SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 8 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b09b03/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b09b03/inputs/seq.fa: 2 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG_ curr_seq: _AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG chainId: B, chainSeq: AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 146 nucleotides chain B contains 117 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: 1325 n_atoms_counter: 1325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 263.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 263.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/Two-chained_RNA-96b09b03/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b09b03/inputs/seq.fa: 2 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG_ curr_seq: _AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG chainId: B, chainSeq: AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 146 nucleotides chain B contains 117 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: 1325 n_atoms_counter: 1325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 263.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 263.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.964 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b09b03/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b09b03/inputs/seq.fa: 2 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG_ curr_seq: _AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG chainId: B, chainSeq: AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 146 nucleotides chain B contains 117 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: 1325 n_atoms_counter: 1325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 263.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 263.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.029 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b09b03/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b09b03/inputs/seq.fa: 2 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG_ curr_seq: _AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG chainId: B, chainSeq: AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 146 nucleotides chain B contains 117 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: 1325 n_atoms_counter: 1325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 263.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 263.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.093 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b09b03/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b09b03/inputs/seq.fa: 2 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG_ curr_seq: _AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG chainId: B, chainSeq: AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 146 nucleotides chain B contains 117 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: 1325 n_atoms_counter: 1325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 263.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 263.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.157 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b09b03/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b09b03/inputs/seq.fa: 2 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG_ curr_seq: _AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG chainId: B, chainSeq: AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 146 nucleotides chain B contains 117 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: 1325 n_atoms_counter: 1325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 263.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 263.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.221 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b09b03/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b09b03/inputs/seq.fa: 2 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG_ curr_seq: _AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG chainId: B, chainSeq: AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 146 nucleotides chain B contains 117 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: 1325 n_atoms_counter: 1325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 263.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 263.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.286 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b09b03/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-96b09b03/inputs/seq.fa: 2 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG_ curr_seq: _AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG chainId: B, chainSeq: AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 146 nucleotides chain B contains 117 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: 1325 n_atoms_counter: 1325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 263.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 263.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -1047.099104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.099104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.099104 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.000 local terms energy: -1023.963709 where: bonds (distance) C4'-P energy: -255.525 bonds (distance) P-C4' energy: -237.083 flat angles C4'-P-C4' energy: -193.101 flat angles P-C4'-P energy: -220.887 tors. eta vs tors. theta energy: -117.368 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: 0.964286 Total energy: -1047.099104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.099104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.099104 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.000 local terms energy: -1023.963709 where: bonds (distance) C4'-P energy: -255.525 bonds (distance) P-C4' energy: -237.083 flat angles C4'-P-C4' energy: -193.101 flat angles P-C4'-P energy: -220.887 tors. eta vs tors. theta energy: -117.368 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: 1.028571 Total energy: -1047.099104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.099104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.099104 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.000 local terms energy: -1023.963709 where: bonds (distance) C4'-P energy: -255.525 bonds (distance) P-C4' energy: -237.083 flat angles C4'-P-C4' energy: -193.101 flat angles P-C4'-P energy: -220.887 tors. eta vs tors. theta energy: -117.368 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: 1.092857 Total energy: -1047.099104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.099104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.099104 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.000 local terms energy: -1023.963709 where: bonds (distance) C4'-P energy: -255.525 bonds (distance) P-C4' energy: -237.083 flat angles C4'-P-C4' energy: -193.101 flat angles P-C4'-P energy: -220.887 tors. eta vs tors. theta energy: -117.368 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: 1.157143 Total energy: -1047.099104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.099104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.099104 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.000 local terms energy: -1023.963709 where: bonds (distance) C4'-P energy: -255.525 bonds (distance) P-C4' energy: -237.083 flat angles C4'-P-C4' energy: -193.101 flat angles P-C4'-P energy: -220.887 tors. eta vs tors. theta energy: -117.368 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: 1.221429 Total energy: -1047.099104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.099104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.099104 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.000 local terms energy: -1023.963709 where: bonds (distance) C4'-P energy: -255.525 bonds (distance) P-C4' energy: -237.083 flat angles C4'-P-C4' energy: -193.101 flat angles P-C4'-P energy: -220.887 tors. eta vs tors. theta energy: -117.368 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: 1.285714 Total energy: -1047.099104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.099104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.099104 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.000 local terms energy: -1023.963709 where: bonds (distance) C4'-P energy: -255.525 bonds (distance) P-C4' energy: -237.083 flat angles C4'-P-C4' energy: -193.101 flat angles P-C4'-P energy: -220.887 tors. eta vs tors. theta energy: -117.368 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: 1.350000 Total energy: -1047.099104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.099104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.099104 (E_RNA) where: Base-Base interactions energy: -23.135 where: short stacking energy: -23.135 Base-Backbone interact. energy: -0.000 local terms energy: -1023.963709 where: bonds (distance) C4'-P energy: -255.525 bonds (distance) P-C4' energy: -237.083 flat angles C4'-P-C4' energy: -193.101 flat angles P-C4'-P energy: -220.887 tors. eta vs tors. theta energy: -117.368 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: -1164.415223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.415223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.415223 (E_RNA) where: Base-Base interactions energy: -435.875 where: short stacking energy: -435.557 Base-Backbone interact. energy: -0.003 local terms energy: -728.536684 where: bonds (distance) C4'-P energy: -160.916 bonds (distance) P-C4' energy: -168.017 flat angles C4'-P-C4' energy: -173.117 flat angles P-C4'-P energy: -106.447 tors. eta vs tors. theta energy: -120.040 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: 0.964286 Total energy: -1166.534771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.534771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.534771 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -436.087 Base-Backbone interact. energy: 0.339 local terms energy: -730.786665 where: bonds (distance) C4'-P energy: -163.084 bonds (distance) P-C4' energy: -168.003 flat angles C4'-P-C4' energy: -162.664 flat angles P-C4'-P energy: -112.460 tors. eta vs tors. theta energy: -124.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: -1064.020899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.020899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.020899 (E_RNA) where: Base-Base interactions energy: -221.580 where: short stacking energy: -221.580 Base-Backbone interact. energy: -0.001 local terms energy: -842.440664 where: bonds (distance) C4'-P energy: -164.254 bonds (distance) P-C4' energy: -158.898 flat angles C4'-P-C4' energy: -193.438 flat angles P-C4'-P energy: -191.139 tors. eta vs tors. theta energy: -134.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: -1050.153360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.153360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.153360 (E_RNA) where: Base-Base interactions energy: -321.904 where: short stacking energy: -321.638 Base-Backbone interact. energy: -0.002 local terms energy: -728.247752 where: bonds (distance) C4'-P energy: -145.548 bonds (distance) P-C4' energy: -145.769 flat angles C4'-P-C4' energy: -167.044 flat angles P-C4'-P energy: -148.023 tors. eta vs tors. theta energy: -121.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: -1047.824877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.824877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.824877 (E_RNA) where: Base-Base interactions energy: -47.597 where: short stacking energy: -47.597 Base-Backbone interact. energy: -0.000 local terms energy: -1000.227426 where: bonds (distance) C4'-P energy: -245.561 bonds (distance) P-C4' energy: -222.453 flat angles C4'-P-C4' energy: -193.782 flat angles P-C4'-P energy: -217.070 tors. eta vs tors. theta energy: -121.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -1054.800410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.800410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.800410 (E_RNA) where: Base-Base interactions energy: -75.954 where: short stacking energy: -75.954 Base-Backbone interact. energy: -0.000 local terms energy: -978.845954 where: bonds (distance) C4'-P energy: -235.513 bonds (distance) P-C4' energy: -209.939 flat angles C4'-P-C4' energy: -193.001 flat angles P-C4'-P energy: -214.661 tors. eta vs tors. theta energy: -125.731 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: 1.285714 Total energy: -1052.042085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.042085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.042085 (E_RNA) where: Base-Base interactions energy: -84.215 where: short stacking energy: -84.215 Base-Backbone interact. energy: -0.000 local terms energy: -967.826735 where: bonds (distance) C4'-P energy: -229.625 bonds (distance) P-C4' energy: -207.141 flat angles C4'-P-C4' energy: -190.752 flat angles P-C4'-P energy: -213.868 tors. eta vs tors. theta energy: -126.440 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: 1.350000 Total energy: -1049.888527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.888527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.888527 (E_RNA) where: Base-Base interactions energy: -55.784 where: short stacking energy: -55.784 Base-Backbone interact. energy: -0.000 local terms energy: -994.104109 where: bonds (distance) C4'-P energy: -242.567 bonds (distance) P-C4' energy: -219.704 flat angles C4'-P-C4' energy: -194.111 flat angles P-C4'-P energy: -216.698 tors. eta vs tors. theta energy: -121.025 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: -1149.910113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.910113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.910113 (E_RNA) where: Base-Base interactions energy: -460.273 where: short stacking energy: -455.101 Base-Backbone interact. energy: 0.421 local terms energy: -690.059004 where: bonds (distance) C4'-P energy: -176.075 bonds (distance) P-C4' energy: -172.360 flat angles C4'-P-C4' energy: -154.388 flat angles P-C4'-P energy: -83.730 tors. eta vs tors. theta energy: -103.