 tors. eta vs tors. theta energy: -82.156 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1023.176915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.176915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.776915 (E_RNA) where: Base-Base interactions energy: -586.534 where: short stacking energy: -256.170 Base-Backbone interact. energy: -0.604 local terms energy: -295.639046 where: bonds (distance) C4'-P energy: -59.448 bonds (distance) P-C4' energy: -56.645 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -46.072 tors. eta vs tors. theta energy: -78.698 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1028.315572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.315572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.315572 (E_RNA) where: Base-Base interactions energy: -597.049 where: short stacking energy: -255.178 Base-Backbone interact. energy: -0.349 local terms energy: -286.917946 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -51.981 flat angles C4'-P-C4' energy: -59.869 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -84.287 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -936.778548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.778548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.378548 (E_RNA) where: Base-Base interactions energy: -538.476 where: short stacking energy: -238.446 Base-Backbone interact. energy: -1.219 local terms energy: -256.683178 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -70.000 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -916.704881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.704881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.504881 (E_RNA) where: Base-Base interactions energy: -514.490 where: short stacking energy: -214.988 Base-Backbone interact. energy: 0.199 local terms energy: -260.214055 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -53.781 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -68.682 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -883.917315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.917315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.317315 (E_RNA) where: Base-Base interactions energy: -510.110 where: short stacking energy: -217.288 Base-Backbone interact. energy: 0.039 local terms energy: -235.246667 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -60.785 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -824.450491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.450491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.250491 (E_RNA) where: Base-Base interactions energy: -478.348 where: short stacking energy: -175.347 Base-Backbone interact. energy: -0.615 local terms energy: -203.287844 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -779.763058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.763058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.563058 (E_RNA) where: Base-Base interactions energy: -433.119 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.780 local terms energy: -203.664285 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -732.437181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.437181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.437181 (E_RNA) where: Base-Base interactions energy: -380.731 where: short stacking energy: -145.968 Base-Backbone interact. energy: -0.821 local terms energy: -215.885184 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1092.081964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.081964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.881964 (E_RNA) where: Base-Base interactions energy: -638.818 where: short stacking energy: -288.033 Base-Backbone interact. energy: -0.775 local terms energy: -310.289060 where: bonds (distance) C4'-P energy: -59.147 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -66.767 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -88.239 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1032.729138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.729138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.729138 (E_RNA) where: Base-Base interactions energy: -587.769 where: short stacking energy: -264.254 Base-Backbone interact. energy: -0.956 local terms energy: -300.003460 where: bonds (distance) C4'-P energy: -55.578 bonds (distance) P-C4' energy: -58.825 flat angles C4'-P-C4' energy: -65.291 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -80.023 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1039.295789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.295789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.495789 (E_RNA) where: Base-Base interactions energy: -606.657 where: short stacking energy: -277.742 Base-Backbone interact. energy: -0.155 local terms energy: -295.683342 where: bonds (distance) C4'-P energy: -51.808 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -65.909 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -82.037 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: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -991.206124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.206124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.206124 (E_RNA) where: Base-Base interactions energy: -573.116 where: short stacking energy: -240.660 Base-Backbone interact. energy: -1.477 local terms energy: -272.613118 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -76.705 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -926.110341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.110341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.510341 (E_RNA) where: Base-Base interactions energy: -535.616 where: short stacking energy: -211.305 Base-Backbone interact. energy: 0.724 local terms energy: -252.618083 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -65.625 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -892.815859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.815859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.815859 (E_RNA) where: Base-Base interactions energy: -526.512 where: short stacking energy: -208.931 Base-Backbone interact. energy: 1.270 local terms energy: -232.573855 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -48.036 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: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -891.858282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.858282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.458281 (E_RNA) where: Base-Base interactions energy: -510.484 where: short stacking energy: -213.403 Base-Backbone interact. energy: -1.211 local terms energy: -239.763501 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -56.200 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -782.294846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.294846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.094846 (E_RNA) where: Base-Base interactions energy: -426.088 where: short stacking energy: -164.221 Base-Backbone interact. energy: -2.283 local terms energy: -211.723345 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -799.802318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.802318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.602318 (E_RNA) where: Base-Base interactions energy: -445.046 where: short stacking energy: -183.402 Base-Backbone interact. energy: -0.014 local terms energy: -212.541876 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -55.608 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -723.389128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.389128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.989128 (E_RNA) where: Base-Base interactions energy: -392.022 where: short stacking energy: -166.023 Base-Backbone interact. energy: 1.769 local terms energy: -201.736408 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -38.230 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: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1076.250112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.250112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.250112 (E_RNA) where: Base-Base interactions energy: -628.639 where: short stacking energy: -270.416 Base-Backbone interact. energy: -0.524 local terms energy: -303.086938 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -56.475 flat angles C4'-P-C4' energy: -69.216 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -82.538 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1031.881920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.881920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.681920 (E_RNA) where: Base-Base interactions energy: -582.695 where: short stacking energy: -266.789 Base-Backbone interact. energy: -0.935 local terms energy: -306.051727 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -61.315 flat angles C4'-P-C4' energy: -65.012 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -89.273 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1011.926600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.926600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.726600 (E_RNA) where: Base-Base interactions energy: -571.716 where: short stacking energy: -266.146 Base-Backbone interact. energy: -0.153 local terms energy: -297.857293 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -61.127 flat angles P-C4'-P energy: -47.782 tors. eta vs tors. theta energy: -85.820 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -995.062495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.062495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.862495 (E_RNA) where: Base-Base interactions energy: -586.545 where: short stacking energy: -246.531 Base-Backbone interact. energy: -0.163 local terms energy: -266.154220 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -69.139 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -923.609949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.609949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.609949 (E_RNA) where: Base-Base interactions energy: -542.754 where: short stacking energy: -223.469 Base-Backbone interact. energy: -0.998 local terms energy: -235.858343 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -59.745 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -916.298371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.298371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.098371 (E_RNA) where: Base-Base interactions energy: -541.372 where: short stacking energy: -218.889 Base-Backbone interact. energy: -0.419 local terms energy: -232.307322 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -56.999 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -901.749484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.749484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.549484 (E_RNA) where: Base-Base interactions energy: -506.462 where: short stacking energy: -220.161 Base-Backbone interact. energy: 3.180 local terms energy: -256.267301 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -46.912 tors. eta vs tors. theta energy: -71.686 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -836.043934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.043934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.643934 (E_RNA) where: Base-Base interactions energy: -474.856 where: short stacking energy: -206.007 Base-Backbone interact. energy: 1.260 local terms energy: -222.048309 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -53.859 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -793.548316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.548316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.548316 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -174.243 Base-Backbone interact. energy: -1.126 local terms energy: -215.303844 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -748.387182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.387182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.187182 (E_RNA) where: Base-Base interactions energy: -411.526 where: short stacking energy: -166.469 Base-Backbone interact. energy: -2.268 local terms energy: -192.392549 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1080.652907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.652907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.452907 (E_RNA) where: Base-Base interactions energy: -628.890 where: short stacking energy: -282.731 Base-Backbone interact. energy: -0.362 local terms energy: -309.200727 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -65.381 flat angles P-C4'-P energy: -44.655 tors. eta vs tors. theta energy: -88.962 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1036.287829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.287829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.287829 (E_RNA) where: Base-Base interactions energy: -601.488 where: short stacking energy: -260.415 Base-Backbone interact. energy: 1.291 local terms energy: -292.090518 where: bonds (distance) C4'-P energy: -60.617 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -77.555 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1001.191340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.191340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.791340 (E_RNA) where: Base-Base interactions energy: -568.015 where: short stacking energy: -253.142 Base-Backbone interact. energy: -2.319 local terms energy: -290.457873 where: bonds (distance) C4'-P energy: -55.043 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -62.992 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -76.584 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1003.333112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.333112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.733112 (E_RNA) where: Base-Base interactions energy: -574.102 where: short stacking energy: -258.215 Base-Backbone interact. energy: 0.382 local terms energy: -291.013114 where: bonds (distance) C4'-P energy: -54.903 bonds (distance) P-C4' energy: -60.095 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -78.626 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -934.284463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.284463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.884463 (E_RNA) where: Base-Base interactions energy: -536.144 where: short stacking energy: -231.067 Base-Backbone interact. energy: -0.299 local terms energy: -257.440607 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -64.071 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -922.345815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.345815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.545815 (E_RNA) where: Base-Base interactions energy: -539.600 where: short stacking energy: -228.060 Base-Backbone interact. energy: -0.628 local terms energy: -245.318231 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -60.743 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: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -873.654464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.654464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.854464 (E_RNA) where: Base-Base interactions energy: -482.364 where: short stacking energy: -216.739 Base-Backbone interact. energy: -1.183 local terms energy: -253.307432 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -64.665 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -826.515561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.515561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.515561 (E_RNA) where: Base-Base interactions energy: -453.845 where: short stacking energy: -188.312 Base-Backbone interact. energy: -2.034 local terms energy: -226.635901 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -763.807975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.807975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.607975 (E_RNA) where: Base-Base interactions energy: -409.194 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.651 local terms energy: -211.762387 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -57.750 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -799.880740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.880740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.680740 (E_RNA) where: Base-Base interactions energy: -449.162 where: short stacking energy: -177.149 Base-Backbone interact. energy: -0.237 local terms energy: -208.281815 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1101.744817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.744817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.544817 (E_RNA) where: Base-Base interactions energy: -642.079 where: short stacking energy: -288.294 Base-Backbone interact. energy: -0.081 local terms energy: -317.384984 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -59.765 flat angles C4'-P-C4' energy: -70.447 flat angles P-C4'-P energy: -43.875 tors. eta vs tors. theta energy: -89.069 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1055.021897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.021897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.821897 (E_RNA) where: Base-Base interactions energy: -628.217 where: short stacking energy: -280.999 Base-Backbone interact. energy: -0.115 local terms energy: -284.489125 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -65.309 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -81.287 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1003.959100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.959100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.559100 (E_RNA) where: Base-Base interactions energy: -560.997 where: short stacking energy: -251.226 Base-Backbone interact. energy: -1.070 local terms energy: -301.492719 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -61.722 flat angles C4'-P-C4' energy: -65.291 flat angles P-C4'-P energy: -43.507 tors. eta vs tors. theta energy: -80.504 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1001.625972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.625972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.425972 (E_RNA) where: Base-Base interactions energy: -578.677 where: short stacking energy: -262.300 Base-Backbone interact. energy: 2.337 local terms energy: -283.085717 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -47.460 tors. eta vs tors. theta energy: -76.706 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -963.182059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.182059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.982059 (E_RNA) where: Base-Base interactions energy: -549.448 where: short stacking energy: -227.676 Base-Backbone interact. energy: -1.119 local terms energy: -270.415190 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -71.378 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -893.808164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.808164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.608164 (E_RNA) where: Base-Base interactions energy: -496.306 where: short stacking energy: -205.323 Base-Backbone interact. energy: -0.414 local terms energy: -254.888279 where: bonds (distance) C4'-P energy: -65.562 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -55.509 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -914.216960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.216960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.416960 (E_RNA) where: Base-Base interactions energy: -503.142 where: short stacking energy: -217.512 Base-Backbone interact. energy: -0.886 local terms energy: -273.388976 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -61.586 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -67.093 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -830.075896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.075896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.875896 (E_RNA) where: Base-Base interactions energy: -465.812 where: short stacking energy: -199.928 Base-Backbone interact. energy: 1.551 local terms energy: -223.615572 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -55.528 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -804.406410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.406410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.206410 (E_RNA) where: Base-Base interactions energy: -445.242 where: short stacking energy: -185.120 Base-Backbone interact. energy: -1.376 local terms energy: -224.588001 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -776.443101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.443101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.843101 (E_RNA) where: Base-Base interactions energy: -420.031 where: short stacking energy: -175.344 Base-Backbone interact. energy: -0.246 local terms energy: -217.566042 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1083.853148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.853148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.853148 (E_RNA) where: Base-Base interactions energy: -642.494 where: short stacking energy: -281.325 Base-Backbone interact. energy: 0.648 local terms energy: -298.007144 where: bonds (distance) C4'-P energy: -56.474 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -66.342 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -84.508 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1056.751966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.751966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.751966 (E_RNA) where: Base-Base interactions energy: -612.516 where: short stacking energy: -262.944 Base-Backbone interact. energy: 0.188 local terms energy: -300.424221 where: bonds (distance) C4'-P energy: -62.922 bonds (distance) P-C4' energy: -60.135 flat angles C4'-P-C4' energy: -59.486 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -76.019 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1019.682738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.682738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.482738 (E_RNA) where: Base-Base interactions energy: -587.540 where: short stacking energy: -263.414 Base-Backbone interact. energy: -0.650 local terms energy: -289.292322 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -63.076 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -83.094 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -982.532368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.532368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.332368 (E_RNA) where: Base-Base interactions energy: -556.234 where: short stacking energy: -242.787 Base-Backbone interact. energy: -0.730 local terms energy: -283.368288 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -62.545 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -71.411 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -939.027264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.027264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.827264 (E_RNA) where: Base-Base interactions energy: -532.989 where: short stacking energy: -232.887 Base-Backbone interact. energy: -0.825 local terms energy: -263.013412 where: bonds (distance) C4'-P energy: -51.924 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -66.679 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -927.453883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.453883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.053883 (E_RNA) where: Base-Base interactions energy: -533.067 where: short stacking energy: -246.998 Base-Backbone interact. energy: -0.730 local terms energy: -253.257140 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -67.415 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -894.806434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.806434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.806434 (E_RNA) where: Base-Base interactions energy: -519.406 where: short stacking energy: -213.665 Base-Backbone interact. energy: -1.305 local terms energy: -230.095503 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -802.422207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.422207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.022207 (E_RNA) where: Base-Base interactions energy: -437.462 where: short stacking energy: -186.237 Base-Backbone interact. energy: 0.998 local terms energy: -225.557670 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -766.764780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.764780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.364780 (E_RNA) where: Base-Base interactions energy: -421.706 where: short stacking energy: -184.181 Base-Backbone interact. energy: 0.089 local terms energy: -204.747773 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -772.822745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.822745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.822745 (E_RNA) where: Base-Base interactions energy: -418.836 where: short stacking energy: -178.536 Base-Backbone interact. energy: -1.571 local terms energy: -208.416593 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1087.548217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.548217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.348217 (E_RNA) where: Base-Base interactions energy: -638.402 where: short stacking energy: -284.680 Base-Backbone interact. energy: -0.647 local terms energy: -306.298725 where: bonds (distance) C4'-P energy: -65.412 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -60.463 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -86.763 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1037.103912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.103912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.903912 (E_RNA) where: Base-Base interactions energy: -592.944 where: short stacking energy: -271.379 Base-Backbone interact. energy: -0.523 local terms energy: -301.436889 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -62.027 flat angles P-C4'-P energy: -45.367 tors. eta vs tors. theta energy: -83.821 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1015.619662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.619662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.819662 (E_RNA) where: Base-Base interactions energy: -588.054 where: short stacking energy: -249.161 Base-Backbone interact. energy: -1.474 local terms energy: -289.291767 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -66.660 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -80.194 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: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1008.470461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.470461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.270461 (E_RNA) where: Base-Base interactions energy: -590.079 where: short stacking energy: -245.075 Base-Backbone interact. energy: -0.116 local terms energy: -276.075895 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -66.434 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -67.245 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -961.944616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.944616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.944616 (E_RNA) where: Base-Base interactions energy: -534.094 where: short stacking energy: -242.305 Base-Backbone interact. energy: 0.827 local terms energy: -284.676876 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -75.149 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -931.273651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.273651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.873651 (E_RNA) where: Base-Base interactions energy: -527.753 where: short stacking energy: -237.164 Base-Backbone interact. energy: -0.326 local terms energy: -262.794424 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -55.596 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -68.110 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -825.752228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.752228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.352228 (E_RNA) where: Base-Base interactions energy: -439.586 where: short stacking energy: -191.507 Base-Backbone interact. energy: 1.050 local terms energy: -246.816854 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -59.648 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -837.097503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.097503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.697503 (E_RNA) where: Base-Base interactions energy: -459.895 where: short stacking energy: -194.680 Base-Backbone interact. energy: 0.145 local terms energy: -236.947373 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -782.577280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.577280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.577280 (E_RNA) where: Base-Base interactions energy: -433.302 where: short stacking energy: -180.229 Base-Backbone interact. energy: -1.165 local terms energy: -204.109526 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -54.354 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -735.815777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.815777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.415777 (E_RNA) where: Base-Base interactions energy: -410.817 where: short stacking energy: -159.427 Base-Backbone interact. energy: 1.896 local terms energy: -186.494877 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -31.832 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1106.253455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.253455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.253455 (E_RNA) where: Base-Base interactions energy: -642.627 where: short stacking energy: -297.085 Base-Backbone interact. energy: -0.364 local terms energy: -319.262426 where: bonds (distance) C4'-P energy: -61.159 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -68.243 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -89.530 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1028.552056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.552056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.552056 (E_RNA) where: Base-Base interactions energy: -594.636 where: short stacking energy: -266.845 Base-Backbone interact. energy: -0.251 local terms energy: -289.665059 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -55.403 flat angles C4'-P-C4' energy: -65.331 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -80.855 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1002.269298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.269298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.269298 (E_RNA) where: Base-Base interactions energy: -564.557 where: short stacking energy: -244.776 Base-Backbone interact. energy: -0.661 local terms energy: -293.051710 where: bonds (distance) C4'-P energy: -52.422 bonds (distance) P-C4' energy: -60.739 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -44.773 tors. eta vs tors. theta energy: -72.810 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -945.607762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.607762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.607762 (E_RNA) where: Base-Base interactions energy: -542.134 where: short stacking energy: -237.146 Base-Backbone interact. energy: -0.966 local terms energy: -258.507194 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -71.832 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -979.831464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.831464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.631464 (E_RNA) where: Base-Base interactions energy: -572.846 where: short stacking energy: -237.393 Base-Backbone interact. energy: 0.258 local terms energy: -265.043422 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -64.411 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -70.968 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -923.363386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.363386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.163386 (E_RNA) where: Base-Base interactions energy: -512.076 where: short stacking energy: -207.193 Base-Backbone interact. energy: 0.780 local terms energy: -269.868260 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -57.752 flat angles C4'-P-C4' energy: -63.286 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -62.419 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -807.805819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.805819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.405819 (E_RNA) where: Base-Base interactions energy: -427.104 where: short stacking energy: -179.406 Base-Backbone interact. energy: -2.012 local terms energy: -238.290432 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -789.568769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.568769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.768769 (E_RNA) where: Base-Base interactions energy: -427.255 where: short stacking energy: -176.893 Base-Backbone interact. energy: 0.906 local terms energy: -226.419478 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -42.451 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: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -796.405155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.405155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.205155 (E_RNA) where: Base-Base interactions energy: -439.335 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.604 local terms energy: -214.266273 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -740.805647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.805647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.805647 (E_RNA) where: Base-Base interactions energy: -404.642 where: short stacking energy: -149.373 Base-Backbone interact. energy: 0.936 local terms energy: -193.099981 where: bonds (distance) C4'-P energy: -55.072 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1094.906215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.906215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.506215 (E_RNA) where: Base-Base interactions energy: -640.992 where: short stacking energy: -291.163 Base-Backbone interact. energy: 2.778 local terms energy: -316.292710 where: bonds (distance) C4'-P energy: -57.539 bonds (distance) P-C4' energy: -63.260 flat angles C4'-P-C4' energy: -67.876 flat angles P-C4'-P energy: -43.045 tors. eta vs tors. theta energy: -84.573 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1059.620759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.620759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.620759 (E_RNA) where: Base-Base interactions energy: -610.031 where: short stacking energy: -275.428 Base-Backbone interact. energy: -0.343 local terms energy: -305.247084 where: bonds (distance) C4'-P energy: -58.277 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -66.587 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -80.653 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1007.015301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.015301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.815301 (E_RNA) where: Base-Base interactions energy: -578.620 where: short stacking energy: -247.671 Base-Backbone interact. energy: -0.274 local terms energy: -285.921297 where: bonds (distance) C4'-P energy: -61.858 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -61.107 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -73.288 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -991.608678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.608678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.208678 (E_RNA) where: Base-Base interactions energy: -551.382 where: short stacking energy: -244.013 Base-Backbone interact. energy: -1.515 local terms energy: -298.311537 where: bonds (distance) C4'-P energy: -61.451 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -46.600 tors. eta vs tors. theta energy: -82.350 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -974.175056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.175056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.175056 (E_RNA) where: Base-Base interactions energy: -573.831 where: short stacking energy: -221.772 Base-Backbone interact. energy: -1.433 local terms energy: -254.910832 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -59.680 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -68.292 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -874.741741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.741741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.541741 (E_RNA) where: Base-Base interactions energy: -480.650 where: short stacking energy: -221.676 Base-Backbone interact. energy: 1.816 local terms energy: -253.708446 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -69.625 flat angles P-C4'-P energy: -44.964 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -792.946943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.946943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.946943 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -180.255 Base-Backbone interact. energy: -1.782 local terms energy: -224.280870 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -790.086575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.086575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.686575 (E_RNA) where: Base-Base interactions energy: -416.056 where: short stacking energy: -179.876 Base-Backbone interact. energy: -0.420 local terms energy: -233.210256 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -809.618908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.618908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.418908 (E_RNA) where: Base-Base interactions energy: -438.633 where: short stacking energy: -184.651 Base-Backbone interact. energy: -1.227 local terms energy: -227.559189 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -750.306950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.306950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.706950 (E_RNA) where: Base-Base interactions energy: -411.339 where: short stacking energy: -167.184 Base-Backbone interact. energy: -1.689 local terms energy: -198.678515 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1082.207908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.207908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.207908 (E_RNA) where: Base-Base interactions energy: -621.395 where: short stacking energy: -276.185 Base-Backbone interact. energy: -1.273 local terms energy: -315.540027 where: bonds (distance) C4'-P energy: -54.350 bonds (distance) P-C4' energy: -64.655 flat angles C4'-P-C4' energy: -62.817 flat angles P-C4'-P energy: -44.869 tors. eta vs tors. theta energy: -88.849 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1061.320131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.320131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.120131 (E_RNA) where: Base-Base interactions energy: -616.528 where: short stacking energy: -276.348 Base-Backbone interact. energy: -0.256 local terms energy: -302.336377 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -58.490 flat angles C4'-P-C4' energy: -68.531 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -83.086 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -985.048659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.048659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.848659 (E_RNA) where: Base-Base interactions energy: -550.645 where: short stacking energy: -248.379 Base-Backbone interact. energy: 2.225 local terms energy: -294.428677 where: bonds (distance) C4'-P energy: -54.646 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -81.333 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -998.851249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.851249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.851249 (E_RNA) where: Base-Base interactions energy: -575.790 where: short stacking energy: -230.211 Base-Backbone interact. energy: -0.077 local terms energy: -278.984408 where: bonds (distance) C4'-P energy: -60.906 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -62.412 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -71.253 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -935.068578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.068578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.668578 (E_RNA) where: Base-Base interactions energy: -536.461 where: short stacking energy: -249.862 Base-Backbone interact. energy: -0.343 local terms energy: -257.864674 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -77.866 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -911.594303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.594303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.194303 (E_RNA) where: Base-Base interactions energy: -521.698 where: short stacking energy: -205.880 Base-Backbone interact. energy: -1.438 local terms energy: -248.058562 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -56.958 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -61.051 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -809.168783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.168783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.768783 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -169.171 Base-Backbone interact. energy: 0.130 local terms energy: -240.780765 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -54.902 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -801.072838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.072838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.672838 (E_RNA) where: Base-Base interactions energy: -449.566 where: short stacking energy: -177.885 Base-Backbone interact. energy: -0.376 local terms energy: -210.731312 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -790.764154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.764154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.564154 (E_RNA) where: Base-Base interactions energy: -447.139 where: short stacking energy: -172.903 Base-Backbone interact. energy: -0.204 local terms energy: -201.221912 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -738.178456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.178456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.378456 (E_RNA) where: Base-Base interactions energy: -390.622 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.970 local terms energy: -209.786477 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -47.619 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: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1086.727030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.727030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.727030 (E_RNA) where: Base-Base interactions energy: -639.169 where: short stacking energy: -284.468 Base-Backbone interact. energy: -0.720 local terms energy: -302.837698 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -62.525 flat angles C4'-P-C4' energy: -60.360 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -85.436 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1042.859158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.859158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.859158 (E_RNA) where: Base-Base interactions energy: -596.086 where: short stacking energy: -295.222 Base-Backbone interact. energy: -0.708 local terms energy: -302.064876 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -66.568 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -88.457 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1017.579365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.579365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.579365 (E_RNA) where: Base-Base interactions energy: -587.244 where: short stacking energy: -245.848 Base-Backbone interact. energy: 0.859 local terms energy: -287.193813 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -48.078 tors. eta vs tors. theta energy: -80.121 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -993.312165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.312165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.712165 (E_RNA) where: Base-Base interactions energy: -561.907 where: short stacking energy: -260.699 Base-Backbone interact. energy: -0.273 local terms energy: -292.532268 where: bonds (distance) C4'-P energy: -55.375 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -64.172 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -80.533 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -930.712007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.712007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.712007 (E_RNA) where: Base-Base interactions energy: -530.330 where: short stacking energy: -239.094 Base-Backbone interact. energy: -2.621 local terms energy: -253.761063 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -39.171 tors. eta vs tors. theta energy: -68.946 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -884.228993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.228993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.028993 (E_RNA) where: Base-Base interactions energy: -500.991 where: short stacking energy: -213.129 Base-Backbone interact. energy: 1.160 local terms energy: -242.197368 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -65.350 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -810.489368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.489368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.289368 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -199.663 Base-Backbone interact. energy: -1.161 local terms energy: -240.377027 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -56.215 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -807.439204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.439204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.039204 (E_RNA) where: Base-Base interactions energy: -438.513 where: short stacking energy: -188.199 Base-Backbone interact. energy: -1.354 local terms energy: -227.172807 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -796.802756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.802756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.602756 (E_RNA) where: Base-Base interactions energy: -449.497 where: short stacking energy: -171.274 Base-Backbone interact. energy: 0.114 local terms energy: -205.219708 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -731.917439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.917439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.917439 (E_RNA) where: Base-Base interactions energy: -399.371 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.803 local terms energy: -187.743243 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1103.781207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.781207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.581207 (E_RNA) where: Base-Base interactions energy: -636.451 where: short stacking energy: -293.775 Base-Backbone interact. energy: -0.479 local terms energy: -324.651844 where: bonds (distance) C4'-P energy: -58.176 bonds (distance) P-C4' energy: -67.023 flat angles C4'-P-C4' energy: -64.135 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -89.456 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1029.710745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.710745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.510745 (E_RNA) where: Base-Base interactions energy: -598.173 where: short stacking energy: -267.924 Base-Backbone interact. energy: -0.465 local terms energy: -288.873054 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -64.755 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -77.616 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1027.249091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.249091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.449091 (E_RNA) where: Base-Base interactions energy: -598.308 where: short stacking energy: -266.246 Base-Backbone interact. energy: -0.566 local terms energy: -291.574648 where: bonds (distance) C4'-P energy: -55.251 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -61.160 flat angles P-C4'-P energy: -46.744 tors. eta vs tors. theta energy: -75.565 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: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1003.546942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.546942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.146942 (E_RNA) where: Base-Base interactions energy: -580.585 where: short stacking energy: -251.072 Base-Backbone interact. energy: -2.620 local terms energy: -279.942241 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -64.067 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -68.017 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -938.208771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.208771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.808771 (E_RNA) where: Base-Base interactions energy: -526.906 where: short stacking energy: -234.557 Base-Backbone interact. energy: -0.498 local terms energy: -270.403886 where: bonds (distance) C4'-P energy: -57.884 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -68.431 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -859.355270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.355270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.755270 (E_RNA) where: Base-Base interactions energy: -477.119 where: short stacking energy: -212.546 Base-Backbone interact. energy: -0.556 local terms energy: -243.079963 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -60.124 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -779.615028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.615028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.615028 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -182.064 Base-Backbone interact. energy: 3.361 local terms energy: -236.375713 where: bonds (distance) C4'-P energy: -54.148 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -53.354 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -829.785617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.785617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.385617 (E_RNA) where: Base-Base interactions energy: -459.188 where: short stacking energy: -187.072 Base-Backbone interact. energy: 0.466 local terms energy: -230.664019 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -812.903964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.903964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.903964 (E_RNA) where: Base-Base interactions energy: -446.864 where: short stacking energy: -179.685 Base-Backbone interact. energy: -0.257 local terms energy: -221.782965 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -758.618927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.618927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.018927 (E_RNA) where: Base-Base interactions energy: -415.754 where: short stacking energy: -152.018 Base-Backbone interact. energy: 1.245 local terms energy: -205.509154 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1109.590011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.590011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.590011 (E_RNA) where: Base-Base interactions energy: -661.406 where: short stacking energy: -293.060 Base-Backbone interact. energy: -0.506 local terms energy: -303.677711 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -68.722 flat angles P-C4'-P energy: -46.551 tors. eta vs tors. theta energy: -87.676 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1036.416432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.416432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.416432 (E_RNA) where: Base-Base interactions energy: -608.833 where: short stacking energy: -267.563 Base-Backbone interact. energy: -1.020 local terms energy: -282.562940 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -58.196 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -75.618 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1048.129304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.129304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.929304 (E_RNA) where: Base-Base interactions energy: -618.134 where: short stacking energy: -266.353 Base-Backbone interact. energy: 3.015 local terms energy: -290.811117 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -61.174 flat angles P-C4'-P energy: -47.541 tors. eta vs tors. theta energy: -84.301 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -971.738810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.738810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.338810 (E_RNA) where: Base-Base interactions energy: -540.775 where: short stacking energy: -240.297 Base-Backbone interact. energy: 1.532 local terms energy: -292.095432 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -65.177 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -77.654 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -942.695208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.695208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.295208 (E_RNA) where: Base-Base interactions energy: -547.080 where: short stacking energy: -228.252 Base-Backbone interact. energy: -0.553 local terms energy: -254.662533 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -65.010 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -886.316873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.316873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.116873 (E_RNA) where: Base-Base interactions energy: -493.879 where: short stacking energy: -217.715 Base-Backbone interact. energy: -1.036 local terms energy: -249.201822 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -57.361 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -844.881313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.881313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.681313 (E_RNA) where: Base-Base interactions energy: -486.344 where: short stacking energy: -202.194 Base-Backbone interact. energy: 3.197 local terms energy: -219.534393 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -55.907 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -779.991681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.991681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.191681 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -185.828 Base-Backbone interact. energy: 0.394 local terms energy: -230.096540 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -801.919224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.919224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.719224 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -177.801 Base-Backbone interact. energy: 0.863 local terms energy: -216.015495 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -720.265264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.265264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.465264 (E_RNA) where: Base-Base interactions energy: -403.798 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.122 local terms energy: -179.545027 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1098.826879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.826879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.826879 (E_RNA) where: Base-Base interactions energy: -638.025 where: short stacking energy: -276.096 Base-Backbone interact. energy: -0.916 local terms energy: -315.885645 where: bonds (distance) C4'-P energy: -61.500 bonds (distance) P-C4' energy: -62.360 flat angles C4'-P-C4' energy: -62.631 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -85.799 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1061.093291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.093291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.893291 (E_RNA) where: Base-Base interactions energy: -605.001 where: short stacking energy: -273.284 Base-Backbone interact. energy: -0.046 local terms energy: -313.845595 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -63.147 flat angles C4'-P-C4' energy: -61.887 flat angles P-C4'-P energy: -49.968 tors. eta vs tors. theta energy: -85.554 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1029.362228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.362228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.162228 (E_RNA) where: Base-Base interactions energy: -604.590 where: short stacking energy: -246.437 Base-Backbone interact. energy: 0.442 local terms energy: -283.014430 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -58.234 flat angles C4'-P-C4' energy: -64.278 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -82.466 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -978.608023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.608023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.408023 (E_RNA) where: Base-Base interactions energy: -557.124 where: short stacking energy: -239.121 Base-Backbone interact. energy: -1.467 local terms energy: -277.817217 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -60.671 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -71.514 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -931.100195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.100195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.700195 (E_RNA) where: Base-Base interactions energy: -528.552 where: short stacking energy: -229.762 Base-Backbone interact. energy: -1.757 local terms energy: -260.390886 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -58.227 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -69.656 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -874.200178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.200178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.000178 (E_RNA) where: Base-Base interactions energy: -473.580 where: short stacking energy: -215.547 Base-Backbone interact. energy: 0.876 local terms energy: -259.296955 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -60.985 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -57.497 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -861.945018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.945018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.945018 (E_RNA) where: Base-Base interactions energy: -486.512 where: short stacking energy: -201.334 Base-Backbone interact. energy: 3.411 local terms energy: -234.844916 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -813.503034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.503034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.303034 (E_RNA) where: Base-Base interactions energy: -462.660 where: short stacking energy: -179.507 Base-Backbone interact. energy: 0.813 local terms energy: -209.456394 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -790.696310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.696310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.496310 (E_RNA) where: Base-Base interactions energy: -432.225 where: short stacking energy: -185.249 Base-Backbone interact. energy: -0.917 local terms energy: -215.354670 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -678.557402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.557402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.957402 (E_RNA) where: Base-Base interactions energy: -372.878 where: short stacking energy: -150.497 Base-Backbone interact. energy: 0.149 local terms energy: -185.228898 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1105.458130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.458130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.458130 (E_RNA) where: Base-Base interactions energy: -649.663 where: short stacking energy: -275.575 Base-Backbone interact. energy: -0.270 local terms energy: -311.525214 where: bonds (distance) C4'-P energy: -59.964 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -67.120 flat angles P-C4'-P energy: -44.745 tors. eta vs tors. theta energy: -84.328 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1059.070678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.070678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.870678 (E_RNA) where: Base-Base interactions energy: -620.716 where: short stacking energy: -280.018 Base-Backbone interact. energy: -0.240 local terms energy: -295.914735 where: bonds (distance) C4'-P energy: -56.470 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -78.566 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1011.511248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.511248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.511248 (E_RNA) where: Base-Base interactions energy: -589.208 where: short stacking energy: -246.237 Base-Backbone interact. energy: 0.338 local terms energy: -278.641178 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -63.488 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -74.200 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1006.773882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.773882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.573882 (E_RNA) where: Base-Base interactions energy: -585.888 where: short stacking energy: -241.755 Base-Backbone interact. energy: 1.371 local terms energy: -280.056876 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -59.839 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -71.850 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -961.292196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.292196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.492196 (E_RNA) where: Base-Base interactions energy: -552.039 where: short stacking energy: -228.992 Base-Backbone interact. energy: -0.412 local terms energy: -272.041279 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -62.309 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -849.095455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.095455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.095455 (E_RNA) where: Base-Base interactions energy: -472.646 where: short stacking energy: -203.070 Base-Backbone interact. energy: 3.449 local terms energy: -235.898588 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -54.247 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -838.447215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.447215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.247215 (E_RNA) where: Base-Base interactions energy: -472.611 where: short stacking energy: -206.215 Base-Backbone interact. energy: 1.246 local terms energy: -224.881418 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -814.795524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.795524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.195524 (E_RNA) where: Base-Base interactions energy: -442.124 where: short stacking energy: -184.961 Base-Backbone interact. energy: 1.236 local terms energy: -235.307350 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -780.378711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.378711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.178711 (E_RNA) where: Base-Base interactions energy: -419.958 where: short stacking energy: -183.358 Base-Backbone interact. energy: -0.868 local terms energy: -217.352755 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -694.819333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.819333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.819333 (E_RNA) where: Base-Base interactions energy: -377.782 where: short stacking energy: -139.165 Base-Backbone interact. energy: -1.405 local terms energy: -171.632969 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1082.367787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.367787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.367787 (E_RNA) where: Base-Base interactions energy: -647.418 where: short stacking energy: -273.765 Base-Backbone interact. energy: 3.688 local terms energy: -294.637516 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -43.812 tors. eta vs tors. theta energy: -84.796 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1048.305700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.305700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.305700 (E_RNA) where: Base-Base interactions energy: -608.379 where: short stacking energy: -283.097 Base-Backbone interact. energy: 0.166 local terms energy: -296.092663 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -59.786 flat angles C4'-P-C4' energy: -68.270 flat angles P-C4'-P energy: -45.066 tors. eta vs tors. theta energy: -78.289 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1021.140739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.140739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.940739 (E_RNA) where: Base-Base interactions energy: -584.346 where: short stacking energy: -249.808 Base-Backbone interact. energy: 0.281 local terms energy: -294.875684 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -62.020 flat angles P-C4'-P energy: -45.634 tors. eta vs tors. theta energy: -81.814 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1005.435028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.435028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.435028 (E_RNA) where: Base-Base interactions energy: -583.336 where: short stacking energy: -249.731 Base-Backbone interact. energy: 2.217 local terms energy: -280.316328 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -79.698 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -913.654247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.654247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.254247 (E_RNA) where: Base-Base interactions energy: -507.303 where: short stacking energy: -205.685 Base-Backbone interact. energy: -2.723 local terms energy: -263.227927 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -59.634 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -57.192 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -887.615345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.615345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.415345 (E_RNA) where: Base-Base interactions energy: -502.975 where: short stacking energy: -220.748 Base-Backbone interact. energy: -0.502 local terms energy: -241.938693 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -61.012 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -819.183356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.183356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.183356 (E_RNA) where: Base-Base interactions energy: -458.997 where: short stacking energy: -193.762 Base-Backbone interact. energy: 3.838 local terms energy: -220.024763 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -63.024 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -805.480270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.480270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.480270 (E_RNA) where: Base-Base interactions energy: -459.517 where: short stacking energy: -171.961 Base-Backbone interact. energy: -1.083 local terms energy: -200.880388 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -773.027012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.027012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.627012 (E_RNA) where: Base-Base interactions energy: -413.762 where: short stacking energy: -184.290 Base-Backbone interact. energy: -1.005 local terms energy: -217.859566 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -730.603476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.603476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.003476 (E_RNA) where: Base-Base interactions energy: -412.114 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.941 local terms energy: -178.949225 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1099.593363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.593363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.393363 (E_RNA) where: Base-Base interactions energy: -649.351 where: short stacking energy: -279.995 Base-Backbone interact. energy: -0.625 local terms energy: -307.416955 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -66.613 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -89.328 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1039.707437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.707437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.307437 (E_RNA) where: Base-Base interactions energy: -596.767 where: short stacking energy: -277.033 Base-Backbone interact. energy: -0.371 local terms energy: -302.168702 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -64.290 flat angles P-C4'-P energy: -48.159 tors. eta vs tors. theta energy: -82.784 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1024.894270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.894270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.894270 (E_RNA) where: Base-Base interactions energy: -579.611 where: short stacking energy: -254.337 Base-Backbone interact. energy: -0.928 local terms energy: -300.355607 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -48.149 tors. eta vs tors. theta energy: -83.489 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -998.400102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.400102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.800102 (E_RNA) where: Base-Base interactions energy: -569.818 where: short stacking energy: -248.928 Base-Backbone interact. energy: -0.191 local terms energy: -289.791290 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -61.569 flat angles C4'-P-C4' energy: -59.908 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -77.204 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -933.770801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.770801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.570801 (E_RNA) where: Base-Base interactions energy: -538.007 where: short stacking energy: -239.788 Base-Backbone interact. energy: -1.683 local terms energy: -251.881139 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -59.339 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -64.512 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -854.439892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.439892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.439892 (E_RNA) where: Base-Base interactions energy: -481.565 where: short stacking energy: -189.522 Base-Backbone interact. energy: -1.053 local terms energy: -227.821965 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -812.997083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.997083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.397083 (E_RNA) where: Base-Base interactions energy: -448.002 where: short stacking energy: -164.745 Base-Backbone interact. energy: 3.477 local terms energy: -229.872507 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -802.462316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.462316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.062316 (E_RNA) where: Base-Base interactions energy: -430.168 where: short stacking energy: -181.994 Base-Backbone interact. energy: -0.693 local terms energy: -231.200642 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -764.036874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.036874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.436874 (E_RNA) where: Base-Base interactions energy: -419.345 where: short stacking energy: -159.363 Base-Backbone interact. energy: 1.461 local terms energy: -207.552675 where: bonds (distance) C4'-P energy: -56.587 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -766.448894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.448894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.248894 (E_RNA) where: Base-Base interactions energy: -427.172 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.554 local terms energy: -196.523735 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1094.280907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.280907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.880907 (E_RNA) where: Base-Base interactions energy: -646.544 where: short stacking energy: -280.268 Base-Backbone interact. energy: -0.291 local terms energy: -307.045672 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -68.440 flat angles P-C4'-P energy: -46.260 tors. eta vs tors. theta energy: -87.166 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1055.582729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.582729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.382729 (E_RNA) where: Base-Base interactions energy: -612.426 where: short stacking energy: -270.761 Base-Backbone interact. energy: -0.633 local terms energy: -300.323827 where: bonds (distance) C4'-P energy: -57.121 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -67.147 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -82.398 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1037.858476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.858476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.858476 (E_RNA) where: Base-Base interactions energy: -598.034 where: short stacking energy: -258.117 Base-Backbone interact. energy: -0.322 local terms energy: -295.502426 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -64.886 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -82.798 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1001.244119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.244119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.044119 (E_RNA) where: Base-Base interactions energy: -576.328 where: short stacking energy: -241.022 Base-Backbone interact. energy: -0.096 local terms energy: -282.620376 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -46.202 tors. eta vs tors. theta energy: -79.330 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -923.787235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.787235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.787235 (E_RNA) where: Base-Base interactions energy: -523.114 where: short stacking energy: -234.160 Base-Backbone interact. energy: 5.257 local terms energy: -261.930159 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -65.079 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -59.051 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -884.441003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.441003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.441003 (E_RNA) where: Base-Base interactions energy: -483.032 where: short stacking energy: -218.531 Base-Backbone interact. energy: -1.246 local terms energy: -256.163741 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -59.943 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -58.705 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -804.232591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.232591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.632591 (E_RNA) where: Base-Base interactions energy: -447.681 where: short stacking energy: -199.342 Base-Backbone interact. energy: 3.615 local terms energy: -221.566684 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -796.749040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.749040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.349040 (E_RNA) where: Base-Base interactions energy: -442.500 where: short stacking energy: -180.558 Base-Backbone interact. energy: 0.503 local terms energy: -214.352160 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -753.816016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.816016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.616016 (E_RNA) where: Base-Base interactions energy: -405.535 where: short stacking energy: -148.541 Base-Backbone interact. energy: 3.488 local terms energy: -209.569127 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -741.217147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.217147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.817147 (E_RNA) where: Base-Base interactions energy: -395.253 where: short stacking energy: -148.947 Base-Backbone interact. energy: -1.740 local terms energy: -203.824455 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -54.633 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1074.981376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.981376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.781376 (E_RNA) where: Base-Base interactions energy: -635.521 where: short stacking energy: -292.219 Base-Backbone interact. energy: -0.712 local terms energy: -296.548474 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -58.625 flat angles C4'-P-C4' energy: -63.282 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -85.741 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1077.252099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.252099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.252099 (E_RNA) where: Base-Base interactions energy: -621.113 where: short stacking energy: -270.064 Base-Backbone interact. energy: -0.321 local terms energy: -311.818030 where: bonds (distance) C4'-P energy: -61.759 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -61.643 flat angles P-C4'-P energy: -49.501 tors. eta vs tors. theta energy: -81.004 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1018.515919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.515919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.115919 (E_RNA) where: Base-Base interactions energy: -590.123 where: short stacking energy: -257.444 Base-Backbone interact. energy: -0.927 local terms energy: -287.065752 where: bonds (distance) C4'-P energy: -57.740 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -67.799 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -82.076 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -995.290365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.290365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.090365 (E_RNA) where: Base-Base interactions energy: -595.942 where: short stacking energy: -243.171 Base-Backbone interact. energy: -1.022 local terms energy: -256.126146 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -69.241 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -894.180977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.180977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.180977 (E_RNA) where: Base-Base interactions energy: -503.736 where: short stacking energy: -199.372 Base-Backbone interact. energy: -2.518 local terms energy: -243.926922 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -886.707857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.707857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.507857 (E_RNA) where: Base-Base interactions energy: -490.322 where: short stacking energy: -202.080 Base-Backbone interact. energy: -0.234 local terms energy: -253.952156 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -59.742 flat angles C4'-P-C4' energy: -58.516 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -794.078475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.078475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.478475 (E_RNA) where: Base-Base interactions energy: -441.640 where: short stacking energy: -175.906 Base-Backbone interact. energy: -0.951 local terms energy: -212.887583 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -765.154759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.154759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.754759 (E_RNA) where: Base-Base interactions energy: -401.680 where: short stacking energy: -161.984 Base-Backbone interact. energy: 1.723 local terms energy: -224.797777 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -758.027117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.027117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.027117 (E_RNA) where: Base-Base interactions energy: -400.339 where: short stacking energy: -154.199 Base-Backbone interact. energy: -0.484 local terms energy: -213.204083 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -741.469234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.469234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.669234 (E_RNA) where: Base-Base interactions energy: -387.368 where: short stacking energy: -142.470 Base-Backbone interact. energy: 0.371 local terms energy: -217.672197 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: -136.800 (S_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: 423 Temperature: 0.900000 Total energy: -1063.314708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.314708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.314708 (E_RNA) where: Base-Base interactions energy: -603.070 where: short stacking energy: -275.259 Base-Backbone interact. energy: -0.563 local terms energy: -315.681724 where: bonds (distance) C4'-P energy: -59.175 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -68.697 flat angles P-C4'-P energy: -48.583 tors. eta vs tors. theta energy: -84.976 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1042.784986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.784986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.784986 (E_RNA) where: Base-Base interactions energy: -597.232 where: short stacking energy: -251.900 Base-Backbone interact. energy: -1.847 local terms energy: -299.706399 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -61.155 flat angles C4'-P-C4' energy: -62.237 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -78.536 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1065.673475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.673475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.473475 (E_RNA) where: Base-Base interactions energy: -623.573 where: short stacking energy: -275.319 Base-Backbone interact. energy: 0.965 local terms energy: -300.865439 where: bonds (distance) C4'-P energy: -54.046 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -67.966 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -85.440 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -993.336245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.336245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.336245 (E_RNA) where: Base-Base interactions energy: -573.897 where: short stacking energy: -236.704 Base-Backbone interact. energy: -1.086 local terms energy: -274.353454 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -77.452 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -910.778967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.778967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.378967 (E_RNA) where: Base-Base interactions energy: -507.375 where: short stacking energy: -210.253 Base-Backbone interact. energy: -1.661 local terms energy: -261.342578 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -67.138 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -58.716 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -886.938190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.938190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.738190 (E_RNA) where: Base-Base interactions energy: -500.598 where: short stacking energy: -209.228 Base-Backbone interact. energy: -0.753 local terms energy: -243.387692 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -852.467118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.467118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.667118 (E_RNA) where: Base-Base interactions energy: -472.581 where: short stacking energy: -196.930 Base-Backbone interact. energy: 3.394 local terms energy: -246.480138 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -64.128 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -54.472 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: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -796.162224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.162224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.562224 (E_RNA) where: Base-Base interactions energy: -442.310 where: short stacking energy: -187.755 Base-Backbone interact. energy: -0.786 local terms energy: -214.466246 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -729.426743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.426743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.026743 (E_RNA) where: Base-Base interactions energy: -393.367 where: short stacking energy: -153.526 Base-Backbone interact. energy: 3.430 local terms energy: -208.089448 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -778.978253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.978253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.578253 (E_RNA) where: Base-Base interactions energy: -449.556 where: short stacking energy: -174.889 Base-Backbone interact. energy: 1.643 local terms energy: -190.665709 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1064.606142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.606142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.406142 (E_RNA) where: Base-Base interactions energy: -621.289 where: short stacking energy: -274.894 Base-Backbone interact. energy: -0.399 local terms energy: -300.718190 where: bonds (distance) C4'-P energy: -60.028 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -62.470 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -87.417 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1038.567143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.567143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.367143 (E_RNA) where: Base-Base interactions energy: -604.133 where: short stacking energy: -265.851 Base-Backbone interact. energy: -0.483 local terms energy: -291.750448 where: bonds (distance) C4'-P energy: -57.949 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -63.290 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -81.175 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1059.705050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.705050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.505050 (E_RNA) where: Base-Base interactions energy: -616.507 where: short stacking energy: -283.529 Base-Backbone interact. energy: -0.519 local terms energy: -300.479597 where: bonds (distance) C4'-P energy: -55.306 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -69.713 flat angles P-C4'-P energy: -41.036 tors. eta vs tors. theta energy: -83.742 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -987.999995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.999995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.999995 (E_RNA) where: Base-Base interactions energy: -573.326 where: short stacking energy: -249.272 Base-Backbone interact. energy: -1.047 local terms energy: -269.626833 where: bonds (distance) C4'-P energy: -56.316 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -72.056 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -934.921597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.921597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.721597 (E_RNA) where: Base-Base interactions energy: -552.059 where: short stacking energy: -226.265 Base-Backbone interact. energy: -1.954 local terms energy: -238.708204 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -882.583554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.583554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.183554 (E_RNA) where: Base-Base interactions energy: -477.493 where: short stacking energy: -191.496 Base-Backbone interact. energy: -0.895 local terms energy: -263.795884 where: bonds (distance) C4'-P energy: -53.823 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -61.470 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -840.172259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.172259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.372259 (E_RNA) where: Base-Base interactions energy: -458.585 where: short stacking energy: -183.540 Base-Backbone interact. energy: 1.461 local terms energy: -246.248941 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -49.926 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: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -789.433810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.433810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.433810 (E_RNA) where: Base-Base interactions energy: -443.670 where: short stacking energy: -176.613 Base-Backbone interact. energy: -1.134 local terms energy: -200.629561 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -785.488016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.488016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.488016 (E_RNA) where: Base-Base interactions energy: -409.620 where: short stacking energy: -177.063 Base-Backbone interact. energy: -0.418 local terms energy: -231.449791 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -40.698 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -738.288629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.288629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.088629 (E_RNA) where: Base-Base interactions energy: -386.314 where: short stacking energy: -148.261 Base-Backbone interact. energy: -1.951 local terms energy: -216.823453 where: bonds (distance) C4'-P energy: -56.206 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -39.672 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: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1065.734222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.734222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.534222 (E_RNA) where: Base-Base interactions energy: -613.675 where: short stacking energy: -260.740 Base-Backbone interact. energy: -0.265 local terms energy: -309.594337 where: bonds (distance) C4'-P energy: -60.925 bonds (distance) P-C4' energy: -63.968 flat angles C4'-P-C4' energy: -61.596 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -85.763 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1053.554053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.554053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.354053 (E_RNA) where: Base-Base interactions energy: -609.673 where: short stacking energy: -273.848 Base-Backbone interact. energy: 0.252 local terms energy: -301.932451 where: bonds (distance) C4'-P energy: -56.897 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -61.814 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -84.753 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1030.485797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.485797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.285797 (E_RNA) where: Base-Base interactions energy: -594.520 where: short stacking energy: -265.907 Base-Backbone interact. energy: -0.578 local terms energy: -293.188683 where: bonds (distance) C4'-P energy: -53.430 bonds (distance) P-C4' energy: -61.978 flat angles C4'-P-C4' energy: -60.557 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -80.808 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -995.555669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.555669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.555669 (E_RNA) where: Base-Base interactions energy: -582.831 where: short stacking energy: -252.009 Base-Backbone interact. energy: -2.001 local terms energy: -266.724099 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -59.470 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -78.164 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -930.305694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.305694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.305694 (E_RNA) where: Base-Base interactions energy: -524.415 where: short stacking energy: -225.426 Base-Backbone interact. energy: -0.663 local terms energy: -261.227603 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -73.863 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -883.769972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.769972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.769972 (E_RNA) where: Base-Base interactions energy: -496.646 where: short stacking energy: -214.136 Base-Backbone interact. energy: -2.077 local terms energy: -241.046713 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -58.826 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -819.874210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.874210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.874210 (E_RNA) where: Base-Base interactions energy: -460.097 where: short stacking energy: -202.626 Base-Backbone interact. energy: -1.732 local terms energy: -214.044703 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -59.231 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -769.699968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.699968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.299968 (E_RNA) where: Base-Base interactions energy: -435.003 where: short stacking energy: -160.939 Base-Backbone interact. energy: 1.469 local terms energy: -195.765357 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -752.017691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.017691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.817691 (E_RNA) where: Base-Base interactions energy: -415.562 where: short stacking energy: -151.116 Base-Backbone interact. energy: 1.414 local terms energy: -195.669296 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -749.819951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.819951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.619951 (E_RNA) where: Base-Base interactions energy: -407.530 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.206 local terms energy: -199.883659 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1108.317887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.317887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.117887 (E_RNA) where: Base-Base interactions energy: -658.777 where: short stacking energy: -288.154 Base-Backbone interact. energy: 0.091 local terms energy: -307.432168 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -57.523 flat angles C4'-P-C4' energy: -62.250 flat angles P-C4'-P energy: -49.882 tors. eta vs tors. theta energy: -88.214 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1039.861159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.861159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.861159 (E_RNA) where: Base-Base interactions energy: -596.688 where: short stacking energy: -267.600 Base-Backbone interact. energy: -0.772 local terms energy: -298.401394 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -44.603 tors. eta vs tors. theta energy: -84.339 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1025.644305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.644305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.444305 (E_RNA) where: Base-Base interactions energy: -599.031 where: short stacking energy: -255.111 Base-Backbone interact. energy: 0.330 local terms energy: -284.743415 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -64.757 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -76.064 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1011.518649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.518649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.518649 (E_RNA) where: Base-Base interactions energy: -559.419 where: short stacking energy: -265.724 Base-Backbone interact. energy: -0.055 local terms energy: -308.044408 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -64.999 flat angles P-C4'-P energy: -43.546 tors. eta vs tors. theta energy: -90.274 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -931.254967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.254967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.854967 (E_RNA) where: Base-Base interactions energy: -539.621 where: short stacking energy: -232.556 Base-Backbone interact. energy: 0.304 local terms energy: -251.537745 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -70.818 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -883.548210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.548210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.348210 (E_RNA) where: Base-Base interactions energy: -510.880 where: short stacking energy: -210.915 Base-Backbone interact. energy: -0.128 local terms energy: -230.340103 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -823.425407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.425407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.025407 (E_RNA) where: Base-Base interactions energy: -460.049 where: short stacking energy: -208.041 Base-Backbone interact. energy: -0.296 local terms energy: -222.680567 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -57.362 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -780.041576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.041576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.241576 (E_RNA) where: Base-Base interactions energy: -439.660 where: short stacking energy: -179.477 Base-Backbone interact. energy: 0.910 local terms energy: -204.491860 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -32.196 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: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -767.973730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.973730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.773730 (E_RNA) where: Base-Base interactions energy: -416.412 where: short stacking energy: -190.499 Base-Backbone interact. energy: 1.131 local terms energy: -210.492087 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -785.957918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.957918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.557918 (E_RNA) where: Base-Base interactions energy: -430.239 where: short stacking energy: -168.306 Base-Backbone interact. energy: -1.777 local terms energy: -213.541561 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -53.689 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1102.896185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.896185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.896185 (E_RNA) where: Base-Base interactions energy: -648.156 where: short stacking energy: -285.215 Base-Backbone interact. energy: -1.663 local terms energy: -309.077267 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -62.958 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -47.610 tors. eta vs tors. theta energy: -90.508 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1034.304903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.304903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.104903 (E_RNA) where: Base-Base interactions energy: -618.511 where: short stacking energy: -280.100 Base-Backbone interact. energy: -0.305 local terms energy: -273.289110 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -63.678 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -78.147 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1019.109481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.109481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.109481 (E_RNA) where: Base-Base interactions energy: -590.246 where: short stacking energy: -248.178 Base-Backbone interact. energy: -0.263 local terms energy: -284.600261 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -67.921 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -78.244 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -996.169444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.169444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.769444 (E_RNA) where: Base-Base interactions energy: -563.098 where: short stacking energy: -257.986 Base-Backbone interact. energy: -0.244 local terms energy: -292.427919 where: bonds (distance) C4'-P energy: -55.421 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -60.165 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -88.373 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -942.695514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.695514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.295514 (E_RNA) where: Base-Base interactions energy: -539.097 where: short stacking energy: -236.110 Base-Backbone interact. energy: -0.238 local terms energy: -262.960440 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -64.361 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -60.989 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -875.378487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.378487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.578487 (E_RNA) where: Base-Base interactions energy: -505.916 where: short stacking energy: -199.254 Base-Backbone interact. energy: -1.566 local terms energy: -231.096663 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -63.042 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -50.501 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: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -833.684870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.684870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.684870 (E_RNA) where: Base-Base interactions energy: -477.998 where: short stacking energy: -206.569 Base-Backbone interact. energy: 1.050 local terms energy: -212.736710 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -810.994939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.994939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.994939 (E_RNA) where: Base-Base interactions energy: -441.323 where: short stacking energy: -182.760 Base-Backbone interact. energy: 0.325 local terms energy: -225.996626 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -53.946 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -786.367595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.367595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.167595 (E_RNA) where: Base-Base interactions energy: -432.825 where: short stacking energy: -169.219 Base-Backbone interact. energy: -2.210 local terms energy: -209.132977 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -709.724447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.724447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.724447 (E_RNA) where: Base-Base interactions energy: -390.210 where: short stacking energy: -155.967 Base-Backbone interact. energy: 0.108 local terms energy: -184.622299 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1097.324231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.324231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.324231 (E_RNA) where: Base-Base interactions energy: -646.294 where: short stacking energy: -292.299 Base-Backbone interact. energy: -0.769 local terms energy: -306.261534 where: bonds (distance) C4'-P energy: -59.318 bonds (distance) P-C4' energy: -57.356 flat angles C4'-P-C4' energy: -63.550 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -86.459 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1052.796802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.796802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.796802 (E_RNA) where: Base-Base interactions energy: -610.488 where: short stacking energy: -265.498 Base-Backbone interact. energy: -0.192 local terms energy: -298.116828 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -63.832 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -86.503 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1019.687927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.687927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.487927 (E_RNA) where: Base-Base interactions energy: -581.790 where: short stacking energy: -257.791 Base-Backbone interact. energy: -1.238 local terms energy: -294.459986 where: bonds (distance) C4'-P energy: -55.269 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -66.602 flat angles P-C4'-P energy: -44.710 tors. eta vs tors. theta energy: -78.878 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -990.164614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.164614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.164614 (E_RNA) where: Base-Base interactions energy: -572.667 where: short stacking energy: -260.483 Base-Backbone interact. energy: 1.226 local terms energy: -274.723139 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -62.498 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -75.827 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -971.318476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.318476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.118476 (E_RNA) where: Base-Base interactions energy: -554.837 where: short stacking energy: -258.798 Base-Backbone interact. energy: 0.572 local terms energy: -274.853548 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -61.752 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -79.341 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -912.481793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.481793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.281793 (E_RNA) where: Base-Base interactions energy: -532.097 where: short stacking energy: -227.010 Base-Backbone interact. energy: -0.548 local terms energy: -237.636828 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -827.206643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.206643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.606643 (E_RNA) where: Base-Base interactions energy: -463.687 where: short stacking energy: -190.020 Base-Backbone interact. energy: -0.042 local terms energy: -224.877908 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -807.404874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.404874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.004874 (E_RNA) where: Base-Base interactions energy: -452.332 where: short stacking energy: -203.520 Base-Backbone interact. energy: 1.095 local terms energy: -215.767771 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -745.318022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.318022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.118022 (E_RNA) where: Base-Base interactions energy: -397.910 where: short stacking energy: -157.382 Base-Backbone interact. energy: -1.196 local terms energy: -204.011444 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -736.150844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.150844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.950844 (E_RNA) where: Base-Base interactions energy: -415.434 where: short stacking energy: -190.003 Base-Backbone interact. energy: -0.862 local terms energy: -186.655493 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -43.425 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: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1091.941643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.941643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.741643 (E_RNA) where: Base-Base interactions energy: -640.263 where: short stacking energy: -281.173 Base-Backbone interact. energy: -1.395 local terms energy: -308.083414 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -66.208 flat angles C4'-P-C4' energy: -65.404 flat angles P-C4'-P energy: -49.263 tors. eta vs tors. theta energy: -81.997 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1045.359129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.359129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.959129 (E_RNA) where: Base-Base interactions energy: -604.929 where: short stacking energy: -254.254 Base-Backbone interact. energy: -0.226 local terms energy: -299.804842 where: bonds (distance) C4'-P energy: -59.667 bonds (distance) P-C4' energy: -55.006 flat angles C4'-P-C4' energy: -65.232 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -81.490 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1034.080996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.080996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.080996 (E_RNA) where: Base-Base interactions energy: -593.975 where: short stacking energy: -280.934 Base-Backbone interact. energy: 0.173 local terms energy: -296.278937 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -67.782 flat angles P-C4'-P energy: -43.142 tors. eta vs tors. theta energy: -88.283 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1001.279934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.279934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.079934 (E_RNA) where: Base-Base interactions energy: -582.348 where: short stacking energy: -252.101 Base-Backbone interact. energy: 0.990 local terms energy: -277.721701 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -60.442 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -74.019 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -966.295290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.295290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.895290 (E_RNA) where: Base-Base interactions energy: -567.619 where: short stacking energy: -245.575 Base-Backbone interact. energy: 0.448 local terms energy: -258.724158 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -75.103 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -919.766912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.766912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.366912 (E_RNA) where: Base-Base interactions energy: -504.337 where: short stacking energy: -215.388 Base-Backbone interact. energy: -0.833 local terms energy: -274.197067 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -72.082 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -833.411221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.411221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.411221 (E_RNA) where: Base-Base interactions energy: -457.517 where: short stacking energy: -206.975 Base-Backbone interact. energy: -1.192 local terms energy: -230.702406 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -812.956213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.956213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.556213 (E_RNA) where: Base-Base interactions energy: -439.644 where: short stacking energy: -193.984 Base-Backbone interact. energy: -1.579 local terms energy: -231.333429 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -792.894852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.894852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.494852 (E_RNA) where: Base-Base interactions energy: -436.952 where: short stacking energy: -171.771 Base-Backbone interact. energy: -0.911 local terms energy: -214.631279 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -747.504777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.504777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.304777 (E_RNA) where: Base-Base interactions energy: -430.495 where: short stacking energy: -167.311 Base-Backbone interact. energy: 2.251 local terms energy: -177.060738 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1095.798667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.798667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.398667 (E_RNA) where: Base-Base interactions energy: -649.259 where: short stacking energy: -287.140 Base-Backbone interact. energy: -0.874 local terms energy: -305.266332 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -67.143 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -85.824 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1047.734962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.734962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.734962 (E_RNA) where: Base-Base interactions energy: -596.459 where: short stacking energy: -266.662 Base-Backbone interact. energy: -0.408 local terms energy: -306.868459 where: bonds (distance) C4'-P energy: -60.612 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -67.270 flat angles P-C4'-P energy: -45.958 tors. eta vs tors. theta energy: -81.954 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1018.974762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.974762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.574762 (E_RNA) where: Base-Base interactions energy: -577.262 where: short stacking energy: -265.716 Base-Backbone interact. energy: -0.226 local terms energy: -301.086838 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -60.900 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -89.376 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -982.002028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.002028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.602028 (E_RNA) where: Base-Base interactions energy: -572.175 where: short stacking energy: -230.216 Base-Backbone interact. energy: -1.206 local terms energy: -268.220946 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -65.049 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -952.963519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.963519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.963519 (E_RNA) where: Base-Base interactions energy: -548.215 where: short stacking energy: -234.320 Base-Backbone interact. energy: -0.581 local terms energy: -260.167378 where: bonds (distance) C4'-P energy: -56.525 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -62.338 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -894.163929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.163929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.963929 (E_RNA) where: Base-Base interactions energy: -510.571 where: short stacking energy: -213.507 Base-Backbone interact. energy: -0.851 local terms energy: -240.542320 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -53.968 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -814.356522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.356522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.756522 (E_RNA) where: Base-Base interactions energy: -450.522 where: short stacking energy: -206.446 Base-Backbone interact. energy: -0.254 local terms energy: -224.980491 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -63.058 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -825.078605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.078605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.478605 (E_RNA) where: Base-Base interactions energy: -461.592 where: short stacking energy: -196.551 Base-Backbone interact. energy: 0.024 local terms energy: -224.910770 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -805.492981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.492981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.892981 (E_RNA) where: Base-Base interactions energy: -446.195 where: short stacking energy: -189.022 Base-Backbone interact. energy: -0.085 local terms energy: -220.612974 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -769.115762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.115762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.515762 (E_RNA) where: Base-Base interactions energy: -407.060 where: short stacking energy: -162.344 Base-Backbone interact. energy: -1.606 local terms energy: -221.850289 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -53.252 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1090.769641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.769641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.169641 (E_RNA) where: Base-Base interactions energy: -640.828 where: short stacking energy: -277.419 Base-Backbone interact. energy: -0.711 local terms energy: -310.630908 where: bonds (distance) C4'-P energy: -62.789 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -65.160 flat angles P-C4'-P energy: -45.897 tors. eta vs tors. theta energy: -83.009 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1056.113732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.113732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.713732 (E_RNA) where: Base-Base interactions energy: -611.200 where: short stacking energy: -271.149 Base-Backbone interact. energy: 1.369 local terms energy: -305.882657 where: bonds (distance) C4'-P energy: -54.988 bonds (distance) P-C4' energy: -60.861 flat angles C4'-P-C4' energy: -63.566 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -85.305 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1005.607461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.607461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.607461 (E_RNA) where: Base-Base interactions energy: -578.745 where: short stacking energy: -241.612 Base-Backbone interact. energy: 0.644 local terms energy: -283.506742 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -63.401 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -82.346 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -973.472083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.472083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.272083 (E_RNA) where: Base-Base interactions energy: -573.099 where: short stacking energy: -245.326 Base-Backbone interact. energy: -0.392 local terms energy: -257.780875 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -73.590 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -936.642639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.642639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.442639 (E_RNA) where: Base-Base interactions energy: -530.225 where: short stacking energy: -225.047 Base-Backbone interact. energy: -1.407 local terms energy: -262.810050 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -71.445 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -853.428212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.428212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.428212 (E_RNA) where: Base-Base interactions energy: -466.042 where: short stacking energy: -202.675 Base-Backbone interact. energy: -0.590 local terms energy: -242.795916 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -849.591492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.591492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.991492 (E_RNA) where: Base-Base interactions energy: -460.451 where: short stacking energy: -188.377 Base-Backbone interact. energy: 0.232 local terms energy: -250.772139 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -53.328 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -864.748597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.748597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.548597 (E_RNA) where: Base-Base interactions energy: -493.370 where: short stacking energy: -216.678 Base-Backbone interact. energy: 0.148 local terms energy: -238.326780 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -60.241 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: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -787.373184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.373184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.773184 (E_RNA) where: Base-Base interactions energy: -443.533 where: short stacking energy: -190.854 Base-Backbone interact. energy: -0.258 local terms energy: -204.982420 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -52.750 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -738.448825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.448825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.048825 (E_RNA) where: Base-Base interactions energy: -387.471 where: short stacking energy: -147.624 Base-Backbone interact. energy: -1.841 local terms energy: -208.737643 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1108.657217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.657217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.657217 (E_RNA) where: Base-Base interactions energy: -643.536 where: short stacking energy: -291.411 Base-Backbone interact. energy: -0.318 local terms energy: -320.802534 where: bonds (distance) C4'-P energy: -58.947 bonds (distance) P-C4' energy: -62.926 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -49.640 tors. eta vs tors. theta energy: -91.707 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1071.075932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.075932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.875932 (E_RNA) where: Base-Base interactions energy: -616.627 where: short stacking energy: -289.790 Base-Backbone interact. energy: -1.069 local terms energy: -311.179461 where: bonds (distance) C4'-P energy: -59.972 bonds (distance) P-C4' energy: -60.195 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -42.104 tors. eta vs tors. theta energy: -92.015 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -998.168725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.168725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.168725 (E_RNA) where: Base-Base interactions energy: -566.587 where: short stacking energy: -258.132 Base-Backbone interact. energy: 0.182 local terms energy: -287.763319 where: bonds (distance) C4'-P energy: -58.463 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -59.699 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -74.943 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -971.109819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.109819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.109819 (E_RNA) where: Base-Base interactions energy: -570.263 where: short stacking energy: -237.660 Base-Backbone interact. energy: -0.527 local terms energy: -265.320474 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -56.613 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -60.217 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -958.264816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.264816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.864816 (E_RNA) where: Base-Base interactions energy: -536.779 where: short stacking energy: -248.373 Base-Backbone interact. energy: -0.226 local terms energy: -280.859903 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -69.903 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -879.472667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.472667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.472667 (E_RNA) where: Base-Base interactions energy: -489.000 where: short stacking energy: -214.479 Base-Backbone interact. energy: -1.096 local terms energy: -245.376553 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -53.742 flat angles C4'-P-C4' energy: -58.223 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -876.385932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.385932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.785932 (E_RNA) where: Base-Base interactions energy: -478.721 where: short stacking energy: -199.495 Base-Backbone interact. energy: -1.536 local terms energy: -257.528202 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -62.971 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -818.762039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.762039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.562039 (E_RNA) where: Base-Base interactions energy: -447.288 where: short stacking energy: -175.011 Base-Backbone interact. energy: -1.356 local terms energy: -227.917418 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -768.475042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.475042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.275042 (E_RNA) where: Base-Base interactions energy: -404.371 where: short stacking energy: -162.478 Base-Backbone interact. energy: 1.001 local terms energy: -222.904291 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -726.821603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.821603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.821603 (E_RNA) where: Base-Base interactions energy: -400.073 where: short stacking energy: -163.327 Base-Backbone interact. energy: 1.832 local terms energy: -193.580215 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -40.554 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: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1104.578905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.578905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.578905 (E_RNA) where: Base-Base interactions energy: -641.203 where: short stacking energy: -284.365 Base-Backbone interact. energy: -0.984 local terms energy: -318.392430 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -59.096 flat angles C4'-P-C4' energy: -63.987 flat angles P-C4'-P energy: -49.178 tors. eta vs tors. theta energy: -88.862 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1072.569788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.569788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.169788 (E_RNA) where: Base-Base interactions energy: -629.576 where: short stacking energy: -277.497 Base-Backbone interact. energy: -0.824 local terms energy: -301.769254 where: bonds (distance) C4'-P energy: -54.154 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -82.776 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1016.810350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.810350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.410350 (E_RNA) where: Base-Base interactions energy: -580.820 where: short stacking energy: -264.205 Base-Backbone interact. energy: -0.781 local terms energy: -294.809898 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -64.234 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -83.158 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -971.765034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.765034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.765034 (E_RNA) where: Base-Base interactions energy: -566.519 where: short stacking energy: -243.112 Base-Backbone interact. energy: -0.138 local terms energy: -261.107973 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -56.583 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -67.268 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -943.429951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.429951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.029951 (E_RNA) where: Base-Base interactions energy: -524.175 where: short stacking energy: -226.608 Base-Backbone interact. energy: -0.604 local terms energy: -278.250792 where: bonds (distance) C4'-P energy: -55.115 bonds (distance) P-C4' energy: -58.925 flat angles C4'-P-C4' energy: -61.413 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -934.246406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.246406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.846406 (E_RNA) where: Base-Base interactions energy: -531.840 where: short stacking energy: -244.982 Base-Backbone interact. energy: 1.101 local terms energy: -263.107360 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -75.271 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -885.989518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.989518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.989518 (E_RNA) where: Base-Base interactions energy: -498.438 where: short stacking energy: -186.497 Base-Backbone interact. energy: 2.226 local terms energy: -245.777504 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -833.382513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.382513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.582513 (E_RNA) where: Base-Base interactions energy: -471.796 where: short stacking energy: -215.659 Base-Backbone interact. energy: -0.973 local terms energy: -223.813519 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -63.396 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -764.870342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.870342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.870342 (E_RNA) where: Base-Base interactions energy: -423.873 where: short stacking energy: -168.955 Base-Backbone interact. energy: 0.327 local terms energy: -206.324976 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -698.476427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.476427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.076427 (E_RNA) where: Base-Base interactions energy: -385.970 where: short stacking energy: -154.854 Base-Backbone interact. energy: -2.155 local terms energy: -187.951045 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1087.090503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.090503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.090503 (E_RNA) where: Base-Base interactions energy: -626.594 where: short stacking energy: -292.933 Base-Backbone interact. energy: -0.695 local terms energy: -315.801516 where: bonds (distance) C4'-P energy: -60.216 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -67.015 flat angles P-C4'-P energy: -49.018 tors. eta vs tors. theta energy: -87.394 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1070.611701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.611701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.011701 (E_RNA) where: Base-Base interactions energy: -633.428 where: short stacking energy: -275.200 Base-Backbone interact. energy: -2.520 local terms energy: -296.063861 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -59.501 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -89.855 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -994.578272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.578272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.578272 (E_RNA) where: Base-Base interactions energy: -567.047 where: short stacking energy: -247.343 Base-Backbone interact. energy: -0.622 local terms energy: -282.909763 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -60.778 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -83.976 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -956.276929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.276929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.076929 (E_RNA) where: Base-Base interactions energy: -531.831 where: short stacking energy: -239.242 Base-Backbone interact. energy: -1.141 local terms energy: -281.105246 where: bonds (distance) C4'-P energy: -56.034 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -63.983 flat angles P-C4'-P energy: -43.905 tors. eta vs tors. theta energy: -68.448 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -978.893222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.893222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.893222 (E_RNA) where: Base-Base interactions energy: -560.950 where: short stacking energy: -249.004 Base-Backbone interact. energy: -0.720 local terms energy: -273.222831 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -61.201 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -81.737 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -917.137949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.137949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.737949 (E_RNA) where: Base-Base interactions energy: -504.546 where: short stacking energy: -204.169 Base-Backbone interact. energy: -1.464 local terms energy: -270.727413 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -58.659 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -67.695 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -855.164723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.164723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.764723 (E_RNA) where: Base-Base interactions energy: -474.492 where: short stacking energy: -209.032 Base-Backbone interact. energy: -1.086 local terms energy: -239.186663 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -57.952 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -60.800 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -847.652134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.652134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.452134 (E_RNA) where: Base-Base interactions energy: -469.271 where: short stacking energy: -206.278 Base-Backbone interact. energy: -1.159 local terms energy: -235.022279 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -64.358 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -707.688709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.688709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.888709 (E_RNA) where: Base-Base interactions energy: -391.674 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.555 local terms energy: -187.659711 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -31.109 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: 434 Temperature: 1.350000 Total energy: -756.543833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.543833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.143833 (E_RNA) where: Base-Base interactions energy: -415.410 where: short stacking energy: -172.279 Base-Backbone interact. energy: -0.759 local terms energy: -199.974425 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1101.831337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.831337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.831337 (E_RNA) where: Base-Base interactions energy: -632.486 where: short stacking energy: -292.912 Base-Backbone interact. energy: 1.720 local terms energy: -327.065674 where: bonds (distance) C4'-P energy: -56.878 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -65.930 flat angles P-C4'-P energy: -54.961 tors. eta vs tors. theta energy: -91.956 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1070.002827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.002827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.002827 (E_RNA) where: Base-Base interactions energy: -610.235 where: short stacking energy: -270.823 Base-Backbone interact. energy: -2.161 local terms energy: -313.606618 where: bonds (distance) C4'-P energy: -64.427 bonds (distance) P-C4' energy: -57.692 flat angles C4'-P-C4' energy: -59.425 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -91.205 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1006.259775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.259775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.059775 (E_RNA) where: Base-Base interactions energy: -572.684 where: short stacking energy: -265.623 Base-Backbone interact. energy: -0.159 local terms energy: -291.216828 where: bonds (distance) C4'-P energy: -58.926 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -82.995 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -989.299895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.299895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.899895 (E_RNA) where: Base-Base interactions energy: -556.906 where: short stacking energy: -260.279 Base-Backbone interact. energy: 0.236 local terms energy: -292.230093 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -58.601 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -44.756 tors. eta vs tors. theta energy: -79.004 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -938.768443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.768443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.768443 (E_RNA) where: Base-Base interactions energy: -543.992 where: short stacking energy: -222.478 Base-Backbone interact. energy: 0.267 local terms energy: -251.043748 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -69.411 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -898.527929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.527929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.527929 (E_RNA) where: Base-Base interactions energy: -510.052 where: short stacking energy: -222.985 Base-Backbone interact. energy: -0.263 local terms energy: -244.213363 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -62.683 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -61.171 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -878.501767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.501767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.501766 (E_RNA) where: Base-Base interactions energy: -494.048 where: short stacking energy: -195.765 Base-Backbone interact. energy: -2.077 local terms energy: -238.376149 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -822.365879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.365879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.965879 (E_RNA) where: Base-Base interactions energy: -475.384 where: short stacking energy: -198.200 Base-Backbone interact. energy: -0.064 local terms energy: -206.518486 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -726.833978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.833978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.633978 (E_RNA) where: Base-Base interactions energy: -384.512 where: short stacking energy: -149.317 Base-Backbone interact. energy: -0.680 local terms energy: -199.442785 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -771.992752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.992752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.192752 (E_RNA) where: Base-Base interactions energy: -445.999 where: short stacking energy: -177.240 Base-Backbone interact. energy: -0.403 local terms energy: -188.790487 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -37.654 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: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1105.364939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.364939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.164939 (E_RNA) where: Base-Base interactions energy: -658.124 where: short stacking energy: -295.632 Base-Backbone interact. energy: -0.904 local terms energy: -304.136645 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -65.785 flat angles P-C4'-P energy: -48.529 tors. eta vs tors. theta energy: -84.533 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1060.227528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.227528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.827528 (E_RNA) where: Base-Base interactions energy: -620.054 where: short stacking energy: -280.593 Base-Backbone interact. energy: 0.544 local terms energy: -300.317873 where: bonds (distance) C4'-P energy: -58.229 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -67.688 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -88.946 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1006.438290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.438290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.438290 (E_RNA) where: Base-Base interactions energy: -565.134 where: short stacking energy: -252.078 Base-Backbone interact. energy: -0.006 local terms energy: -297.298308 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -66.136 flat angles P-C4'-P energy: -46.726 tors. eta vs tors. theta energy: -76.445 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -991.097565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.097565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.097565 (E_RNA) where: Base-Base interactions energy: -576.911 where: short stacking energy: -254.974 Base-Backbone interact. energy: -2.218 local terms energy: -267.968445 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -75.351 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -959.462882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.462882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.662882 (E_RNA) where: Base-Base interactions energy: -545.405 where: short stacking energy: -252.647 Base-Backbone interact. energy: 0.267 local terms energy: -277.525499 where: bonds (distance) C4'-P energy: -52.877 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -60.542 flat angles P-C4'-P energy: -44.018 tors. eta vs tors. theta energy: -72.461 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: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -901.765285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.765285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.565285 (E_RNA) where: Base-Base interactions energy: -510.231 where: short stacking energy: -214.269 Base-Backbone interact. energy: -0.629 local terms energy: -248.705246 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -64.790 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -885.443420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.443420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.243420 (E_RNA) where: Base-Base interactions energy: -502.407 where: short stacking energy: -202.360 Base-Backbone interact. energy: -0.773 local terms energy: -240.062932 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -59.702 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -806.889463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.889463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.289463 (E_RNA) where: Base-Base interactions energy: -453.553 where: short stacking energy: -188.846 Base-Backbone interact. energy: -1.389 local terms energy: -213.347500 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -802.100906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.100906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.500906 (E_RNA) where: Base-Base interactions energy: -434.286 where: short stacking energy: -177.129 Base-Backbone interact. energy: -1.651 local terms energy: -227.564346 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -56.903 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -735.392170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.392170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.992170 (E_RNA) where: Base-Base interactions energy: -380.008 where: short stacking energy: -157.144 Base-Backbone interact. energy: -1.522 local terms energy: -213.462527 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1099.614022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.614022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.614022 (E_RNA) where: Base-Base interactions energy: -641.870 where: short stacking energy: -294.895 Base-Backbone interact. energy: -0.426 local terms energy: -313.318237 where: bonds (distance) C4'-P energy: -59.175 bonds (distance) P-C4' energy: -56.945 flat angles C4'-P-C4' energy: -61.808 flat angles P-C4'-P energy: -45.416 tors. eta vs tors. theta energy: -89.974 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1069.271429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.271429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.071429 (E_RNA) where: Base-Base interactions energy: -619.605 where: short stacking energy: -271.769 Base-Backbone interact. energy: -0.434 local terms energy: -307.032646 where: bonds (distance) C4'-P energy: -64.223 bonds (distance) P-C4' energy: -59.182 flat angles C4'-P-C4' energy: -59.988 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -87.471 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1009.629408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.629408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.629408 (E_RNA) where: Base-Base interactions energy: -571.340 where: short stacking energy: -265.811 Base-Backbone interact. energy: 0.183 local terms energy: -294.472607 where: bonds (distance) C4'-P energy: -53.939 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -46.720 tors. eta vs tors. theta energy: -80.640 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -989.276445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.276445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.276445 (E_RNA) where: Base-Base interactions energy: -557.356 where: short stacking energy: -232.902 Base-Backbone interact. energy: -1.005 local terms energy: -286.915017 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -59.848 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -69.374 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -961.773446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.773446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.773446 (E_RNA) where: Base-Base interactions energy: -551.837 where: short stacking energy: -242.804 Base-Backbone interact. energy: 1.272 local terms energy: -267.208141 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -56.563 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -74.165 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -925.930529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.930529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.730529 (E_RNA) where: Base-Base interactions energy: -519.215 where: short stacking energy: -229.997 Base-Backbone interact. energy: -0.569 local terms energy: -263.946299 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -60.522 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -66.179 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -884.378096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.378096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.378096 (E_RNA) where: Base-Base interactions energy: -486.549 where: short stacking energy: -214.911 Base-Backbone interact. energy: 2.312 local terms energy: -256.141176 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -66.204 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -830.551492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.551492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.551492 (E_RNA) where: Base-Base interactions energy: -469.042 where: short stacking energy: -195.856 Base-Backbone interact. energy: 1.699 local terms energy: -219.208780 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -764.582239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.582239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.382239 (E_RNA) where: Base-Base interactions energy: -408.158 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.495 local terms energy: -213.728871 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -720.339797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.339797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.139797 (E_RNA) where: Base-Base interactions energy: -375.225 where: short stacking energy: -149.578 Base-Backbone interact. energy: -1.073 local terms energy: -201.842053 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1087.141066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.141066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.941066 (E_RNA) where: Base-Base interactions energy: -631.325 where: short stacking energy: -290.049 Base-Backbone interact. energy: -0.905 local terms energy: -312.710609 where: bonds (distance) C4'-P energy: -58.304 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -65.588 flat angles P-C4'-P energy: -48.887 tors. eta vs tors. theta energy: -82.909 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1069.697414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.697414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.697414 (E_RNA) where: Base-Base interactions energy: -627.503 where: short stacking energy: -272.265 Base-Backbone interact. energy: -1.035 local terms energy: -297.159781 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -43.004 tors. eta vs tors. theta energy: -83.081 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1010.598930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.598930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.198930 (E_RNA) where: Base-Base interactions energy: -582.463 where: short stacking energy: -251.881 Base-Backbone interact. energy: -0.580 local terms energy: -287.155758 where: bonds (distance) C4'-P energy: -53.416 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -64.800 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -74.093 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -983.706767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.706767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.706767 (E_RNA) where: Base-Base interactions energy: -548.749 where: short stacking energy: -247.674 Base-Backbone interact. energy: -0.485 local terms energy: -290.472566 where: bonds (distance) C4'-P energy: -57.189 bonds (distance) P-C4' energy: -61.647 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -77.355 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -975.393036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.393036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.193036 (E_RNA) where: Base-Base interactions energy: -588.445 where: short stacking energy: -246.557 Base-Backbone interact. energy: 1.969 local terms energy: -246.716879 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -58.159 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -65.271 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -941.203540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.203540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.203540 (E_RNA) where: Base-Base interactions energy: -532.071 where: short stacking energy: -236.008 Base-Backbone interact. energy: 0.109 local terms energy: -265.241145 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -72.109 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -831.545773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.545773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.545773 (E_RNA) where: Base-Base interactions energy: -465.854 where: short stacking energy: -202.881 Base-Backbone interact. energy: 0.933 local terms energy: -222.624631 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -54.473 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -853.287483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.287483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.087483 (E_RNA) where: Base-Base interactions energy: -475.451 where: short stacking energy: -205.033 Base-Backbone interact. energy: -0.827 local terms energy: -234.809253 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -762.969126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.969126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.169126 (E_RNA) where: Base-Base interactions energy: -409.482 where: short stacking energy: -166.139 Base-Backbone interact. energy: -2.130 local terms energy: -214.557065 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -37.551 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: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -717.066665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.066665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.066665 (E_RNA) where: Base-Base interactions energy: -365.013 where: short stacking energy: -143.340 Base-Backbone interact. energy: -0.752 local terms energy: -207.301828 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1100.647381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.647381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.447381 (E_RNA) where: Base-Base interactions energy: -647.789 where: short stacking energy: -279.382 Base-Backbone interact. energy: -1.289 local terms energy: -309.369077 where: bonds (distance) C4'-P energy: -57.417 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -64.564 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -88.484 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1076.662886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.662886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.662886 (E_RNA) where: Base-Base interactions energy: -635.386 where: short stacking energy: -288.416 Base-Backbone interact. energy: 0.223 local terms energy: -297.499065 where: bonds (distance) C4'-P energy: -61.195 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -64.961 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -91.164 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1014.280026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.280026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.280026 (E_RNA) where: Base-Base interactions energy: -588.313 where: short stacking energy: -248.855 Base-Backbone interact. energy: 0.438 local terms energy: -282.404726 where: bonds (distance) C4'-P energy: -58.867 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -60.610 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -80.654 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1021.343919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.343919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.343919 (E_RNA) where: Base-Base interactions energy: -596.921 where: short stacking energy: -250.352 Base-Backbone interact. energy: -0.185 local terms energy: -280.237522 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -62.738 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -76.712 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -961.673480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.673480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.073480 (E_RNA) where: Base-Base interactions energy: -544.702 where: short stacking energy: -238.069 Base-Backbone interact. energy: -0.234 local terms energy: -278.136700 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -71.495 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -934.075933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.075933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.675933 (E_RNA) where: Base-Base interactions energy: -534.661 where: short stacking energy: -239.874 Base-Backbone interact. energy: 0.328 local terms energy: -259.343494 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -59.094 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -69.455 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -811.437962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.437962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.037962 (E_RNA) where: Base-Base interactions energy: -445.002 where: short stacking energy: -188.537 Base-Backbone interact. energy: -0.628 local terms energy: -225.407597 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -55.278 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -844.318226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.318226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.918226 (E_RNA) where: Base-Base interactions energy: -482.173 where: short stacking energy: -204.134 Base-Backbone interact. energy: -1.479 local terms energy: -220.266399 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -768.996245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.996245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.396245 (E_RNA) where: Base-Base interactions energy: -432.533 where: short stacking energy: -174.814 Base-Backbone interact. energy: -0.553 local terms energy: -197.309650 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -726.011761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.011761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.811761 (E_RNA) where: Base-Base interactions energy: -388.188 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.511 local terms energy: -204.113083 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1090.067773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.067773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.467773 (E_RNA) where: Base-Base interactions energy: -644.223 where: short stacking energy: -277.503 Base-Backbone interact. energy: -1.084 local terms energy: -306.161237 where: bonds (distance) C4'-P energy: -57.891 bonds (distance) P-C4' energy: -61.138 flat angles C4'-P-C4' energy: -61.103 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -82.932 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1081.940994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.940994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.940994 (E_RNA) where: Base-Base interactions energy: -619.058 where: short stacking energy: -287.377 Base-Backbone interact. energy: -0.599 local terms energy: -318.283214 where: bonds (distance) C4'-P energy: -58.282 bonds (distance) P-C4' energy: -58.555 flat angles C4'-P-C4' energy: -61.255 flat angles P-C4'-P energy: -46.075 tors. eta vs tors. theta energy: -94.115 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1004.865374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.865374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.865374 (E_RNA) where: Base-Base interactions energy: -580.270 where: short stacking energy: -254.995 Base-Backbone interact. energy: 0.458 local terms energy: -281.053246 where: bonds (distance) C4'-P energy: -56.564 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -80.212 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -995.203118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.203118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.003118 (E_RNA) where: Base-Base interactions energy: -570.102 where: short stacking energy: -246.413 Base-Backbone interact. energy: -2.104 local terms energy: -280.797137 where: bonds (distance) C4'-P energy: -54.164 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -80.992 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -925.807086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.807086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.607086 (E_RNA) where: Base-Base interactions energy: -520.204 where: short stacking energy: -254.730 Base-Backbone interact. energy: 3.484 local terms energy: -266.887241 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -62.103 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -76.231 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -897.910805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.910805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.710805 (E_RNA) where: Base-Base interactions energy: -507.033 where: short stacking energy: -214.314 Base-Backbone interact. energy: 0.828 local terms energy: -249.506006 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -64.704 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -901.608526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.608526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.008526 (E_RNA) where: Base-Base interactions energy: -509.304 where: short stacking energy: -218.223 Base-Backbone interact. energy: -0.566 local terms energy: -253.138524 where: bonds (distance) C4'-P energy: -52.848 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -71.047 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -772.668406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.668406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.268406 (E_RNA) where: Base-Base interactions energy: -409.709 where: short stacking energy: -171.542 Base-Backbone interact. energy: 0.067 local terms energy: -222.626183 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -724.318635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.318635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.718635 (E_RNA) where: Base-Base interactions energy: -384.155 where: short stacking energy: -152.164 Base-Backbone interact. energy: -0.843 local terms energy: -200.720515 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -684.733297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.733297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.933297 (E_RNA) where: Base-Base interactions energy: -390.319 where: short stacking energy: -159.991 Base-Backbone interact. energy: -1.379 local terms energy: -165.235627 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -23.776 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: 441 Temperature: 0.900000 Total energy: -1087.504453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.504453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.504453 (E_RNA) where: Base-Base interactions energy: -633.670 where: short stacking energy: -275.541 Base-Backbone interact. energy: -0.205 local terms energy: -309.629424 where: bonds (distance) C4'-P energy: -66.896 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -59.837 flat angles P-C4'-P energy: -46.807 tors. eta vs tors. theta energy: -84.011 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1059.896044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.896044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.696044 (E_RNA) where: Base-Base interactions energy: -623.473 where: short stacking energy: -285.219 Base-Backbone interact. energy: -1.854 local terms energy: -292.368984 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -67.173 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -90.594 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1009.273762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.273762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.873762 (E_RNA) where: Base-Base interactions energy: -583.836 where: short stacking energy: -254.551 Base-Backbone interact. energy: -1.368 local terms energy: -283.669902 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -82.131 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1019.007684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.007684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.607684 (E_RNA) where: Base-Base interactions energy: -607.359 where: short stacking energy: -269.918 Base-Backbone interact. energy: -0.412 local terms energy: -270.836203 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -59.042 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -77.729 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -917.216046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.216046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.216046 (E_RNA) where: Base-Base interactions energy: -519.768 where: short stacking energy: -238.251 Base-Backbone interact. energy: 0.709 local terms energy: -254.157279 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -58.541 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -69.801 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -892.643204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.643204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.843204 (E_RNA) where: Base-Base interactions energy: -494.972 where: short stacking energy: -194.821 Base-Backbone interact. energy: -0.543 local terms energy: -260.328608 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -44.950 tors. eta vs tors. theta energy: -61.711 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: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -858.931527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.931527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.131527 (E_RNA) where: Base-Base interactions energy: -495.714 where: short stacking energy: -203.382 Base-Backbone interact. energy: 0.769 local terms energy: -227.186628 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -802.239160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.239160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.839160 (E_RNA) where: Base-Base interactions energy: -454.337 where: short stacking energy: -175.088 Base-Backbone interact. energy: -0.486 local terms energy: -207.016057 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -56.976 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -762.305283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.305283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.705283 (E_RNA) where: Base-Base interactions energy: -421.995 where: short stacking energy: -177.402 Base-Backbone interact. energy: -0.738 local terms energy: -200.972461 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -712.434262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.434262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.234262 (E_RNA) where: Base-Base interactions energy: -393.517 where: short stacking energy: -153.105 Base-Backbone interact. energy: 1.519 local terms energy: -187.236703 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -30.395 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: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1095.005124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.005124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.805124 (E_RNA) where: Base-Base interactions energy: -659.467 where: short stacking energy: -276.956 Base-Backbone interact. energy: 0.083 local terms energy: -293.421633 where: bonds (distance) C4'-P energy: -52.999 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -45.114 tors. eta vs tors. theta energy: -83.239 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1059.700391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.700391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.700391 (E_RNA) where: Base-Base interactions energy: -620.205 where: short stacking energy: -272.838 Base-Backbone interact. energy: -0.783 local terms energy: -294.712056 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -63.244 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -89.060 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1029.387389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.387389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.387389 (E_RNA) where: Base-Base interactions energy: -602.472 where: short stacking energy: -268.293 Base-Backbone interact. energy: -0.722 local terms energy: -282.193968 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -64.455 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -74.302 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1000.584631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.584631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.384631 (E_RNA) where: Base-Base interactions energy: -596.458 where: short stacking energy: -246.260 Base-Backbone interact. energy: 0.406 local terms energy: -262.332912 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -57.534 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -79.492 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -957.957037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.957037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.557037 (E_RNA) where: Base-Base interactions energy: -547.068 where: short stacking energy: -238.020 Base-Backbone interact. energy: -0.683 local terms energy: -269.805865 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -60.651 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -67.910 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -916.056681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.056681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.856681 (E_RNA) where: Base-Base interactions energy: -511.399 where: short stacking energy: -215.223 Base-Backbone interact. energy: -0.756 local terms energy: -261.701891 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -60.325 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -860.764374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.764374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.364374 (E_RNA) where: Base-Base interactions energy: -479.845 where: short stacking energy: -196.167 Base-Backbone interact. energy: -0.323 local terms energy: -240.195816 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -63.624 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -858.567940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.567940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.167940 (E_RNA) where: Base-Base interactions energy: -483.788 where: short stacking energy: -218.787 Base-Backbone interact. energy: -0.601 local terms energy: -233.778807 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -66.568 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -743.217387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.217387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.817387 (E_RNA) where: Base-Base interactions energy: -388.932 where: short stacking energy: -160.793 Base-Backbone interact. energy: -1.693 local terms energy: -212.192120 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -55.144 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -757.356680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.356680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.956680 (E_RNA) where: Base-Base interactions energy: -403.141 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.425 local terms energy: -222.390105 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1104.422381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.422381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.422381 (E_RNA) where: Base-Base interactions energy: -656.600 where: short stacking energy: -293.346 Base-Backbone interact. energy: -0.984 local terms energy: -302.838181 where: bonds (distance) C4'-P energy: -63.472 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -60.439 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -84.220 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1026.448569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.448569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.048569 (E_RNA) where: Base-Base interactions energy: -582.336 where: short stacking energy: -268.088 Base-Backbone interact. energy: -0.334 local terms energy: -303.378101 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -48.719 tors. eta vs tors. theta energy: -82.161 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1031.131476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.131476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.731476 (E_RNA) where: Base-Base interactions energy: -591.745 where: short stacking energy: -255.749 Base-Backbone interact. energy: 0.680 local terms energy: -299.666349 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -62.691 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -43.985 tors. eta vs tors. theta energy: -82.447 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1006.433406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.433406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.033406 (E_RNA) where: Base-Base interactions energy: -591.440 where: short stacking energy: -266.248 Base-Backbone interact. energy: -0.231 local terms energy: -274.362637 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -77.461 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -915.377140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.377140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.377140 (E_RNA) where: Base-Base interactions energy: -513.667 where: short stacking energy: -221.734 Base-Backbone interact. energy: -0.855 local terms energy: -256.854283 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -71.155 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -911.277423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.277423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.677423 (E_RNA) where: Base-Base interactions energy: -527.048 where: short stacking energy: -222.033 Base-Backbone interact. energy: -0.654 local terms energy: -244.975288 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -56.466 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -65.000 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -864.590134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.590134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.190134 (E_RNA) where: Base-Base interactions energy: -481.588 where: short stacking energy: -191.108 Base-Backbone interact. energy: -0.767 local terms energy: -241.834453 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -56.048 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -840.652803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.652803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.052803 (E_RNA) where: Base-Base interactions energy: -469.600 where: short stacking energy: -206.669 Base-Backbone interact. energy: -0.402 local terms energy: -232.050120 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -58.495 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -782.395111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.395111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.195111 (E_RNA) where: Base-Base interactions energy: -442.876 where: short stacking energy: -166.436 Base-Backbone interact. energy: 1.761 local terms energy: -208.080206 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -42.656 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: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -706.867024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.867024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.867024 (E_RNA) where: Base-Base interactions energy: -362.649 where: short stacking energy: -162.315 Base-Backbone interact. energy: 0.893 local terms energy: -219.111377 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -40.169 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: 444 Temperature: 0.900000 Total energy: -1109.140337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.140337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.940337 (E_RNA) where: Base-Base interactions energy: -652.425 where: short stacking energy: -288.744 Base-Backbone interact. energy: -0.442 local terms energy: -314.073049 where: bonds (distance) C4'-P energy: -55.587 bonds (distance) P-C4' energy: -61.244 flat angles C4'-P-C4' energy: -69.269 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -86.802 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1035.257364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.257364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.057364 (E_RNA) where: Base-Base interactions energy: -601.062 where: short stacking energy: -252.371 Base-Backbone interact. energy: -0.472 local terms energy: -291.523353 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -62.860 flat angles P-C4'-P energy: -42.996 tors. eta vs tors. theta energy: -77.802 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1030.451059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.451059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.251059 (E_RNA) where: Base-Base interactions energy: -590.370 where: short stacking energy: -272.955 Base-Backbone interact. energy: -0.090 local terms energy: -297.790437 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -65.993 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -85.042 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -962.964000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.964000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.764000 (E_RNA) where: Base-Base interactions energy: -549.125 where: short stacking energy: -242.329 Base-Backbone interact. energy: -0.555 local terms energy: -271.084550 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -73.472 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -949.164424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.164424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.964424 (E_RNA) where: Base-Base interactions energy: -524.898 where: short stacking energy: -225.555 Base-Backbone interact. energy: 0.125 local terms energy: -282.190673 where: bonds (distance) C4'-P energy: -55.818 bonds (distance) P-C4' energy: -62.185 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -68.009 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -895.554667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.554667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.354667 (E_RNA) where: Base-Base interactions energy: -493.951 where: short stacking energy: -211.070 Base-Backbone interact. energy: 1.147 local terms energy: -260.551240 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -59.131 flat angles C4'-P-C4' energy: -56.556 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -65.163 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -901.958359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.958359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.758359 (E_RNA) where: Base-Base interactions energy: -511.015 where: short stacking energy: -217.407 Base-Backbone interact. energy: -0.905 local terms energy: -247.838883 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -61.263 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -832.802405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.802405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.202405 (E_RNA) where: Base-Base interactions energy: -469.236 where: short stacking energy: -204.995 Base-Backbone interact. energy: -0.999 local terms energy: -223.966857 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -57.832 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -725.849246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.849246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.049246 (E_RNA) where: Base-Base interactions energy: -381.082 where: short stacking energy: -182.739 Base-Backbone interact. energy: -0.541 local terms energy: -216.425790 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -61.697 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -749.915428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.915428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.915428 (E_RNA) where: Base-Base interactions energy: -413.063 where: short stacking energy: -171.513 Base-Backbone interact. energy: 1.405 local terms energy: -203.257159 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -42.747 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: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1106.268593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.268593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.068593 (E_RNA) where: Base-Base interactions energy: -650.227 where: short stacking energy: -282.690 Base-Backbone interact. energy: -0.781 local terms energy: -313.061196 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -60.548 flat angles C4'-P-C4' energy: -68.143 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -89.989 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1046.835267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.835267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.835267 (E_RNA) where: Base-Base interactions energy: -615.578 where: short stacking energy: -241.643 Base-Backbone interact. energy: -0.210 local terms energy: -287.047500 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -65.141 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -70.691 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1052.747791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.747791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.747791 (E_RNA) where: Base-Base interactions energy: -616.698 where: short stacking energy: -269.910 Base-Backbone interact. energy: -0.137 local terms energy: -291.913157 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -64.504 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -89.374 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -997.274447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.274447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.274447 (E_RNA) where: Base-Base interactions energy: -576.226 where: short stacking energy: -240.786 Base-Backbone interact. energy: -0.394 local terms energy: -276.654550 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -78.935 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -955.423605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.423605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.823605 (E_RNA) where: Base-Base interactions energy: -545.664 where: short stacking energy: -221.310 Base-Backbone interact. energy: -0.374 local terms energy: -270.785749 where: bonds (distance) C4'-P energy: -58.327 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -70.381 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -873.335294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.335294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.335294 (E_RNA) where: Base-Base interactions energy: -493.377 where: short stacking energy: -219.688 Base-Backbone interact. energy: -1.250 local terms energy: -234.708097 where: bonds (distance) C4'-P energy: -60.454 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -895.699258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.699258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.099258 (E_RNA) where: Base-Base interactions energy: -514.053 where: short stacking energy: -212.505 Base-Backbone interact. energy: -0.760 local terms energy: -242.286138 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -61.690 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -750.920912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.920912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.120912 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -177.757 Base-Backbone interact. energy: 1.927 local terms energy: -230.166313 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -43.036 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: 445 Temperature: 1.300000 Total energy: -798.929529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.929529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.529529 (E_RNA) where: Base-Base interactions energy: -448.425 where: short stacking energy: -171.947 Base-Backbone interact. energy: 1.799 local terms energy: -211.904089 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -772.567300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.567300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.767300 (E_RNA) where: Base-Base interactions energy: -420.117 where: short stacking energy: -180.806 Base-Backbone interact. energy: -0.501 local terms energy: -215.149389 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -51.452 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: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1097.033825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.033825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.833825 (E_RNA) where: Base-Base interactions energy: -651.804 where: short stacking energy: -279.648 Base-Backbone interact. energy: -1.294 local terms energy: -301.736220 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -61.247 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -46.040 tors. eta vs tors. theta energy: -81.623 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1022.196096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.196096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.996096 (E_RNA) where: Base-Base interactions energy: -592.975 where: short stacking energy: -247.844 Base-Backbone interact. energy: -2.405 local terms energy: -284.616213 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -60.894 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -68.199 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1015.652661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.652661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.452661 (E_RNA) where: Base-Base interactions energy: -584.238 where: short stacking energy: -251.931 Base-Backbone interact. energy: -0.406 local terms energy: -288.809011 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -77.072 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1034.871149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.871149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.471149 (E_RNA) where: Base-Base interactions energy: -606.035 where: short stacking energy: -272.466 Base-Backbone interact. energy: -1.096 local terms energy: -287.340892 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -61.394 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -81.936 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -895.227246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.227246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.627246 (E_RNA) where: Base-Base interactions energy: -499.226 where: short stacking energy: -217.689 Base-Backbone interact. energy: -0.478 local terms energy: -256.923607 where: bonds (distance) C4'-P energy: -61.865 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -60.149 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -987.917140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.917140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.917140 (E_RNA) where: Base-Base interactions energy: -563.614 where: short stacking energy: -243.451 Base-Backbone interact. energy: -2.749 local terms energy: -277.553846 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -55.056 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -72.303 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -907.913918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.913918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.913918 (E_RNA) where: Base-Base interactions energy: -516.300 where: short stacking energy: -214.333 Base-Backbone interact. energy: -0.458 local terms energy: -247.155655 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -65.862 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -738.614518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.614518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.014518 (E_RNA) where: Base-Base interactions energy: -404.946 where: short stacking energy: -178.188 Base-Backbone interact. energy: 0.360 local terms energy: -204.428529 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -777.692181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.692181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.492181 (E_RNA) where: Base-Base interactions energy: -428.252 where: short stacking energy: -177.141 Base-Backbone interact. energy: -1.925 local terms energy: -205.315657 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -789.339029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.339029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.339029 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -180.582 Base-Backbone interact. energy: -0.514 local terms energy: -225.700260 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -34.403 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: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1092.052513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.052513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.852513 (E_RNA) where: Base-Base interactions energy: -651.148 where: short stacking energy: -273.952 Base-Backbone interact. energy: -0.647 local terms energy: -298.057509 where: bonds (distance) C4'-P energy: -56.803 bonds (distance) P-C4' energy: -56.198 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -79.846 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1050.020368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.020368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.020368 (E_RNA) where: Base-Base interactions energy: -614.783 where: short stacking energy: -277.489 Base-Backbone interact. energy: 0.239 local terms energy: -291.476324 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -57.673 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -84.879 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1001.059278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.059278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.659278 (E_RNA) where: Base-Base interactions energy: -580.240 where: short stacking energy: -245.908 Base-Backbone interact. energy: -0.108 local terms energy: -280.311720 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -63.522 flat angles P-C4'-P energy: -42.509 tors. eta vs tors. theta energy: -73.512 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -997.498857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.498857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.498857 (E_RNA) where: Base-Base interactions energy: -576.807 where: short stacking energy: -253.817 Base-Backbone interact. energy: -1.142 local terms energy: -275.550131 where: bonds (distance) C4'-P energy: -53.413 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -77.620 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -918.702180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.702180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.102180 (E_RNA) where: Base-Base interactions energy: -508.300 where: short stacking energy: -223.081 Base-Backbone interact. energy: -1.178 local terms energy: -270.624019 where: bonds (distance) C4'-P energy: -58.052 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -65.747 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -906.008783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.008783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.808783 (E_RNA) where: Base-Base interactions energy: -509.244 where: short stacking energy: -220.539 Base-Backbone interact. energy: -1.396 local terms energy: -253.168717 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -64.957 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -891.535604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.535604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.935604 (E_RNA) where: Base-Base interactions energy: -502.932 where: short stacking energy: -203.168 Base-Backbone interact. energy: -0.576 local terms energy: -249.427570 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -67.610 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -786.562485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.562485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.362485 (E_RNA) where: Base-Base interactions energy: -435.490 where: short stacking energy: -189.200 Base-Backbone interact. energy: -0.213 local terms energy: -208.659845 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -704.528508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.528508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.928508 (E_RNA) where: Base-Base interactions energy: -367.263 where: short stacking energy: -152.229 Base-Backbone interact. energy: -1.291 local terms energy: -206.374126 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -754.981260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.981260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.181260 (E_RNA) where: Base-Base interactions energy: -402.370 where: short stacking energy: -156.853 Base-Backbone interact. energy: 0.390 local terms energy: -216.201512 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -56.813 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1101.417239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.417239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.417239 (E_RNA) where: Base-Base interactions energy: -650.927 where: short stacking energy: -287.414 Base-Backbone interact. energy: -0.238 local terms energy: -306.252573 where: bonds (distance) C4'-P energy: -62.737 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -67.497 flat angles P-C4'-P energy: -42.986 tors. eta vs tors. theta energy: -79.763 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1055.027537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.027537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.627537 (E_RNA) where: Base-Base interactions energy: -634.968 where: short stacking energy: -282.112 Base-Backbone interact. energy: -1.149 local terms energy: -278.510485 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -61.734 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -79.911 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1024.770935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.770935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.570935 (E_RNA) where: Base-Base interactions energy: -600.632 where: short stacking energy: -264.055 Base-Backbone interact. energy: -0.438 local terms energy: -281.500152 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -42.944 tors. eta vs tors. theta energy: -75.585 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -995.502948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.502948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.302948 (E_RNA) where: Base-Base interactions energy: -563.690 where: short stacking energy: -258.460 Base-Backbone interact. energy: -0.801 local terms energy: -288.811152 where: bonds (distance) C4'-P energy: -57.401 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -58.749 flat angles P-C4'-P energy: -47.280 tors. eta vs tors. theta energy: -74.991 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -888.420613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.420613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.420613 (E_RNA) where: Base-Base interactions energy: -506.437 where: short stacking energy: -199.391 Base-Backbone interact. energy: -1.796 local terms energy: -236.186775 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -54.091 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -912.327197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.327197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.927197 (E_RNA) where: Base-Base interactions energy: -515.851 where: short stacking energy: -207.778 Base-Backbone interact. energy: -0.793 local terms energy: -255.283022 where: bonds (distance) C4'-P energy: -57.803 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -67.958 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -880.932940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.932940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.732940 (E_RNA) where: Base-Base interactions energy: -495.988 where: short stacking energy: -217.266 Base-Backbone interact. energy: -1.699 local terms energy: -241.046483 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -61.935 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -824.824178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.824178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.424178 (E_RNA) where: Base-Base interactions energy: -449.687 where: short stacking energy: -185.482 Base-Backbone interact. energy: -0.900 local terms energy: -233.837513 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -40.260 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -768.948985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.948985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.148985 (E_RNA) where: Base-Base interactions energy: -408.448 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.091 local terms energy: -223.609819 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -42.565 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: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -683.168480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.168480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.568480 (E_RNA) where: Base-Base interactions energy: -353.799 where: short stacking energy: -140.381 Base-Backbone interact. energy: -0.752 local terms energy: -199.017721 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1091.552102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.552102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.552102 (E_RNA) where: Base-Base interactions energy: -659.085 where: short stacking energy: -275.095 Base-Backbone interact. energy: 1.549 local terms energy: -290.016058 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -57.449 flat angles C4'-P-C4' energy: -61.727 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -77.715 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1046.771510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.771510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.771510 (E_RNA) where: Base-Base interactions energy: -612.817 where: short stacking energy: -274.276 Base-Backbone interact. energy: -0.745 local terms energy: -289.209776 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -57.272 flat angles C4'-P-C4' energy: -63.077 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -80.900 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -992.051259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.051259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.051259 (E_RNA) where: Base-Base interactions energy: -562.526 where: short stacking energy: -234.830 Base-Backbone interact. energy: -3.104 local terms energy: -282.420566 where: bonds (distance) C4'-P energy: -56.020 bonds (distance) P-C4' energy: -61.244 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -44.716 tors. eta vs tors. theta energy: -64.753 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -975.266733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.266733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.066733 (E_RNA) where: Base-Base interactions energy: -562.463 where: short stacking energy: -250.416 Base-Backbone interact. energy: -0.501 local terms energy: -270.103123 where: bonds (distance) C4'-P energy: -52.436 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -59.733 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -72.982 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -904.513070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.513070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.313070 (E_RNA) where: Base-Base interactions energy: -499.298 where: short stacking energy: -211.244 Base-Backbone interact. energy: -1.315 local terms energy: -261.700240 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -62.621 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -63.445 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -896.125442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.125442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.525442 (E_RNA) where: Base-Base interactions energy: -505.449 where: short stacking energy: -229.740 Base-Backbone interact. energy: -0.446 local terms energy: -251.631153 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -59.546 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -67.212 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -841.689097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.689097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.289097 (E_RNA) where: Base-Base interactions energy: -462.544 where: short stacking energy: -183.094 Base-Backbone interact. energy: -0.873 local terms energy: -237.871767 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -791.752607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.752607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.352607 (E_RNA) where: Base-Base interactions energy: -438.554 where: short stacking energy: -185.763 Base-Backbone interact. energy: 1.720 local terms energy: -214.518295 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -756.344034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.344034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.144034 (E_RNA) where: Base-Base interactions energy: -422.493 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.577 local terms energy: -191.074286 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -677.153915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.153915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.353915 (E_RNA) where: Base-Base interactions energy: -368.473 where: short stacking energy: -148.099 Base-Backbone interact. energy: 3.044 local terms energy: -174.925023 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -22.467 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: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1097.176673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.176673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.176673 (E_RNA) where: Base-Base interactions energy: -647.717 where: short stacking energy: -265.096 Base-Backbone interact. energy: -1.353 local terms energy: -304.106152 where: bonds (distance) C4'-P energy: -57.308 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -62.123 flat angles P-C4'-P energy: -51.724 tors. eta vs tors. theta energy: -80.217 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1045.475627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.475627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.475627 (E_RNA) where: Base-Base interactions energy: -616.940 where: short stacking energy: -266.205 Base-Backbone interact. energy: 3.278 local terms energy: -287.813650 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -57.935 flat angles C4'-P-C4' energy: -64.715 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -72.838 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1006.266579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.266579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.066579 (E_RNA) where: Base-Base interactions energy: -584.024 where: short stacking energy: -244.816 Base-Backbone interact. energy: 0.906 local terms energy: -280.948211 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -62.070 flat angles P-C4'-P energy: -46.529 tors. eta vs tors. theta energy: -69.131 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -962.863908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.863908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.663908 (E_RNA) where: Base-Base interactions energy: -560.647 where: short stacking energy: -235.320 Base-Backbone interact. energy: 0.369 local terms energy: -260.385813 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -63.984 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -69.777 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -928.841114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.841114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.641114 (E_RNA) where: Base-Base interactions energy: -527.816 where: short stacking energy: -210.727 Base-Backbone interact. energy: 0.426 local terms energy: -259.251070 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -42.407 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -893.578807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.578807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.378807 (E_RNA) where: Base-Base interactions energy: -503.384 where: short stacking energy: -205.622 Base-Backbone interact. energy: 0.288 local terms energy: -248.283185 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -59.263 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -880.560141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.560141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.360141 (E_RNA) where: Base-Base interactions energy: -484.483 where: short stacking energy: -204.144 Base-Backbone interact. energy: 1.196 local terms energy: -255.072794 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -58.414 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -57.677 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -811.328746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.328746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.128746 (E_RNA) where: Base-Base interactions energy: -435.923 where: short stacking energy: -195.422 Base-Backbone interact. energy: -0.277 local terms energy: -232.928744 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -760.982020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.982020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.382020 (E_RNA) where: Base-Base interactions energy: -433.417 where: short stacking energy: -161.476 Base-Backbone interact. energy: 1.751 local terms energy: -190.715718 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -689.258701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.258701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.058701 (E_RNA) where: Base-Base interactions energy: -374.582 where: short stacking energy: -147.376 Base-Backbone interact. energy: 2.241 local terms energy: -183.717072 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1104.286565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.286565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.886565 (E_RNA) where: Base-Base interactions energy: -667.111 where: short stacking energy: -274.146 Base-Backbone interact. energy: -0.893 local terms energy: -295.882354 where: bonds (distance) C4'-P energy: -58.294 bonds (distance) P-C4' energy: -60.337 flat angles C4'-P-C4' energy: -57.367 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -80.161 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1054.161267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.161267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.961267 (E_RNA) where: Base-Base interactions energy: -618.975 where: short stacking energy: -257.913 Base-Backbone interact. energy: -0.582 local terms energy: -292.404352 where: bonds (distance) C4'-P energy: -60.703 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -60.243 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -71.002 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1020.655250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.655250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.655250 (E_RNA) where: Base-Base interactions energy: -586.484 where: short stacking energy: -262.317 Base-Backbone interact. energy: -1.382 local terms energy: -288.789373 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -70.353 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -74.373 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -954.958588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.958588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.758588 (E_RNA) where: Base-Base interactions energy: -543.941 where: short stacking energy: -222.378 Base-Backbone interact. energy: -1.431 local terms energy: -267.387160 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -63.011 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -930.961612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.961612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.761612 (E_RNA) where: Base-Base interactions energy: -534.213 where: short stacking energy: -206.212 Base-Backbone interact. energy: -0.602 local terms energy: -253.946044 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -59.861 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -873.651308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.651308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.651308 (E_RNA) where: Base-Base interactions energy: -478.660 where: short stacking energy: -198.763 Base-Backbone interact. energy: 0.870 local terms energy: -251.860918 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -64.006 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -892.161784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.161784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.761784 (E_RNA) where: Base-Base interactions energy: -519.239 where: short stacking energy: -224.269 Base-Backbone interact. energy: -0.441 local terms energy: -232.081634 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -63.445 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -793.801245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.801245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.401245 (E_RNA) where: Base-Base interactions energy: -418.392 where: short stacking energy: -171.114 Base-Backbone interact. energy: -1.090 local terms energy: -233.918681 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -798.036543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.036543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.036543 (E_RNA) where: Base-Base interactions energy: -452.217 where: short stacking energy: -182.845 Base-Backbone interact. energy: -1.402 local terms energy: -209.416778 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -687.930051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.930051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.330051 (E_RNA) where: Base-Base interactions energy: -363.415 where: short stacking energy: -154.652 Base-Backbone interact. energy: 2.990 local terms energy: -197.905721 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -31.512 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: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1082.424100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.424100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.424100 (E_RNA) where: Base-Base interactions energy: -640.729 where: short stacking energy: -267.405 Base-Backbone interact. energy: 1.098 local terms energy: -298.792634 where: bonds (distance) C4'-P energy: -60.141 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -62.804 flat angles P-C4'-P energy: -49.826 tors. eta vs tors. theta energy: -76.554 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1057.161275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.161275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.161275 (E_RNA) where: Base-Base interactions energy: -624.774 where: short stacking energy: -247.506 Base-Backbone interact. energy: -1.787 local terms energy: -286.600698 where: bonds (distance) C4'-P energy: -58.498 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -60.719 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -73.525 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -991.679529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.679529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.479529 (E_RNA) where: Base-Base interactions energy: -557.720 where: short stacking energy: -255.422 Base-Backbone interact. energy: -0.649 local terms energy: -291.110899 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -61.934 flat angles C4'-P-C4' energy: -65.576 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -76.253 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -994.442008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.442008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.242008 (E_RNA) where: Base-Base interactions energy: -571.867 where: short stacking energy: -245.705 Base-Backbone interact. energy: -0.156 local terms energy: -280.219039 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -85.971 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -913.052155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.052155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.852155 (E_RNA) where: Base-Base interactions energy: -513.135 where: short stacking energy: -226.944 Base-Backbone interact. energy: 1.792 local terms energy: -259.509145 where: bonds (distance) C4'-P energy: -55.786 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -71.745 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -888.099971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.099971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.699971 (E_RNA) where: Base-Base interactions energy: -510.997 where: short stacking energy: -211.722 Base-Backbone interact. energy: 2.978 local terms energy: -239.680860 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -56.433 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -916.717330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.717330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.717330 (E_RNA) where: Base-Base interactions energy: -538.082 where: short stacking energy: -224.625 Base-Backbone interact. energy: -0.754 local terms energy: -233.881371 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -56.887 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -809.189443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.189443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.389443 (E_RNA) where: Base-Base interactions energy: -435.625 where: short stacking energy: -176.256 Base-Backbone interact. energy: -0.138 local terms energy: -236.626523 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -48.330 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: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -695.638574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.638574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.438574 (E_RNA) where: Base-Base interactions energy: -356.961 where: short stacking energy: -137.290 Base-Backbone interact. energy: -0.683 local terms energy: -204.794772 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -818.394423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.394423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.794423 (E_RNA) where: Base-Base interactions energy: -454.903 where: short stacking energy: -179.009 Base-Backbone interact. energy: 0.556 local terms energy: -225.448054 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1089.086376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.086376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.086376 (E_RNA) where: Base-Base interactions energy: -656.554 where: short stacking energy: -278.673 Base-Backbone interact. energy: -3.102 local terms energy: -285.430053 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -65.110 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -81.186 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1050.822892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.822892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.822892 (E_RNA) where: Base-Base interactions energy: -638.191 where: short stacking energy: -270.302 Base-Backbone interact. energy: -0.918 local terms energy: -267.712910 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -63.039 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -73.158 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -990.664009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.664009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.464009 (E_RNA) where: Base-Base interactions energy: -557.959 where: short stacking energy: -248.499 Base-Backbone interact. energy: -1.389 local terms energy: -289.115816 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -58.171 flat angles C4'-P-C4' energy: -64.809 flat angles P-C4'-P energy: -43.884 tors. eta vs tors. theta energy: -74.631 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1003.931757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.931757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.731757 (E_RNA) where: Base-Base interactions energy: -575.083 where: short stacking energy: -256.475 Base-Backbone interact. energy: 0.652 local terms energy: -287.300911 where: bonds (distance) C4'-P energy: -56.219 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -59.892 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -82.621 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -926.022841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.022841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.022841 (E_RNA) where: Base-Base interactions energy: -518.863 where: short stacking energy: -242.465 Base-Backbone interact. energy: -1.035 local terms energy: -262.124797 where: bonds (distance) C4'-P energy: -53.847 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -69.117 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -897.238307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.238307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.038307 (E_RNA) where: Base-Base interactions energy: -512.476 where: short stacking energy: -225.712 Base-Backbone interact. energy: -0.755 local terms energy: -241.806966 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -56.553 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -836.496370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.496370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.296370 (E_RNA) where: Base-Base interactions energy: -468.429 where: short stacking energy: -197.053 Base-Backbone interact. energy: 0.659 local terms energy: -226.525630 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -58.886 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -810.347997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.347997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.747997 (E_RNA) where: Base-Base interactions energy: -459.640 where: short stacking energy: -180.554 Base-Backbone interact. energy: 0.528 local terms energy: -212.636724 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -706.953837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.953837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.953837 (E_RNA) where: Base-Base interactions energy: -395.820 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.231 local terms energy: -175.903026 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -22.843 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: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -766.051988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.051988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.451988 (E_RNA) where: Base-Base interactions energy: -412.315 where: short stacking energy: -177.738 Base-Backbone interact. energy: -1.040 local terms energy: -214.096685 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -55.742 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1081.063030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.063030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.063030 (E_RNA) where: Base-Base interactions energy: -651.787 where: short stacking energy: -275.626 Base-Backbone interact. energy: 1.215 local terms energy: -286.491051 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -84.730 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1051.116656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.116656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.916656 (E_RNA) where: Base-Base interactions energy: -614.167 where: short stacking energy: -264.816 Base-Backbone interact. energy: -0.880 local terms energy: -293.869820 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -70.176 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -81.252 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1016.630103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.630103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.630103 (E_RNA) where: Base-Base interactions energy: -584.101 where: short stacking energy: -251.332 Base-Backbone interact. energy: -0.280 local terms energy: -288.249205 where: bonds (distance) C4'-P energy: -54.369 bonds (distance) P-C4' energy: -56.534 flat angles C4'-P-C4' energy: -59.749 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -77.685 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -972.788940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.788940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.788940 (E_RNA) where: Base-Base interactions energy: -551.074 where: short stacking energy: -227.109 Base-Backbone interact. energy: 1.079 local terms energy: -278.794600 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -62.567 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -69.771 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -939.969251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.969251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.969251 (E_RNA) where: Base-Base interactions energy: -528.578 where: short stacking energy: -236.316 Base-Backbone interact. energy: -0.724 local terms energy: -266.666860 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -67.528 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -892.619810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.619810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.219810 (E_RNA) where: Base-Base interactions energy: -496.843 where: short stacking energy: -210.309 Base-Backbone interact. energy: -0.483 local terms energy: -254.893292 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -66.644 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -843.310913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.310913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.110913 (E_RNA) where: Base-Base interactions energy: -465.375 where: short stacking energy: -193.804 Base-Backbone interact. energy: -0.370 local terms energy: -235.366259 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -53.084 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -828.872637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.872637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.472637 (E_RNA) where: Base-Base interactions energy: -468.269 where: short stacking energy: -207.027 Base-Backbone interact. energy: -1.494 local terms energy: -218.709938 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -806.628054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.628054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.228054 (E_RNA) where: Base-Base interactions energy: -450.788 where: short stacking energy: -184.947 Base-Backbone interact. energy: -0.401 local terms energy: -215.039088 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -738.338542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.338542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.338542 (E_RNA) where: Base-Base interactions energy: -416.331 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.096 local terms energy: -186.911924 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1096.416225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.416225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.416225 (E_RNA) where: Base-Base interactions energy: -645.072 where: short stacking energy: -276.947 Base-Backbone interact. energy: -1.115 local terms energy: -306.229635 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -65.884 flat angles P-C4'-P energy: -45.421 tors. eta vs tors. theta energy: -86.330 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1047.474062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.474062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.474062 (E_RNA) where: Base-Base interactions energy: -614.685 where: short stacking energy: -287.316 Base-Backbone interact. energy: -0.404 local terms energy: -288.385193 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -64.227 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -79.264 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1022.363063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.363063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.363063 (E_RNA) where: Base-Base interactions energy: -603.484 where: short stacking energy: -274.622 Base-Backbone interact. energy: -0.098 local terms energy: -274.781135 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -53.300 flat angles C4'-P-C4' energy: -64.068 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -81.282 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1005.175903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.175903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.975903 (E_RNA) where: Base-Base interactions energy: -592.039 where: short stacking energy: -249.578 Base-Backbone interact. energy: -1.294 local terms energy: -269.643382 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -63.588 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -71.942 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -944.993727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.993727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.793727 (E_RNA) where: Base-Base interactions energy: -535.511 where: short stacking energy: -231.181 Base-Backbone interact. energy: -1.068 local terms energy: -266.214690 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -58.565 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -71.327 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -878.875474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.875474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.475474 (E_RNA) where: Base-Base interactions energy: -494.390 where: short stacking energy: -215.979 Base-Backbone interact. energy: -1.732 local terms energy: -242.354216 where: bonds (distance) C4'-P energy: -53.526 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -813.099773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.099773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.099773 (E_RNA) where: Base-Base interactions energy: -418.212 where: short stacking energy: -182.383 Base-Backbone interact. energy: -1.597 local terms energy: -249.290806 where: bonds (distance) C4'-P energy: -54.849 bonds (distance) P-C4' energy: -63.216 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -846.617565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.617565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.617565 (E_RNA) where: Base-Base interactions energy: -471.408 where: short stacking energy: -213.406 Base-Backbone interact. energy: 0.454 local terms energy: -231.663514 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -63.034 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -767.701639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.701639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.501639 (E_RNA) where: Base-Base interactions energy: -411.505 where: short stacking energy: -164.308 Base-Backbone interact. energy: -1.404 local terms energy: -212.592877 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -720.998444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.998444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.998444 (E_RNA) where: Base-Base interactions energy: -394.998 where: short stacking energy: -151.294 Base-Backbone interact. energy: -0.532 local terms energy: -199.469209 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -41.497 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: 456 Temperature: 0.900000 Total energy: -1081.975657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.975657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.975657 (E_RNA) where: Base-Base interactions energy: -622.277 where: short stacking energy: -274.980 Base-Backbone interact. energy: -0.139 local terms energy: -315.559700 where: bonds (distance) C4'-P energy: -54.128 bonds (distance) P-C4' energy: -61.000 flat angles C4'-P-C4' energy: -63.962 flat angles P-C4'-P energy: -51.196 tors. eta vs tors. theta energy: -85.275 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1045.804563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.804563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.604563 (E_RNA) where: Base-Base interactions energy: -605.186 where: short stacking energy: -262.349 Base-Backbone interact. energy: -1.326 local terms energy: -297.092669 where: bonds (distance) C4'-P energy: -58.434 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -62.564 flat angles P-C4'-P energy: -48.000 tors. eta vs tors. theta energy: -76.141 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1021.504899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.504899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.104899 (E_RNA) where: Base-Base interactions energy: -601.560 where: short stacking energy: -272.250 Base-Backbone interact. energy: -1.704 local terms energy: -277.840454 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -85.191 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -965.714593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.714593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.514593 (E_RNA) where: Base-Base interactions energy: -569.859 where: short stacking energy: -235.772 Base-Backbone interact. energy: -0.051 local terms energy: -253.604125 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -55.144 flat angles C4'-P-C4' energy: -56.895 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -62.106 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -937.869342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.869342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.669342 (E_RNA) where: Base-Base interactions energy: -523.598 where: short stacking energy: -230.061 Base-Backbone interact. energy: 0.510 local terms energy: -272.581427 where: bonds (distance) C4'-P energy: -60.008 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -870.278046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.278046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.278046 (E_RNA) where: Base-Base interactions energy: -481.925 where: short stacking energy: -213.859 Base-Backbone interact. energy: -0.796 local terms energy: -243.556735 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -821.975939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.975939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.775939 (E_RNA) where: Base-Base interactions energy: -468.301 where: short stacking energy: -169.757 Base-Backbone interact. energy: 0.367 local terms energy: -211.841915 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -834.895157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.895157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.695157 (E_RNA) where: Base-Base interactions energy: -475.945 where: short stacking energy: -191.780 Base-Backbone interact. energy: -3.014 local terms energy: -213.736165 where: bonds (distance) C4'-P energy: -61.292 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -743.470845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.470845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.070845 (E_RNA) where: Base-Base interactions energy: -389.110 where: short stacking energy: -158.670 Base-Backbone interact. energy: 0.128 local terms energy: -214.087975 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -60.346 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -678.315186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.315186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.515186 (E_RNA) where: Base-Base interactions energy: -364.616 where: short stacking energy: -148.765 Base-Backbone interact. energy: 4.916 local terms energy: -190.815061 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1085.992519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.992519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.992519 (E_RNA) where: Base-Base interactions energy: -630.661 where: short stacking energy: -279.125 Base-Backbone interact. energy: 0.803 local terms energy: -312.134631 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -61.733 flat angles C4'-P-C4' energy: -66.076 flat angles P-C4'-P energy: -43.747 tors. eta vs tors. theta energy: -84.829 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1040.795978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.795978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.795978 (E_RNA) where: Base-Base interactions energy: -615.159 where: short stacking energy: -272.847 Base-Backbone interact. energy: -0.286 local terms energy: -281.351448 where: bonds (distance) C4'-P energy: -55.390 bonds (distance) P-C4' energy: -54.128 flat angles C4'-P-C4' energy: -60.862 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -74.495 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1023.680464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.680464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.480464 (E_RNA) where: Base-Base interactions energy: -593.698 where: short stacking energy: -264.457 Base-Backbone interact. energy: -0.679 local terms energy: -287.103504 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -56.567 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -88.680 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -995.173862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.173862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.973862 (E_RNA) where: Base-Base interactions energy: -583.721 where: short stacking energy: -262.905 Base-Backbone interact. energy: -1.085 local terms energy: -268.167612 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -54.563 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -80.159 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -957.546741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.546741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.946741 (E_RNA) where: Base-Base interactions energy: -543.632 where: short stacking energy: -222.801 Base-Backbone interact. energy: 0.168 local terms energy: -275.483394 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -65.452 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -69.903 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -878.364686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.364686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.364686 (E_RNA) where: Base-Base interactions energy: -475.923 where: short stacking energy: -208.929 Base-Backbone interact. energy: -1.295 local terms energy: -257.147029 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -63.083 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -55.764 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -825.164366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.164366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.964366 (E_RNA) where: Base-Base interactions energy: -461.752 where: short stacking energy: -202.092 Base-Backbone interact. energy: -1.233 local terms energy: -219.979260 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -59.118 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -822.419468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.419468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.419468 (E_RNA) where: Base-Base interactions energy: -452.843 where: short stacking energy: -192.693 Base-Backbone interact. energy: 3.087 local terms energy: -228.663330 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -793.782606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.782606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.582606 (E_RNA) where: Base-Base interactions energy: -448.280 where: short stacking energy: -192.587 Base-Backbone interact. energy: -1.187 local terms energy: -202.115496 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -694.717764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.717764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.517764 (E_RNA) where: Base-Base interactions energy: -365.282 where: short stacking energy: -156.410 Base-Backbone interact. energy: 3.807 local terms energy: -209.043079 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -40.146 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: 458 Temperature: 0.900000 Total energy: -1085.005432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.005432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.005432 (E_RNA) where: Base-Base interactions energy: -622.649 where: short stacking energy: -275.321 Base-Backbone interact. energy: -1.071 local terms energy: -317.285159 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -62.341 flat angles P-C4'-P energy: -46.525 tors. eta vs tors. theta energy: -89.448 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1050.542443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.542443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.542443 (E_RNA) where: Base-Base interactions energy: -618.240 where: short stacking energy: -260.867 Base-Backbone interact. energy: -0.898 local terms energy: -287.404482 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -65.970 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -81.656 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1008.408082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.408082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.208082 (E_RNA) where: Base-Base interactions energy: -577.718 where: short stacking energy: -261.295 Base-Backbone interact. energy: -1.035 local terms energy: -287.455453 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -59.847 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -78.672 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1007.602458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.602458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.402458 (E_RNA) where: Base-Base interactions energy: -588.840 where: short stacking energy: -268.366 Base-Backbone interact. energy: -0.488 local terms energy: -276.074216 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -80.656 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -942.320080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.320080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.320080 (E_RNA) where: Base-Base interactions energy: -534.666 where: short stacking energy: -220.751 Base-Backbone interact. energy: 0.256 local terms energy: -263.909557 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -72.033 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -875.942611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.942611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.942611 (E_RNA) where: Base-Base interactions energy: -485.439 where: short stacking energy: -203.398 Base-Backbone interact. energy: 3.415 local terms energy: -249.918319 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -61.429 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -847.971103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.971103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.771103 (E_RNA) where: Base-Base interactions energy: -461.928 where: short stacking energy: -204.965 Base-Backbone interact. energy: -1.212 local terms energy: -251.630702 where: bonds (distance) C4'-P energy: -56.973 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -60.029 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: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -809.068222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.068222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.668222 (E_RNA) where: Base-Base interactions energy: -427.640 where: short stacking energy: -188.364 Base-Backbone interact. energy: -1.827 local terms energy: -239.201452 where: bonds (distance) C4'-P energy: -53.503 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -54.457 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -778.073049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.073049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.673049 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -180.483 Base-Backbone interact. energy: -1.226 local terms energy: -206.031520 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -700.671563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.671563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.671563 (E_RNA) where: Base-Base interactions energy: -387.885 where: short stacking energy: -157.097 Base-Backbone interact. energy: 1.406 local terms energy: -179.192442 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1074.864935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.864935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.464935 (E_RNA) where: Base-Base interactions energy: -624.606 where: short stacking energy: -276.311 Base-Backbone interact. energy: -1.451 local terms energy: -308.408402 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -64.869 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -46.204 tors. eta vs tors. theta energy: -88.405 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1062.930802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.930802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.930802 (E_RNA) where: Base-Base interactions energy: -617.706 where: short stacking energy: -257.113 Base-Backbone interact. energy: -0.075 local terms energy: -301.149712 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -63.068 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -47.471 tors. eta vs tors. theta energy: -83.952 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1026.153817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.153817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.153817 (E_RNA) where: Base-Base interactions energy: -583.232 where: short stacking energy: -268.230 Base-Backbone interact. energy: -1.875 local terms energy: -297.046870 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -60.089 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -90.453 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -997.635242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.635242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.235242 (E_RNA) where: Base-Base interactions energy: -584.079 where: short stacking energy: -257.769 Base-Backbone interact. energy: -0.900 local terms energy: -272.256041 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -59.169 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -76.242 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -962.178320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.178320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.778320 (E_RNA) where: Base-Base interactions energy: -547.978 where: short stacking energy: -233.120 Base-Backbone interact. energy: -0.305 local terms energy: -273.496186 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -74.460 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -869.263461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.263461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.263461 (E_RNA) where: Base-Base interactions energy: -487.420 where: short stacking energy: -212.497 Base-Backbone interact. energy: -1.755 local terms energy: -236.088583 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -838.130764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.130764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.530764 (E_RNA) where: Base-Base interactions energy: -471.599 where: short stacking energy: -194.592 Base-Backbone interact. energy: -0.441 local terms energy: -227.490767 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -60.941 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -798.019508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.019508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.819508 (E_RNA) where: Base-Base interactions energy: -423.469 where: short stacking energy: -174.983 Base-Backbone interact. energy: 0.106 local terms energy: -232.456610 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -769.699511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.699511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.699511 (E_RNA) where: Base-Base interactions energy: -416.785 where: short stacking energy: -172.895 Base-Backbone interact. energy: -1.846 local terms energy: -207.068392 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -707.794102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.794102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.594102 (E_RNA) where: Base-Base interactions energy: -349.773 where: short stacking energy: -138.071 Base-Backbone interact. energy: -1.534 local terms energy: -223.287656 where: bonds (distance) C4'-P energy: -56.899 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1073.959855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.959855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.959855 (E_RNA) where: Base-Base interactions energy: -620.478 where: short stacking energy: -275.540 Base-Backbone interact. energy: -1.062 local terms energy: -308.420182 where: bonds (distance) C4'-P energy: -55.181 bonds (distance) P-C4' energy: -57.453 flat angles C4'-P-C4' energy: -65.736 flat angles P-C4'-P energy: -45.843 tors. eta vs tors. theta energy: -84.207 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1051.890760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.890760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.890760 (E_RNA) where: Base-Base interactions energy: -617.411 where: short stacking energy: -264.105 Base-Backbone interact. energy: 0.904 local terms energy: -291.383277 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -62.096 flat angles P-C4'-P energy: -46.131 tors. eta vs tors. theta energy: -80.681 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1030.958770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.958770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.358770 (E_RNA) where: Base-Base interactions energy: -587.556 where: short stacking energy: -265.746 Base-Backbone interact. energy: -1.421 local terms energy: -303.381844 where: bonds (distance) C4'-P energy: -63.818 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -79.717 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -997.377006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.377006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.177005 (E_RNA) where: Base-Base interactions energy: -563.765 where: short stacking energy: -242.892 Base-Backbone interact. energy: -1.394 local terms energy: -290.017298 where: bonds (distance) C4'-P energy: -59.340 bonds (distance) P-C4' energy: -55.172 flat angles C4'-P-C4' energy: -61.791 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -73.489 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -943.565570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.565570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.365570 (E_RNA) where: Base-Base interactions energy: -529.676 where: short stacking energy: -233.795 Base-Backbone interact. energy: -1.935 local terms energy: -269.754449 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -61.351 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -65.946 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -881.545957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.545957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.345957 (E_RNA) where: Base-Base interactions energy: -500.449 where: short stacking energy: -217.141 Base-Backbone interact. energy: 3.478 local terms energy: -242.374148 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -62.082 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -52.837 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -835.556840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.556840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.756840 (E_RNA) where: Base-Base interactions energy: -459.011 where: short stacking energy: -191.817 Base-Backbone interact. energy: -1.033 local terms energy: -238.713130 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -54.834 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: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -824.285254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.285254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.085254 (E_RNA) where: Base-Base interactions energy: -444.651 where: short stacking energy: -197.411 Base-Backbone interact. energy: -0.312 local terms energy: -237.121592 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -53.906 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -741.864300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.864300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.064300 (E_RNA) where: Base-Base interactions energy: -393.860 where: short stacking energy: -165.230 Base-Backbone interact. energy: -1.093 local terms energy: -219.111285 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -46.899 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: 460 Temperature: 1.350000 Total energy: -763.340217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.340217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.740217 (E_RNA) where: Base-Base interactions energy: -398.526 where: short stacking energy: -170.448 Base-Backbone interact. energy: -1.328 local terms energy: -224.886674 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1080.382135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.382135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.182135 (E_RNA) where: Base-Base interactions energy: -632.192 where: short stacking energy: -272.178 Base-Backbone interact. energy: -0.564 local terms energy: -305.425854 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -64.167 flat angles C4'-P-C4' energy: -65.150 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -78.537 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1046.133682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.133682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.133682 (E_RNA) where: Base-Base interactions energy: -614.597 where: short stacking energy: -249.415 Base-Backbone interact. energy: -2.606 local terms energy: -284.930651 where: bonds (distance) C4'-P energy: -53.684 bonds (distance) P-C4' energy: -63.968 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -74.677 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1018.001423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.001423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.601423 (E_RNA) where: Base-Base interactions energy: -584.107 where: short stacking energy: -256.630 Base-Backbone interact. energy: -0.289 local terms energy: -293.205369 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -64.192 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -82.470 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -990.471654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.471654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.271654 (E_RNA) where: Base-Base interactions energy: -552.817 where: short stacking energy: -242.625 Base-Backbone interact. energy: -1.007 local terms energy: -294.447559 where: bonds (distance) C4'-P energy: -60.223 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -75.162 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -975.382248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.382248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.182248 (E_RNA) where: Base-Base interactions energy: -549.818 where: short stacking energy: -254.549 Base-Backbone interact. energy: -0.222 local terms energy: -283.142277 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -56.229 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -82.346 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -838.826830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.826830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.426830 (E_RNA) where: Base-Base interactions energy: -478.729 where: short stacking energy: -193.079 Base-Backbone interact. energy: -0.619 local terms energy: -219.078819 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -845.916332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.916332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.316332 (E_RNA) where: Base-Base interactions energy: -452.315 where: short stacking energy: -190.873 Base-Backbone interact. energy: 0.508 local terms energy: -255.509039 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -55.226 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -832.106278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.106278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.706278 (E_RNA) where: Base-Base interactions energy: -478.270 where: short stacking energy: -187.708 Base-Backbone interact. energy: -1.696 local terms energy: -211.740511 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -734.212262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.212262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.212262 (E_RNA) where: Base-Base interactions energy: -389.961 where: short stacking energy: -151.823 Base-Backbone interact. energy: -1.981 local terms energy: -207.270067 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -747.592934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.592934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.192934 (E_RNA) where: Base-Base interactions energy: -397.080 where: short stacking energy: -155.638 Base-Backbone interact. energy: 0.064 local terms energy: -210.176617 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1089.643695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.643695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.443695 (E_RNA) where: Base-Base interactions energy: -640.661 where: short stacking energy: -286.778 Base-Backbone interact. energy: 0.256 local terms energy: -307.039375 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -66.455 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -90.327 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1045.589856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.589856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.389856 (E_RNA) where: Base-Base interactions energy: -607.230 where: short stacking energy: -261.935 Base-Backbone interact. energy: 0.168 local terms energy: -296.327687 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -62.643 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -77.185 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1012.720437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.720437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.520437 (E_RNA) where: Base-Base interactions energy: -568.223 where: short stacking energy: -265.754 Base-Backbone interact. energy: -1.940 local terms energy: -300.357664 where: bonds (distance) C4'-P energy: -54.466 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -44.331 tors. eta vs tors. theta energy: -80.774 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -997.591853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.591853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.591853 (E_RNA) where: Base-Base interactions energy: -574.649 where: short stacking energy: -248.368 Base-Backbone interact. energy: 1.559 local terms energy: -280.501734 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -59.136 flat angles P-C4'-P energy: -43.769 tors. eta vs tors. theta energy: -78.529 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -991.130153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.130153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.130153 (E_RNA) where: Base-Base interactions energy: -555.959 where: short stacking energy: -251.717 Base-Backbone interact. energy: -0.667 local terms energy: -290.504559 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -64.104 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -80.532 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -846.712997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.712997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.512997 (E_RNA) where: Base-Base interactions energy: -470.315 where: short stacking energy: -202.269 Base-Backbone interact. energy: -1.793 local terms energy: -232.404243 where: bonds (distance) C4'-P energy: -49.295 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -854.009928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.009928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.009928 (E_RNA) where: Base-Base interactions energy: -492.723 where: short stacking energy: -182.912 Base-Backbone interact. energy: -0.564 local terms energy: -225.723039 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -832.975981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.975981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.775981 (E_RNA) where: Base-Base interactions energy: -460.807 where: short stacking energy: -197.203 Base-Backbone interact. energy: -0.651 local terms energy: -238.317758 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -60.111 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: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -753.344559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.344559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.344559 (E_RNA) where: Base-Base interactions energy: -387.007 where: short stacking energy: -150.787 Base-Backbone interact. energy: -0.238 local terms energy: -222.100205 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -700.567963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.567963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.767963 (E_RNA) where: Base-Base interactions energy: -375.308 where: short stacking energy: -146.281 Base-Backbone interact. energy: -0.224 local terms energy: -197.236414 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -30.157 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: 463 Temperature: 0.900000 Total energy: -1082.861841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.861841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.861841 (E_RNA) where: Base-Base interactions energy: -643.729 where: short stacking energy: -282.960 Base-Backbone interact. energy: 0.470 local terms energy: -295.602387 where: bonds (distance) C4'-P energy: -57.203 bonds (distance) P-C4' energy: -58.995 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -85.062 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1043.665011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.665011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.665011 (E_RNA) where: Base-Base interactions energy: -604.251 where: short stacking energy: -259.457 Base-Backbone interact. energy: -0.542 local terms energy: -294.872354 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -59.670 flat angles C4'-P-C4' energy: -63.803 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -82.859 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1012.999083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.999083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.999083 (E_RNA) where: Base-Base interactions energy: -583.113 where: short stacking energy: -260.944 Base-Backbone interact. energy: -1.593 local terms energy: -284.292974 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -76.165 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -998.291319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.291319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.091319 (E_RNA) where: Base-Base interactions energy: -575.000 where: short stacking energy: -255.828 Base-Backbone interact. energy: -0.805 local terms energy: -280.286539 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -59.670 flat angles P-C4'-P energy: -44.473 tors. eta vs tors. theta energy: -79.976 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -998.345043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.345043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.145043 (E_RNA) where: Base-Base interactions energy: -574.867 where: short stacking energy: -256.623 Base-Backbone interact. energy: 0.379 local terms energy: -281.656939 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -78.035 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -888.759819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.759819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.759819 (E_RNA) where: Base-Base interactions energy: -487.534 where: short stacking energy: -196.978 Base-Backbone interact. energy: -0.904 local terms energy: -256.321567 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -55.534 flat angles C4'-P-C4' energy: -60.868 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -847.158546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.158546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.958546 (E_RNA) where: Base-Base interactions energy: -492.205 where: short stacking energy: -188.268 Base-Backbone interact. energy: -0.802 local terms energy: -211.951974 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -845.218735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.218735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.618735 (E_RNA) where: Base-Base interactions energy: -464.037 where: short stacking energy: -197.870 Base-Backbone interact. energy: -1.910 local terms energy: -240.672120 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -58.797 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -771.663408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.663408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.663408 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -172.116 Base-Backbone interact. energy: -1.656 local terms energy: -211.965163 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -693.642460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.642460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.642460 (E_RNA) where: Base-Base interactions energy: -373.878 where: short stacking energy: -172.665 Base-Backbone interact. energy: -2.983 local terms energy: -190.781475 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -30.309 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: 464 Temperature: 0.900000 Total energy: -1089.295822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.295822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.295822 (E_RNA) where: Base-Base interactions energy: -637.523 where: short stacking energy: -277.872 Base-Backbone interact. energy: -0.516 local terms energy: -307.257396 where: bonds (distance) C4'-P energy: -57.796 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -65.868 flat angles P-C4'-P energy: -45.967 tors. eta vs tors. theta energy: -87.221 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1050.483282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.483282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.483282 (E_RNA) where: Base-Base interactions energy: -612.566 where: short stacking energy: -264.383 Base-Backbone interact. energy: -0.676 local terms energy: -293.241306 where: bonds (distance) C4'-P energy: -51.832 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -63.683 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -81.256 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1020.728024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.728024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.728024 (E_RNA) where: Base-Base interactions energy: -595.511 where: short stacking energy: -248.550 Base-Backbone interact. energy: -0.019 local terms energy: -281.197369 where: bonds (distance) C4'-P energy: -59.892 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -74.352 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -995.785244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.785244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.585244 (E_RNA) where: Base-Base interactions energy: -578.346 where: short stacking energy: -255.882 Base-Backbone interact. energy: 1.049 local terms energy: -276.288621 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -60.440 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -77.837 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1009.595275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.595275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.395275 (E_RNA) where: Base-Base interactions energy: -596.836 where: short stacking energy: -260.826 Base-Backbone interact. energy: 0.617 local terms energy: -271.175687 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -81.323 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -881.676591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.676591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.476591 (E_RNA) where: Base-Base interactions energy: -494.918 where: short stacking energy: -201.010 Base-Backbone interact. energy: 0.823 local terms energy: -245.380857 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -44.490 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -845.992255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.992255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.392255 (E_RNA) where: Base-Base interactions energy: -460.076 where: short stacking energy: -183.800 Base-Backbone interact. energy: -1.453 local terms energy: -245.862917 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -55.742 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -858.611630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.611630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.411630 (E_RNA) where: Base-Base interactions energy: -485.349 where: short stacking energy: -213.010 Base-Backbone interact. energy: 0.635 local terms energy: -231.697726 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -58.321 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -796.837583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.837583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.437583 (E_RNA) where: Base-Base interactions energy: -456.330 where: short stacking energy: -187.053 Base-Backbone interact. energy: -3.470 local terms energy: -196.637584 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -698.691541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.691541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.491541 (E_RNA) where: Base-Base interactions energy: -363.467 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.202 local terms energy: -201.822732 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -33.326 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: 465 Temperature: 0.900000 Total energy: -1071.320193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.320193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.120193 (E_RNA) where: Base-Base interactions energy: -633.936 where: short stacking energy: -288.126 Base-Backbone interact. energy: 1.003 local terms energy: -296.187662 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -62.460 flat angles P-C4'-P energy: -47.352 tors. eta vs tors. theta energy: -83.860 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1052.130517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.130517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.730517 (E_RNA) where: Base-Base interactions energy: -612.697 where: short stacking energy: -276.293 Base-Backbone interact. energy: -0.738 local terms energy: -298.295349 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -63.237 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -48.900 tors. eta vs tors. theta energy: -80.022 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1016.875984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.875984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.475984 (E_RNA) where: Base-Base interactions energy: -590.319 where: short stacking energy: -250.043 Base-Backbone interact. energy: -1.141 local terms energy: -285.016523 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -54.811 flat angles C4'-P-C4' energy: -67.888 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -73.420 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1012.057333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.057333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.657333 (E_RNA) where: Base-Base interactions energy: -579.572 where: short stacking energy: -262.865 Base-Backbone interact. energy: 0.049 local terms energy: -292.133619 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -87.013 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -989.272803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.272803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.072803 (E_RNA) where: Base-Base interactions energy: -565.885 where: short stacking energy: -242.331 Base-Backbone interact. energy: 1.730 local terms energy: -282.917851 where: bonds (distance) C4'-P energy: -56.352 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -44.887 tors. eta vs tors. theta energy: -72.352 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -901.497020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.497020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.497020 (E_RNA) where: Base-Base interactions energy: -525.929 where: short stacking energy: -221.022 Base-Backbone interact. energy: -0.900 local terms energy: -239.668493 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -65.022 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -864.738250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.738250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.738250 (E_RNA) where: Base-Base interactions energy: -493.538 where: short stacking energy: -190.925 Base-Backbone interact. energy: 1.026 local terms energy: -228.225846 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -61.683 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -779.937023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.937023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.137023 (E_RNA) where: Base-Base interactions energy: -422.364 where: short stacking energy: -173.972 Base-Backbone interact. energy: -1.301 local terms energy: -219.471936 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -35.962 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: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -836.624655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.624655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.424655 (E_RNA) where: Base-Base interactions energy: -479.950 where: short stacking energy: -197.483 Base-Backbone interact. energy: -1.396 local terms energy: -213.077878 where: bonds (distance) C4'-P energy: -53.428 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -703.309148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.309148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.509148 (E_RNA) where: Base-Base interactions energy: -359.650 where: short stacking energy: -140.985 Base-Backbone interact. energy: 0.262 local terms energy: -207.121073 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -32.908 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: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1049.654620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.654620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.254620 (E_RNA) where: Base-Base interactions energy: -621.679 where: short stacking energy: -270.010 Base-Backbone interact. energy: -0.370 local terms energy: -287.205391 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -57.055 flat angles P-C4'-P energy: -43.950 tors. eta vs tors. theta energy: -84.087 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1043.342062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.342062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.142062 (E_RNA) where: Base-Base interactions energy: -608.292 where: short stacking energy: -273.222 Base-Backbone interact. energy: -0.994 local terms energy: -291.856087 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -59.376 flat angles C4'-P-C4' energy: -66.392 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -84.393 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1036.936831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.936831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.736831 (E_RNA) where: Base-Base interactions energy: -596.001 where: short stacking energy: -272.954 Base-Backbone interact. energy: -0.364 local terms energy: -298.372311 where: bonds (distance) C4'-P energy: -63.011 bonds (distance) P-C4' energy: -55.551 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -79.418 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -978.100476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.100476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.100476 (E_RNA) where: Base-Base interactions energy: -543.421 where: short stacking energy: -222.492 Base-Backbone interact. energy: -0.515 local terms energy: -290.164284 where: bonds (distance) C4'-P energy: -59.078 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -64.981 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -77.676 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -953.184299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.184299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.184299 (E_RNA) where: Base-Base interactions energy: -550.242 where: short stacking energy: -241.820 Base-Backbone interact. energy: -3.218 local terms energy: -255.723940 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -77.176 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -882.637790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.637790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.437790 (E_RNA) where: Base-Base interactions energy: -488.371 where: short stacking energy: -214.977 Base-Backbone interact. energy: 0.557 local terms energy: -252.622985 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -60.485 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -835.644466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.644466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.244466 (E_RNA) where: Base-Base interactions energy: -475.628 where: short stacking energy: -182.110 Base-Backbone interact. energy: -0.986 local terms energy: -218.629921 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -823.232081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.232081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.232081 (E_RNA) where: Base-Base interactions energy: -442.696 where: short stacking energy: -179.127 Base-Backbone interact. energy: -0.636 local terms energy: -235.899468 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -860.465524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.465524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.265524 (E_RNA) where: Base-Base interactions energy: -478.323 where: short stacking energy: -201.619 Base-Backbone interact. energy: -0.500 local terms energy: -239.442903 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -62.622 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -53.108 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -708.832712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.832712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.832712 (E_RNA) where: Base-Base interactions energy: -381.612 where: short stacking energy: -160.029 Base-Backbone interact. energy: -1.545 local terms energy: -190.676041 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -34.732 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: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1049.107253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.107253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.107253 (E_RNA) where: Base-Base interactions energy: -607.597 where: short stacking energy: -280.872 Base-Backbone interact. energy: -1.180 local terms energy: -296.329670 where: bonds (distance) C4'-P energy: -53.461 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -87.825 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1053.458815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.458815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.458815 (E_RNA) where: Base-Base interactions energy: -614.804 where: short stacking energy: -278.695 Base-Backbone interact. energy: -0.651 local terms energy: -294.003568 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -57.769 flat angles C4'-P-C4' energy: -60.702 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -84.030 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1023.878923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.878923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.878923 (E_RNA) where: Base-Base interactions energy: -580.049 where: short stacking energy: -251.283 Base-Backbone interact. energy: 0.544 local terms energy: -300.374349 where: bonds (distance) C4'-P energy: -58.100 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -60.938 flat angles P-C4'-P energy: -46.887 tors. eta vs tors. theta energy: -82.612 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -968.033077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.033077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.633077 (E_RNA) where: Base-Base interactions energy: -534.053 where: short stacking energy: -214.259 Base-Backbone interact. energy: -1.360 local terms energy: -292.220138 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -61.376 flat angles C4'-P-C4' energy: -61.879 flat angles P-C4'-P energy: -49.097 tors. eta vs tors. theta energy: -63.581 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -959.525651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.525651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.925651 (E_RNA) where: Base-Base interactions energy: -556.216 where: short stacking energy: -245.951 Base-Backbone interact. energy: 0.702 local terms energy: -265.412334 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -866.426121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.426121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.026121 (E_RNA) where: Base-Base interactions energy: -479.264 where: short stacking energy: -210.125 Base-Backbone interact. energy: -0.258 local terms energy: -246.504163 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -57.909 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -844.244773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.244773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.444773 (E_RNA) where: Base-Base interactions energy: -484.842 where: short stacking energy: -196.595 Base-Backbone interact. energy: 0.485 local terms energy: -223.087860 where: bonds (distance) C4'-P energy: -58.387 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -59.301 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -49.129 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: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -840.588281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.588281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.588281 (E_RNA) where: Base-Base interactions energy: -455.685 where: short stacking energy: -192.195 Base-Backbone interact. energy: -0.484 local terms energy: -240.419018 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -812.503935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.503935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.503935 (E_RNA) where: Base-Base interactions energy: -457.043 where: short stacking energy: -193.473 Base-Backbone interact. energy: -0.491 local terms energy: -219.970062 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -55.504 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: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -708.582506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.582506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.982506 (E_RNA) where: Base-Base interactions energy: -382.066 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.779 local terms energy: -196.137580 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1068.139464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.139464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.139464 (E_RNA) where: Base-Base interactions energy: -619.666 where: short stacking energy: -270.861 Base-Backbone interact. energy: -0.208 local terms energy: -304.265620 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -89.244 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1044.039152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.039152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.039152 (E_RNA) where: Base-Base interactions energy: -619.867 where: short stacking energy: -270.716 Base-Backbone interact. energy: -0.242 local terms energy: -279.929825 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -59.320 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -74.554 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1035.854219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.854219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.854219 (E_RNA) where: Base-Base interactions energy: -603.147 where: short stacking energy: -261.760 Base-Backbone interact. energy: -1.186 local terms energy: -287.521218 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -62.371 flat angles P-C4'-P energy: -43.616 tors. eta vs tors. theta energy: -86.794 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -967.548205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.548205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.548205 (E_RNA) where: Base-Base interactions energy: -554.336 where: short stacking energy: -247.036 Base-Backbone interact. energy: -1.938 local terms energy: -267.274099 where: bonds (distance) C4'-P energy: -52.364 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -72.514 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -952.452717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.452717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.252717 (E_RNA) where: Base-Base interactions energy: -553.101 where: short stacking energy: -238.263 Base-Backbone interact. energy: 0.429 local terms energy: -257.580091 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -61.187 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -904.823804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.823804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.423804 (E_RNA) where: Base-Base interactions energy: -496.796 where: short stacking energy: -222.976 Base-Backbone interact. energy: -0.854 local terms energy: -266.773192 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -58.324 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -878.924473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.924473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.524473 (E_RNA) where: Base-Base interactions energy: -501.223 where: short stacking energy: -220.019 Base-Backbone interact. energy: 0.204 local terms energy: -237.505911 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -71.167 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -842.273889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.273889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.873889 (E_RNA) where: Base-Base interactions energy: -467.929 where: short stacking energy: -198.167 Base-Backbone interact. energy: -1.327 local terms energy: -232.617061 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -66.044 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -815.213762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.213762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.813762 (E_RNA) where: Base-Base interactions energy: -438.043 where: short stacking energy: -196.973 Base-Backbone interact. energy: -1.170 local terms energy: -235.601037 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -56.854 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -55.368 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -701.468423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.468423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.668423 (E_RNA) where: Base-Base interactions energy: -381.387 where: short stacking energy: -170.191 Base-Backbone interact. energy: 1.376 local terms energy: -193.656615 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -48.984 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: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1060.107769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.107769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.907769 (E_RNA) where: Base-Base interactions energy: -598.430 where: short stacking energy: -271.530 Base-Backbone interact. energy: -1.446 local terms energy: -318.031943 where: bonds (distance) C4'-P energy: -61.838 bonds (distance) P-C4' energy: -66.575 flat angles C4'-P-C4' energy: -59.513 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -87.475 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1059.452328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.452328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.252328 (E_RNA) where: Base-Base interactions energy: -614.153 where: short stacking energy: -266.669 Base-Backbone interact. energy: -1.614 local terms energy: -301.485285 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -58.663 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -42.677 tors. eta vs tors. theta energy: -82.425 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1021.490176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.490176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.290176 (E_RNA) where: Base-Base interactions energy: -578.704 where: short stacking energy: -260.135 Base-Backbone interact. energy: -0.109 local terms energy: -300.477520 where: bonds (distance) C4'-P energy: -54.258 bonds (distance) P-C4' energy: -60.652 flat angles C4'-P-C4' energy: -67.438 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -77.040 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -968.351832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.351832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.151832 (E_RNA) where: Base-Base interactions energy: -539.531 where: short stacking energy: -250.893 Base-Backbone interact. energy: -0.861 local terms energy: -285.760183 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -56.121 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -83.980 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -934.290701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.290701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.890701 (E_RNA) where: Base-Base interactions energy: -533.622 where: short stacking energy: -233.109 Base-Backbone interact. energy: -0.377 local terms energy: -259.892121 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -76.320 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -896.234173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.234173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.834173 (E_RNA) where: Base-Base interactions energy: -502.843 where: short stacking energy: -221.399 Base-Backbone interact. energy: -0.222 local terms energy: -252.768248 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -61.632 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -849.043211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.043211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.643211 (E_RNA) where: Base-Base interactions energy: -478.295 where: short stacking energy: -193.335 Base-Backbone interact. energy: 1.831 local terms energy: -232.179975 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -60.476 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -846.419010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.419010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.619010 (E_RNA) where: Base-Base interactions energy: -452.364 where: short stacking energy: -190.700 Base-Backbone interact. energy: -2.755 local terms energy: -254.500010 where: bonds (distance) C4'-P energy: -53.359 bonds (distance) P-C4' energy: -59.027 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -53.468 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: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -772.163517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.163517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.963517 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -165.996 Base-Backbone interact. energy: 1.042 local terms energy: -212.409066 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -694.002146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.002146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.002146 (E_RNA) where: Base-Base interactions energy: -352.102 where: short stacking energy: -140.536 Base-Backbone interact. energy: -0.790 local terms energy: -215.110178 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1066.207006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.207006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.207006 (E_RNA) where: Base-Base interactions energy: -615.459 where: short stacking energy: -268.725 Base-Backbone interact. energy: -0.131 local terms energy: -306.617027 where: bonds (distance) C4'-P energy: -58.703 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -49.963 tors. eta vs tors. theta energy: -86.104 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1038.219398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.219398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.219398 (E_RNA) where: Base-Base interactions energy: -599.508 where: short stacking energy: -265.598 Base-Backbone interact. energy: -1.270 local terms energy: -293.442264 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -59.899 flat angles P-C4'-P energy: -48.703 tors. eta vs tors. theta energy: -75.048 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1008.746226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.746226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.746226 (E_RNA) where: Base-Base interactions energy: -579.480 where: short stacking energy: -244.068 Base-Backbone interact. energy: 0.836 local terms energy: -286.102690 where: bonds (distance) C4'-P energy: -59.995 bonds (distance) P-C4' energy: -60.360 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -69.358 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -952.136178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.136178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.936178 (E_RNA) where: Base-Base interactions energy: -520.143 where: short stacking energy: -218.361 Base-Backbone interact. energy: -0.212 local terms energy: -289.580624 where: bonds (distance) C4'-P energy: -59.243 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -67.508 flat angles P-C4'-P energy: -44.846 tors. eta vs tors. theta energy: -66.453 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -945.064969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.064969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.664969 (E_RNA) where: Base-Base interactions energy: -523.390 where: short stacking energy: -238.832 Base-Backbone interact. energy: -1.175 local terms energy: -280.100211 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -63.941 flat angles P-C4'-P energy: -45.765 tors. eta vs tors. theta energy: -71.685 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -922.686169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.686169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.486169 (E_RNA) where: Base-Base interactions energy: -536.957 where: short stacking energy: -217.248 Base-Backbone interact. energy: -1.431 local terms energy: -242.097955 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -843.681856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.681856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.081856 (E_RNA) where: Base-Base interactions energy: -458.889 where: short stacking energy: -194.662 Base-Backbone interact. energy: 1.773 local terms energy: -247.966153 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -62.445 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -54.637 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -791.413334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.413334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.813334 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -180.829 Base-Backbone interact. energy: -0.116 local terms energy: -215.362001 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -807.766585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.766585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.566585 (E_RNA) where: Base-Base interactions energy: -433.609 where: short stacking energy: -177.234 Base-Backbone interact. energy: -0.560 local terms energy: -231.397583 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -698.363386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.363386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.563386 (E_RNA) where: Base-Base interactions energy: -385.906 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.975 local terms energy: -183.682743 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -26.041 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: 471 Temperature: 0.900000 Total energy: -1072.861663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.861663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.661663 (E_RNA) where: Base-Base interactions energy: -626.572 where: short stacking energy: -276.167 Base-Backbone interact. energy: -0.406 local terms energy: -303.683588 where: bonds (distance) C4'-P energy: -60.350 bonds (distance) P-C4' energy: -58.649 flat angles C4'-P-C4' energy: -64.659 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -82.194 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1045.436764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.436764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.836764 (E_RNA) where: Base-Base interactions energy: -607.655 where: short stacking energy: -258.854 Base-Backbone interact. energy: -0.768 local terms energy: -298.413052 where: bonds (distance) C4'-P energy: -56.019 bonds (distance) P-C4' energy: -55.414 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -50.325 tors. eta vs tors. theta energy: -75.606 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1003.789638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.789638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.789638 (E_RNA) where: Base-Base interactions energy: -587.940 where: short stacking energy: -253.389 Base-Backbone interact. energy: -0.560 local terms energy: -271.289536 where: bonds (distance) C4'-P energy: -54.901 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -72.103 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1005.903697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.903697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.903697 (E_RNA) where: Base-Base interactions energy: -577.194 where: short stacking energy: -263.033 Base-Backbone interact. energy: 0.848 local terms energy: -285.557722 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -43.059 tors. eta vs tors. theta energy: -83.721 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -924.140475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.140475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.740475 (E_RNA) where: Base-Base interactions energy: -519.447 where: short stacking energy: -219.112 Base-Backbone interact. energy: -1.384 local terms energy: -262.909156 where: bonds (distance) C4'-P energy: -55.527 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -64.044 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -906.514026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.514026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.114026 (E_RNA) where: Base-Base interactions energy: -518.566 where: short stacking energy: -216.228 Base-Backbone interact. energy: -0.255 local terms energy: -247.292529 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -46.682 tors. eta vs tors. theta energy: -54.634 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -824.709784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.709784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.109784 (E_RNA) where: Base-Base interactions energy: -450.690 where: short stacking energy: -181.825 Base-Backbone interact. energy: -1.247 local terms energy: -234.172641 where: bonds (distance) C4'-P energy: -53.494 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -60.887 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -784.702214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.702214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.302214 (E_RNA) where: Base-Base interactions energy: -431.516 where: short stacking energy: -183.050 Base-Backbone interact. energy: 0.426 local terms energy: -213.211734 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -791.456360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.456360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.656360 (E_RNA) where: Base-Base interactions energy: -421.232 where: short stacking energy: -184.124 Base-Backbone interact. energy: -0.198 local terms energy: -233.226605 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -680.118404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.118404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.918404 (E_RNA) where: Base-Base interactions energy: -357.587 where: short stacking energy: -145.946 Base-Backbone interact. energy: -0.491 local terms energy: -188.839734 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1068.773584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.773584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.573584 (E_RNA) where: Base-Base interactions energy: -633.408 where: short stacking energy: -271.329 Base-Backbone interact. energy: -0.321 local terms energy: -292.844874 where: bonds (distance) C4'-P energy: -60.938 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -66.826 flat angles P-C4'-P energy: -42.788 tors. eta vs tors. theta energy: -70.638 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1057.785556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.785556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.585556 (E_RNA) where: Base-Base interactions energy: -620.012 where: short stacking energy: -271.355 Base-Backbone interact. energy: -0.305 local terms energy: -295.268719 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -62.617 flat angles C4'-P-C4' energy: -60.133 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -81.716 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1020.583192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.583192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.583192 (E_RNA) where: Base-Base interactions energy: -588.860 where: short stacking energy: -258.418 Base-Backbone interact. energy: -1.693 local terms energy: -286.030267 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -83.579 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -978.736844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.736844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.736844 (E_RNA) where: Base-Base interactions energy: -564.769 where: short stacking energy: -227.584 Base-Backbone interact. energy: -3.426 local terms energy: -266.541959 where: bonds (distance) C4'-P energy: -60.815 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -67.738 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -950.322401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.322401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.122401 (E_RNA) where: Base-Base interactions energy: -536.489 where: short stacking energy: -227.228 Base-Backbone interact. energy: -0.770 local terms energy: -270.863026 where: bonds (distance) C4'-P energy: -63.128 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -61.959 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -931.804505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.804505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.004505 (E_RNA) where: Base-Base interactions energy: -542.805 where: short stacking energy: -242.880 Base-Backbone interact. energy: -0.212 local terms energy: -251.987431 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -75.229 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -836.629024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.629024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.429024 (E_RNA) where: Base-Base interactions energy: -452.523 where: short stacking energy: -183.273 Base-Backbone interact. energy: -1.131 local terms energy: -240.774727 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -804.663475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.663475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.663475 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -179.288 Base-Backbone interact. energy: -0.768 local terms energy: -226.973484 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -60.576 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -769.819612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.819612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.619612 (E_RNA) where: Base-Base interactions energy: -413.757 where: short stacking energy: -177.106 Base-Backbone interact. energy: -1.642 local terms energy: -212.220388 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -677.706171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.706171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.106171 (E_RNA) where: Base-Base interactions energy: -374.251 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.491 local terms energy: -173.364390 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1066.931246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.931246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.731246 (E_RNA) where: Base-Base interactions energy: -628.307 where: short stacking energy: -269.305 Base-Backbone interact. energy: -0.656 local terms energy: -295.767952 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -60.446 flat angles P-C4'-P energy: -50.424 tors. eta vs tors. theta energy: -75.290 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1041.392675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.392675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.392675 (E_RNA) where: Base-Base interactions energy: -588.633 where: short stacking energy: -250.006 Base-Backbone interact. energy: -0.191 local terms energy: -308.568599 where: bonds (distance) C4'-P energy: -59.351 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -66.038 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -85.408 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1013.125407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.125407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.725407 (E_RNA) where: Base-Base interactions energy: -587.319 where: short stacking energy: -239.510 Base-Backbone interact. energy: -1.342 local terms energy: -284.064772 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -78.870 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -998.006022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.006022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.006022 (E_RNA) where: Base-Base interactions energy: -581.324 where: short stacking energy: -238.760 Base-Backbone interact. energy: -0.218 local terms energy: -272.463537 where: bonds (distance) C4'-P energy: -53.448 bonds (distance) P-C4' energy: -60.366 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -66.523 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -959.202644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.202644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.202644 (E_RNA) where: Base-Base interactions energy: -540.348 where: short stacking energy: -227.341 Base-Backbone interact. energy: 1.520 local terms energy: -276.374652 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -70.760 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -921.745792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.745792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.145792 (E_RNA) where: Base-Base interactions energy: -531.855 where: short stacking energy: -241.189 Base-Backbone interact. energy: -0.867 local terms energy: -250.423176 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -61.031 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -73.218 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -858.921013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.921013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.521013 (E_RNA) where: Base-Base interactions energy: -472.030 where: short stacking energy: -187.010 Base-Backbone interact. energy: -1.691 local terms energy: -244.800152 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -59.439 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -797.354904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.354904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.754904 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -173.482 Base-Backbone interact. energy: 0.410 local terms energy: -222.182507 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -61.417 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -768.191999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.191999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.391999 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.850 local terms energy: -210.029682 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -43.219 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: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -689.059588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.059588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.659588 (E_RNA) where: Base-Base interactions energy: -342.579 where: short stacking energy: -147.766 Base-Backbone interact. energy: -1.222 local terms energy: -222.858735 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1075.939738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.939738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.939738 (E_RNA) where: Base-Base interactions energy: -637.446 where: short stacking energy: -272.543 Base-Backbone interact. energy: -1.300 local terms energy: -293.193942 where: bonds (distance) C4'-P energy: -55.518 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -64.515 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -76.365 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1013.863585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.863585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.663585 (E_RNA) where: Base-Base interactions energy: -577.550 where: short stacking energy: -257.955 Base-Backbone interact. energy: 0.537 local terms energy: -294.650607 where: bonds (distance) C4'-P energy: -56.350 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -60.896 flat angles P-C4'-P energy: -51.992 tors. eta vs tors. theta energy: -75.142 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1040.333351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.333351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.933351 (E_RNA) where: Base-Base interactions energy: -603.553 where: short stacking energy: -259.018 Base-Backbone interact. energy: -1.447 local terms energy: -294.934042 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -59.589 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -87.286 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -980.583553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.583553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.583553 (E_RNA) where: Base-Base interactions energy: -568.848 where: short stacking energy: -227.783 Base-Backbone interact. energy: -1.274 local terms energy: -266.462336 where: bonds (distance) C4'-P energy: -55.676 bonds (distance) P-C4' energy: -58.773 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -62.563 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -943.886584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.886584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.686584 (E_RNA) where: Base-Base interactions energy: -530.440 where: short stacking energy: -240.294 Base-Backbone interact. energy: 0.104 local terms energy: -271.350605 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -73.641 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -911.908490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.908490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.708490 (E_RNA) where: Base-Base interactions energy: -515.527 where: short stacking energy: -238.846 Base-Backbone interact. energy: 0.021 local terms energy: -254.202769 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -60.610 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -72.894 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -837.501700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.501700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.101700 (E_RNA) where: Base-Base interactions energy: -472.062 where: short stacking energy: -206.341 Base-Backbone interact. energy: 1.966 local terms energy: -227.005267 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -56.674 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -809.275194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.275194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.675194 (E_RNA) where: Base-Base interactions energy: -439.124 where: short stacking energy: -173.624 Base-Backbone interact. energy: -1.086 local terms energy: -230.464951 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -56.926 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -780.067128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.067128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.867128 (E_RNA) where: Base-Base interactions energy: -429.062 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.608 local terms energy: -208.196661 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -674.899332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.899332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.299332 (E_RNA) where: Base-Base interactions energy: -365.494 where: short stacking energy: -135.619 Base-Backbone interact. energy: 0.447 local terms energy: -171.252447 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1071.988566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.988566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.788566 (E_RNA) where: Base-Base interactions energy: -624.161 where: short stacking energy: -284.681 Base-Backbone interact. energy: -0.252 local terms energy: -305.375067 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -64.885 flat angles P-C4'-P energy: -46.613 tors. eta vs tors. theta energy: -85.821 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1060.579166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.579166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.179166 (E_RNA) where: Base-Base interactions energy: -625.202 where: short stacking energy: -264.900 Base-Backbone interact. energy: 0.868 local terms energy: -295.844510 where: bonds (distance) C4'-P energy: -58.062 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -61.865 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -89.269 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1025.206231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.206231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.006231 (E_RNA) where: Base-Base interactions energy: -595.527 where: short stacking energy: -266.187 Base-Backbone interact. energy: -0.604 local terms energy: -286.874862 where: bonds (distance) C4'-P energy: -53.829 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -62.846 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -87.917 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -982.579494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.579494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.579494 (E_RNA) where: Base-Base interactions energy: -567.633 where: short stacking energy: -243.162 Base-Backbone interact. energy: -1.088 local terms energy: -269.858895 where: bonds (distance) C4'-P energy: -52.608 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -74.990 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -965.530050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.530050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.530050 (E_RNA) where: Base-Base interactions energy: -552.430 where: short stacking energy: -235.493 Base-Backbone interact. energy: -0.035 local terms energy: -269.064526 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -60.965 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -76.755 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -994.210339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.210339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.210339 (E_RNA) where: Base-Base interactions energy: -565.043 where: short stacking energy: -263.956 Base-Backbone interact. energy: 1.931 local terms energy: -287.097984 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -64.133 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -87.266 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -879.090002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.090002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.690002 (E_RNA) where: Base-Base interactions energy: -486.653 where: short stacking energy: -205.889 Base-Backbone interact. energy: -0.595 local terms energy: -251.441884 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -66.955 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -857.510539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.510539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.510539 (E_RNA) where: Base-Base interactions energy: -469.091 where: short stacking energy: -186.352 Base-Backbone interact. energy: -1.072 local terms energy: -243.347866 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -790.105817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.105817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.305817 (E_RNA) where: Base-Base interactions energy: -428.576 where: short stacking energy: -175.055 Base-Backbone interact. energy: -1.304 local terms energy: -223.425766 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -38.881 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: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -695.145736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.145736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.745736 (E_RNA) where: Base-Base interactions energy: -374.592 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.770 local terms energy: -188.383216 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1105.219806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.219806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.219806 (E_RNA) where: Base-Base interactions energy: -665.068 where: short stacking energy: -284.221 Base-Backbone interact. energy: 0.842 local terms energy: -296.993613 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -92.310 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1060.611276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.611276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.411276 (E_RNA) where: Base-Base interactions energy: -622.876 where: short stacking energy: -287.470 Base-Backbone interact. energy: 1.033 local terms energy: -296.568974 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -59.466 flat angles C4'-P-C4' energy: -64.170 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -78.451 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1028.267248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.267248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.867248 (E_RNA) where: Base-Base interactions energy: -601.377 where: short stacking energy: -262.688 Base-Backbone interact. energy: -0.170 local terms energy: -286.319687 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -85.789 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -996.644602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.644602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.644602 (E_RNA) where: Base-Base interactions energy: -558.301 where: short stacking energy: -243.042 Base-Backbone interact. energy: -0.271 local terms energy: -294.071893 where: bonds (distance) C4'-P energy: -63.128 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -61.533 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -75.259 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -989.256597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.256597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.856597 (E_RNA) where: Base-Base interactions energy: -578.529 where: short stacking energy: -247.233 Base-Backbone interact. energy: -0.175 local terms energy: -270.152640 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -81.976 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -924.716073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.716073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.516073 (E_RNA) where: Base-Base interactions energy: -523.590 where: short stacking energy: -234.649 Base-Backbone interact. energy: -1.012 local terms energy: -257.914358 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -61.313 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -68.191 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -885.674837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.674837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.074837 (E_RNA) where: Base-Base interactions energy: -494.144 where: short stacking energy: -210.658 Base-Backbone interact. energy: -1.188 local terms energy: -251.742317 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -61.916 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -819.287684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.287684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.687684 (E_RNA) where: Base-Base interactions energy: -461.291 where: short stacking energy: -192.744 Base-Backbone interact. energy: -1.052 local terms energy: -218.344166 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -784.059528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.059528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.659528 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -164.740 Base-Backbone interact. energy: -1.213 local terms energy: -229.516327 where: bonds (distance) C4'-P energy: -55.831 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -701.693450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.693450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.493450 (E_RNA) where: Base-Base interactions energy: -378.859 where: short stacking energy: -142.246 Base-Backbone interact. energy: -1.598 local terms energy: -179.036298 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1115.819812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.819812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.819812 (E_RNA) where: Base-Base interactions energy: -673.253 where: short stacking energy: -286.147 Base-Backbone interact. energy: -1.762 local terms energy: -296.804389 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -57.396 flat angles C4'-P-C4' energy: -63.544 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -84.868 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1061.036659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.036659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.036659 (E_RNA) where: Base-Base interactions energy: -625.925 where: short stacking energy: -278.415 Base-Backbone interact. energy: -0.191 local terms energy: -290.921044 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -56.308 flat angles C4'-P-C4' energy: -63.422 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -81.963 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1041.643108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.643108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.243108 (E_RNA) where: Base-Base interactions energy: -600.182 where: short stacking energy: -272.589 Base-Backbone interact. energy: -0.331 local terms energy: -300.730282 where: bonds (distance) C4'-P energy: -55.558 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -63.451 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -89.801 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1010.661283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.661283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.061283 (E_RNA) where: Base-Base interactions energy: -566.489 where: short stacking energy: -262.305 Base-Backbone interact. energy: 0.300 local terms energy: -305.872276 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -63.568 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -91.231 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -969.076332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.076332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.876332 (E_RNA) where: Base-Base interactions energy: -554.639 where: short stacking energy: -243.647 Base-Backbone interact. energy: -0.442 local terms energy: -271.794718 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -59.126 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -73.911 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -926.012564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.012564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.812564 (E_RNA) where: Base-Base interactions energy: -526.170 where: short stacking energy: -233.689 Base-Backbone interact. energy: -0.285 local terms energy: -257.357450 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -73.030 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -887.150000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.150000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.550000 (E_RNA) where: Base-Base interactions energy: -483.576 where: short stacking energy: -209.334 Base-Backbone interact. energy: -0.509 local terms energy: -264.465458 where: bonds (distance) C4'-P energy: -57.642 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -59.954 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -784.169631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.169631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.969631 (E_RNA) where: Base-Base interactions energy: -420.160 where: short stacking energy: -187.491 Base-Backbone interact. energy: 0.344 local terms energy: -222.154094 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -806.340989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.340989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.740989 (E_RNA) where: Base-Base interactions energy: -434.165 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.922 local terms energy: -232.654447 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -740.300804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.300804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.100804 (E_RNA) where: Base-Base interactions energy: -397.914 where: short stacking energy: -148.420 Base-Backbone interact. energy: -1.073 local terms energy: -199.113647 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1112.815544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.815544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.815544 (E_RNA) where: Base-Base interactions energy: -673.892 where: short stacking energy: -269.622 Base-Backbone interact. energy: -1.128 local terms energy: -293.795993 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -61.198 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -80.650 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1045.320949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.320949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.320949 (E_RNA) where: Base-Base interactions energy: -610.844 where: short stacking energy: -268.639 Base-Backbone interact. energy: 0.558 local terms energy: -291.034997 where: bonds (distance) C4'-P energy: -58.836 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -61.794 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -78.071 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1036.233288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.233288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.633288 (E_RNA) where: Base-Base interactions energy: -591.097 where: short stacking energy: -260.463 Base-Backbone interact. energy: -0.308 local terms energy: -306.227968 where: bonds (distance) C4'-P energy: -59.459 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -63.736 flat angles P-C4'-P energy: -48.185 tors. eta vs tors. theta energy: -83.002 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1000.094548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.094548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.294548 (E_RNA) where: Base-Base interactions energy: -565.794 where: short stacking energy: -261.165 Base-Backbone interact. energy: -0.098 local terms energy: -297.402407 where: bonds (distance) C4'-P energy: -60.014 bonds (distance) P-C4' energy: -59.339 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -79.882 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -937.487535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.487535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.687535 (E_RNA) where: Base-Base interactions energy: -530.396 where: short stacking energy: -230.136 Base-Backbone interact. energy: -0.412 local terms energy: -269.879397 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -62.119 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -69.758 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: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -905.315449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.315449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.915449 (E_RNA) where: Base-Base interactions energy: -494.378 where: short stacking energy: -225.903 Base-Backbone interact. energy: 2.086 local terms energy: -272.622894 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -62.105 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -73.666 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -859.792813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.792813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.592813 (E_RNA) where: Base-Base interactions energy: -466.701 where: short stacking energy: -200.724 Base-Backbone interact. energy: 0.606 local terms energy: -251.497534 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -53.845 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -784.483666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.483666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.083666 (E_RNA) where: Base-Base interactions energy: -422.362 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.094 local terms energy: -221.627265 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -818.058329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.058329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.058329 (E_RNA) where: Base-Base interactions energy: -448.822 where: short stacking energy: -180.579 Base-Backbone interact. energy: 2.442 local terms energy: -227.678093 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -56.058 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -737.393542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.393542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.993542 (E_RNA) where: Base-Base interactions energy: -394.169 where: short stacking energy: -158.738 Base-Backbone interact. energy: 0.575 local terms energy: -203.400135 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1132.042259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.042259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.042259 (E_RNA) where: Base-Base interactions energy: -668.943 where: short stacking energy: -279.520 Base-Backbone interact. energy: -0.784 local terms energy: -318.314832 where: bonds (distance) C4'-P energy: -64.238 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -67.874 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -89.196 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1044.227012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.227012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.227012 (E_RNA) where: Base-Base interactions energy: -616.349 where: short stacking energy: -262.035 Base-Backbone interact. energy: -0.291 local terms energy: -283.587341 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -78.269 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1028.465747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.465747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.065747 (E_RNA) where: Base-Base interactions energy: -601.640 where: short stacking energy: -265.316 Base-Backbone interact. energy: -1.183 local terms energy: -285.242427 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -61.034 flat angles C4'-P-C4' energy: -60.252 flat angles P-C4'-P energy: -44.462 tors. eta vs tors. theta energy: -80.742 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1015.537516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.537516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.137516 (E_RNA) where: Base-Base interactions energy: -596.631 where: short stacking energy: -259.366 Base-Backbone interact. energy: 2.331 local terms energy: -280.838415 where: bonds (distance) C4'-P energy: -57.138 bonds (distance) P-C4' energy: -56.743 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -80.584 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -895.743874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.743874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.343874 (E_RNA) where: Base-Base interactions energy: -500.760 where: short stacking energy: -208.653 Base-Backbone interact. energy: -0.848 local terms energy: -253.736386 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -64.645 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -927.813341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.813341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.813341 (E_RNA) where: Base-Base interactions energy: -518.624 where: short stacking energy: -238.303 Base-Backbone interact. energy: -0.135 local terms energy: -265.054425 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -81.013 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -840.180762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.180762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.380762 (E_RNA) where: Base-Base interactions energy: -455.033 where: short stacking energy: -185.277 Base-Backbone interact. energy: -0.199 local terms energy: -248.148833 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -58.303 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -57.731 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: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -861.921167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.921167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.921167 (E_RNA) where: Base-Base interactions energy: -473.777 where: short stacking energy: -200.607 Base-Backbone interact. energy: -0.747 local terms energy: -243.396788 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -65.436 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -797.663181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.663181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.663181 (E_RNA) where: Base-Base interactions energy: -427.824 where: short stacking energy: -179.881 Base-Backbone interact. energy: -0.933 local terms energy: -224.905508 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -743.398814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.398814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.798814 (E_RNA) where: Base-Base interactions energy: -401.597 where: short stacking energy: -155.248 Base-Backbone interact. energy: 0.844 local terms energy: -204.046036 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1113.183232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.183232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.983232 (E_RNA) where: Base-Base interactions energy: -664.091 where: short stacking energy: -261.720 Base-Backbone interact. energy: -1.741 local terms energy: -305.151336 where: bonds (distance) C4'-P energy: -53.453 bonds (distance) P-C4' energy: -62.022 flat angles C4'-P-C4' energy: -61.773 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -85.945 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1055.690485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.690485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.690485 (E_RNA) where: Base-Base interactions energy: -627.242 where: short stacking energy: -261.633 Base-Backbone interact. energy: -0.872 local terms energy: -283.576732 where: bonds (distance) C4'-P energy: -56.871 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -73.874 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1005.192307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.192307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.992307 (E_RNA) where: Base-Base interactions energy: -575.207 where: short stacking energy: -240.360 Base-Backbone interact. energy: 0.507 local terms energy: -288.292099 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -61.033 flat angles C4'-P-C4' energy: -64.203 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -76.047 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -985.925666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.925666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.325666 (E_RNA) where: Base-Base interactions energy: -557.650 where: short stacking energy: -255.823 Base-Backbone interact. energy: -0.528 local terms energy: -289.147386 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -62.643 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -82.957 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -944.169327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.169327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.169327 (E_RNA) where: Base-Base interactions energy: -511.540 where: short stacking energy: -235.734 Base-Backbone interact. energy: -0.384 local terms energy: -288.245629 where: bonds (distance) C4'-P energy: -56.433 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -61.262 flat angles P-C4'-P energy: -43.685 tors. eta vs tors. theta energy: -75.809 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -899.468904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.468904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.468904 (E_RNA) where: Base-Base interactions energy: -496.060 where: short stacking energy: -209.835 Base-Backbone interact. energy: -0.739 local terms energy: -258.670307 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -59.009 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -70.900 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -872.536623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.536623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.736623 (E_RNA) where: Base-Base interactions energy: -497.792 where: short stacking energy: -212.926 Base-Backbone interact. energy: -0.410 local terms energy: -237.534241 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -55.630 Dist. restrs. and SS energy: -136.800 (S_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: 480 Temperature: 1.250000 Total energy: -858.117959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.117959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.917959 (E_RNA) where: Base-Base interactions energy: -496.238 where: short stacking energy: -202.162 Base-Backbone interact. energy: -1.190 local terms energy: -218.489495 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -60.341 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -789.942761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.942761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.342761 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -182.834 Base-Backbone interact. energy: -0.667 local terms energy: -215.880630 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -730.270215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.270215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.670214 (E_RNA) where: Base-Base interactions energy: -401.064 where: short stacking energy: -172.771 Base-Backbone interact. energy: -0.889 local terms energy: -189.717554 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1095.666906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.666906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.466906 (E_RNA) where: Base-Base interactions energy: -660.113 where: short stacking energy: -276.598 Base-Backbone interact. energy: -0.619 local terms energy: -292.734908 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -58.943 flat angles C4'-P-C4' energy: -64.945 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -87.975 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1045.201379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.201379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.201379 (E_RNA) where: Base-Base interactions energy: -607.225 where: short stacking energy: -268.393 Base-Backbone interact. energy: 2.382 local terms energy: -296.359152 where: bonds (distance) C4'-P energy: -56.536 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -66.511 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -79.591 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1002.073375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.073375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.873375 (E_RNA) where: Base-Base interactions energy: -581.718 where: short stacking energy: -253.725 Base-Backbone interact. energy: -0.649 local terms energy: -277.506126 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -65.343 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -70.732 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1013.075506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.075506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.075506 (E_RNA) where: Base-Base interactions energy: -595.377 where: short stacking energy: -253.607 Base-Backbone interact. energy: 2.311 local terms energy: -276.008799 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -59.752 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -76.961 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -944.057467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.057467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.857467 (E_RNA) where: Base-Base interactions energy: -540.362 where: short stacking energy: -237.004 Base-Backbone interact. energy: 2.185 local terms energy: -263.680066 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -70.917 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -895.097538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.097538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.897538 (E_RNA) where: Base-Base interactions energy: -507.689 where: short stacking energy: -201.870 Base-Backbone interact. energy: 0.402 local terms energy: -245.610439 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -878.449242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.449242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.249242 (E_RNA) where: Base-Base interactions energy: -505.875 where: short stacking energy: -203.764 Base-Backbone interact. energy: 3.225 local terms energy: -233.600121 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -57.481 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -846.071281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.071281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.671281 (E_RNA) where: Base-Base interactions energy: -476.547 where: short stacking energy: -204.672 Base-Backbone interact. energy: -0.355 local terms energy: -228.768707 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -801.945233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.945233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.745233 (E_RNA) where: Base-Base interactions energy: -434.928 where: short stacking energy: -185.529 Base-Backbone interact. energy: -1.024 local terms energy: -223.793188 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -53.562 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -735.251792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.251792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.451792 (E_RNA) where: Base-Base interactions energy: -402.729 where: short stacking energy: -168.415 Base-Backbone interact. energy: 0.312 local terms energy: -196.034180 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -37.170 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: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1118.786987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.786987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.786987 (E_RNA) where: Base-Base interactions energy: -663.176 where: short stacking energy: -264.901 Base-Backbone interact. energy: -1.855 local terms energy: -309.756024 where: bonds (distance) C4'-P energy: -61.251 bonds (distance) P-C4' energy: -64.457 flat angles C4'-P-C4' energy: -58.900 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -82.914 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1028.625404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.625404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.425404 (E_RNA) where: Base-Base interactions energy: -598.389 where: short stacking energy: -264.697 Base-Backbone interact. energy: -0.284 local terms energy: -287.752205 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -86.795 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1014.664980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.664980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.264980 (E_RNA) where: Base-Base interactions energy: -569.406 where: short stacking energy: -243.754 Base-Backbone interact. energy: -0.179 local terms energy: -304.680621 where: bonds (distance) C4'-P energy: -60.856 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -69.011 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -83.458 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -977.509054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.509054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.309054 (E_RNA) where: Base-Base interactions energy: -559.055 where: short stacking energy: -246.068 Base-Backbone interact. energy: -2.367 local terms energy: -273.886957 where: bonds (distance) C4'-P energy: -58.962 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -60.532 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -74.653 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -950.356757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.356757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.756757 (E_RNA) where: Base-Base interactions energy: -539.888 where: short stacking energy: -242.066 Base-Backbone interact. energy: -0.182 local terms energy: -271.685883 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -63.011 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -72.139 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -902.442044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.442044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.042044 (E_RNA) where: Base-Base interactions energy: -512.050 where: short stacking energy: -212.264 Base-Backbone interact. energy: -0.262 local terms energy: -249.729793 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -63.070 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -895.403432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.403432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.403432 (E_RNA) where: Base-Base interactions energy: -492.367 where: short stacking energy: -216.133 Base-Backbone interact. energy: 1.452 local terms energy: -260.488339 where: bonds (distance) C4'-P energy: -60.065 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -63.432 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -821.215414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.215414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.015414 (E_RNA) where: Base-Base interactions energy: -448.124 where: short stacking energy: -187.578 Base-Backbone interact. energy: 2.463 local terms energy: -233.354711 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -784.114190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.114190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.714190 (E_RNA) where: Base-Base interactions energy: -434.599 where: short stacking energy: -172.825 Base-Backbone interact. energy: -0.896 local terms energy: -208.219629 where: bonds (distance) C4'-P energy: -54.894 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -734.593587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.593587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.593587 (E_RNA) where: Base-Base interactions energy: -391.709 where: short stacking energy: -154.335 Base-Backbone interact. energy: -1.622 local terms energy: -206.262337 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -34.999 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: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1112.581050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.581050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.181050 (E_RNA) where: Base-Base interactions energy: -664.975 where: short stacking energy: -270.703 Base-Backbone interact. energy: 0.804 local terms energy: -308.009897 where: bonds (distance) C4'-P energy: -55.183 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -64.884 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -82.570 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1028.340006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.340006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.140006 (E_RNA) where: Base-Base interactions energy: -591.098 where: short stacking energy: -258.437 Base-Backbone interact. energy: -0.178 local terms energy: -294.863641 where: bonds (distance) C4'-P energy: -56.381 bonds (distance) P-C4' energy: -57.669 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -87.441 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1018.013591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.013591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.813591 (E_RNA) where: Base-Base interactions energy: -580.798 where: short stacking energy: -281.776 Base-Backbone interact. energy: -0.316 local terms energy: -294.699707 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -66.906 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -88.164 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -996.179672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.179672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.179672 (E_RNA) where: Base-Base interactions energy: -570.450 where: short stacking energy: -240.900 Base-Backbone interact. energy: -1.562 local terms energy: -280.167975 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -60.868 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -75.572 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -944.498944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.498944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.098944 (E_RNA) where: Base-Base interactions energy: -540.020 where: short stacking energy: -244.311 Base-Backbone interact. energy: -0.745 local terms energy: -263.334174 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -62.047 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -66.716 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -901.118018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.118018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.718018 (E_RNA) where: Base-Base interactions energy: -511.474 where: short stacking energy: -225.622 Base-Backbone interact. energy: 0.065 local terms energy: -249.309254 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -60.905 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -859.047516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.047516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.447516 (E_RNA) where: Base-Base interactions energy: -473.994 where: short stacking energy: -205.360 Base-Backbone interact. energy: 0.712 local terms energy: -247.165169 where: bonds (distance) C4'-P energy: -50.726 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -57.693 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -824.455463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.455463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.055463 (E_RNA) where: Base-Base interactions energy: -457.198 where: short stacking energy: -197.393 Base-Backbone interact. energy: -2.140 local terms energy: -224.717528 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -770.815597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.815597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.215597 (E_RNA) where: Base-Base interactions energy: -430.136 where: short stacking energy: -179.248 Base-Backbone interact. energy: -0.316 local terms energy: -201.764405 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -747.226121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.226121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.026121 (E_RNA) where: Base-Base interactions energy: -410.073 where: short stacking energy: -160.733 Base-Backbone interact. energy: -1.594 local terms energy: -202.359328 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1085.106739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.106739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.106739 (E_RNA) where: Base-Base interactions energy: -640.625 where: short stacking energy: -264.265 Base-Backbone interact. energy: 0.900 local terms energy: -301.382264 where: bonds (distance) C4'-P energy: -60.652 bonds (distance) P-C4' energy: -60.935 flat angles C4'-P-C4' energy: -62.462 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -78.573 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1055.798759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.798759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.798759 (E_RNA) where: Base-Base interactions energy: -613.829 where: short stacking energy: -277.022 Base-Backbone interact. energy: -0.470 local terms energy: -297.499424 where: bonds (distance) C4'-P energy: -58.521 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -63.915 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -88.990 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1050.195542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.195542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.795542 (E_RNA) where: Base-Base interactions energy: -627.520 where: short stacking energy: -268.480 Base-Backbone interact. energy: -0.193 local terms energy: -282.083389 where: bonds (distance) C4'-P energy: -57.856 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -62.543 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -82.044 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -996.174608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.174608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.774608 (E_RNA) where: Base-Base interactions energy: -569.194 where: short stacking energy: -254.269 Base-Backbone interact. energy: -0.197 local terms energy: -286.384367 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -55.708 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -80.070 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -934.658503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.658503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.658503 (E_RNA) where: Base-Base interactions energy: -516.788 where: short stacking energy: -236.268 Base-Backbone interact. energy: 0.659 local terms energy: -274.529628 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -68.668 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -964.151249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.151249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.551249 (E_RNA) where: Base-Base interactions energy: -564.555 where: short stacking energy: -250.446 Base-Backbone interact. energy: 0.093 local terms energy: -261.089755 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -63.412 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -77.252 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -879.594722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.594722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.194722 (E_RNA) where: Base-Base interactions energy: -493.677 where: short stacking energy: -214.635 Base-Backbone interact. energy: 0.792 local terms energy: -246.309546 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -58.348 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -825.273260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.273260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.873260 (E_RNA) where: Base-Base interactions energy: -459.253 where: short stacking energy: -189.785 Base-Backbone interact. energy: 0.848 local terms energy: -226.468936 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -54.734 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -770.861433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.861433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.661433 (E_RNA) where: Base-Base interactions energy: -424.700 where: short stacking energy: -171.226 Base-Backbone interact. energy: 0.057 local terms energy: -204.018419 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -743.955936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.955936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.555936 (E_RNA) where: Base-Base interactions energy: -410.740 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.516 local terms energy: -201.299965 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1093.590951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.590951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.390951 (E_RNA) where: Base-Base interactions energy: -629.614 where: short stacking energy: -280.670 Base-Backbone interact. energy: -1.547 local terms energy: -320.230359 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -68.437 flat angles P-C4'-P energy: -52.134 tors. eta vs tors. theta energy: -85.017 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1052.766521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.766521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.766521 (E_RNA) where: Base-Base interactions energy: -616.425 where: short stacking energy: -293.651 Base-Backbone interact. energy: -0.530 local terms energy: -291.811544 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -65.383 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -84.229 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1041.046617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.046617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.846617 (E_RNA) where: Base-Base interactions energy: -606.280 where: short stacking energy: -256.521 Base-Backbone interact. energy: -0.182 local terms energy: -292.384622 where: bonds (distance) C4'-P energy: -56.359 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -62.469 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -77.854 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -987.926743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.926743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.726743 (E_RNA) where: Base-Base interactions energy: -550.852 where: short stacking energy: -264.769 Base-Backbone interact. energy: -0.269 local terms energy: -294.605730 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -47.089 tors. eta vs tors. theta energy: -82.185 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -956.333132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.333132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.733132 (E_RNA) where: Base-Base interactions energy: -560.731 where: short stacking energy: -240.955 Base-Backbone interact. energy: -0.815 local terms energy: -256.187405 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -74.510 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -946.790214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.790214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.390214 (E_RNA) where: Base-Base interactions energy: -532.971 where: short stacking energy: -223.926 Base-Backbone interact. energy: 0.884 local terms energy: -274.302894 where: bonds (distance) C4'-P energy: -52.772 bonds (distance) P-C4' energy: -64.740 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -67.076 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -858.770357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.770357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.570357 (E_RNA) where: Base-Base interactions energy: -458.966 where: short stacking energy: -192.460 Base-Backbone interact. energy: 0.357 local terms energy: -257.961439 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -62.342 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -60.671 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -787.328720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.328720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.728720 (E_RNA) where: Base-Base interactions energy: -425.578 where: short stacking energy: -163.350 Base-Backbone interact. energy: 0.546 local terms energy: -223.696194 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -835.949757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.949757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.349757 (E_RNA) where: Base-Base interactions energy: -452.120 where: short stacking energy: -190.716 Base-Backbone interact. energy: -0.125 local terms energy: -245.105343 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -773.218036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.218036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.018036 (E_RNA) where: Base-Base interactions energy: -415.163 where: short stacking energy: -177.889 Base-Backbone interact. energy: -2.452 local terms energy: -213.402319 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1101.502038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.502038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.502038 (E_RNA) where: Base-Base interactions energy: -654.139 where: short stacking energy: -275.335 Base-Backbone interact. energy: 0.220 local terms energy: -303.582661 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -64.954 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -86.287 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1059.041265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.041265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.041265 (E_RNA) where: Base-Base interactions energy: -610.844 where: short stacking energy: -274.186 Base-Backbone interact. energy: 0.320 local terms energy: -304.517442 where: bonds (distance) C4'-P energy: -61.221 bonds (distance) P-C4' energy: -55.588 flat angles C4'-P-C4' energy: -63.765 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -83.121 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1045.119030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.119030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.919030 (E_RNA) where: Base-Base interactions energy: -619.019 where: short stacking energy: -274.246 Base-Backbone interact. energy: 0.852 local terms energy: -284.751764 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -60.082 flat angles P-C4'-P energy: -48.128 tors. eta vs tors. theta energy: -84.067 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -986.797666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.797666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.797666 (E_RNA) where: Base-Base interactions energy: -556.228 where: short stacking energy: -257.681 Base-Backbone interact. energy: -0.249 local terms energy: -286.320891 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -62.730 flat angles P-C4'-P energy: -48.448 tors. eta vs tors. theta energy: -77.136 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -946.958834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.958834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.558834 (E_RNA) where: Base-Base interactions energy: -538.072 where: short stacking energy: -221.916 Base-Backbone interact. energy: 1.105 local terms energy: -269.591475 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -62.655 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -66.942 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -923.119608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.119608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.119608 (E_RNA) where: Base-Base interactions energy: -534.042 where: short stacking energy: -222.682 Base-Backbone interact. energy: -1.272 local terms energy: -243.805259 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -60.867 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -859.433746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.433746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.433746 (E_RNA) where: Base-Base interactions energy: -489.193 where: short stacking energy: -194.766 Base-Backbone interact. energy: -1.267 local terms energy: -224.973019 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -54.376 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -797.468704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.468704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.068704 (E_RNA) where: Base-Base interactions energy: -437.852 where: short stacking energy: -181.150 Base-Backbone interact. energy: -1.974 local terms energy: -217.242511 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -815.090387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.090387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.690387 (E_RNA) where: Base-Base interactions energy: -436.610 where: short stacking energy: -179.136 Base-Backbone interact. energy: -3.638 local terms energy: -234.442968 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -754.155604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.155604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.355604 (E_RNA) where: Base-Base interactions energy: -416.058 where: short stacking energy: -160.796 Base-Backbone interact. energy: 2.093 local terms energy: -203.390307 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -31.591 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) out arg RESULTS//1/vhl_xh3-171e9788_01 DONE DONE DONE DONE