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -1051.160828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.160828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.160828 (E_RNA) where: Base-Base interactions energy: -401.342 where: short stacking energy: -398.066 Base-Backbone interact. energy: -0.121 local terms energy: -649.697693 where: bonds (distance) C4'-P energy: -167.017 bonds (distance) P-C4' energy: -159.805 flat angles C4'-P-C4' energy: -154.329 flat angles P-C4'-P energy: -84.381 tors. eta vs tors. theta energy: -84.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -1002.108925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.108925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.108925 (E_RNA) where: Base-Base interactions energy: -372.292 where: short stacking energy: -369.978 Base-Backbone interact. energy: -0.040 local terms energy: -629.776947 where: bonds (distance) C4'-P energy: -162.097 bonds (distance) P-C4' energy: -167.992 flat angles C4'-P-C4' energy: -130.306 flat angles P-C4'-P energy: -72.783 tors. eta vs tors. theta energy: -96.599 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: 5 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -908.349886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.349886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.349886 (E_RNA) where: Base-Base interactions energy: -331.071 where: short stacking energy: -329.170 Base-Backbone interact. energy: -0.050 local terms energy: -577.228747 where: bonds (distance) C4'-P energy: -151.528 bonds (distance) P-C4' energy: -145.092 flat angles C4'-P-C4' energy: -143.415 flat angles P-C4'-P energy: -65.991 tors. eta vs tors. theta energy: -71.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -861.825748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.825748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.825748 (E_RNA) where: Base-Base interactions energy: -307.222 where: short stacking energy: -301.630 Base-Backbone interact. energy: 0.583 local terms energy: -555.187551 where: bonds (distance) C4'-P energy: -155.355 bonds (distance) P-C4' energy: -153.875 flat angles C4'-P-C4' energy: -124.763 flat angles P-C4'-P energy: -63.020 tors. eta vs tors. theta energy: -58.174 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: 3 Temperature: 1.221429 Total energy: -799.879781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.879781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.879781 (E_RNA) where: Base-Base interactions energy: -267.509 where: short stacking energy: -261.860 Base-Backbone interact. energy: 0.324 local terms energy: -532.694879 where: bonds (distance) C4'-P energy: -158.934 bonds (distance) P-C4' energy: -145.927 flat angles C4'-P-C4' energy: -128.744 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -56.965 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: 1.285714 Total energy: -784.120541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.120541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.120541 (E_RNA) where: Base-Base interactions energy: -258.593 where: short stacking energy: -258.072 Base-Backbone interact. energy: 1.596 local terms energy: -527.124159 where: bonds (distance) C4'-P energy: -165.223 bonds (distance) P-C4' energy: -152.008 flat angles C4'-P-C4' energy: -108.313 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -58.216 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: 3 Temperature: 1.350000 Total energy: -676.472938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.472938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.472938 (E_RNA) where: Base-Base interactions energy: -201.064 where: short stacking energy: -200.358 Base-Backbone interact. energy: -0.090 local terms energy: -475.319199 where: bonds (distance) C4'-P energy: -136.826 bonds (distance) P-C4' energy: -139.880 flat angles C4'-P-C4' energy: -121.588 flat angles P-C4'-P energy: -46.249 tors. eta vs tors. theta energy: -30.777 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: 4 Temperature: 0.900000 Total energy: -1176.101311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.101311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.101311 (E_RNA) where: Base-Base interactions energy: -434.965 where: short stacking energy: -430.935 Base-Backbone interact. energy: -0.048 local terms energy: -741.087992 where: bonds (distance) C4'-P energy: -163.252 bonds (distance) P-C4' energy: -179.179 flat angles C4'-P-C4' energy: -169.980 flat angles P-C4'-P energy: -102.237 tors. eta vs tors. theta energy: -126.440 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: 4 Temperature: 0.964286 Total energy: -1116.712756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.712756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.712756 (E_RNA) where: Base-Base interactions energy: -443.956 where: short stacking energy: -443.937 Base-Backbone interact. energy: -0.065 local terms energy: -672.691751 where: bonds (distance) C4'-P energy: -155.832 bonds (distance) P-C4' energy: -161.498 flat angles C4'-P-C4' energy: -160.021 flat angles P-C4'-P energy: -87.260 tors. eta vs tors. theta energy: -108.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -1019.825942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.825942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.825942 (E_RNA) where: Base-Base interactions energy: -366.041 where: short stacking energy: -363.348 Base-Backbone interact. energy: -0.115 local terms energy: -653.670482 where: bonds (distance) C4'-P energy: -156.506 bonds (distance) P-C4' energy: -173.190 flat angles C4'-P-C4' energy: -137.884 flat angles P-C4'-P energy: -85.126 tors. eta vs tors. theta energy: -100.964 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: 5 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -908.698415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.698415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.698415 (E_RNA) where: Base-Base interactions energy: -341.977 where: short stacking energy: -342.077 Base-Backbone interact. energy: -0.042 local terms energy: -566.678712 where: bonds (distance) C4'-P energy: -143.300 bonds (distance) P-C4' energy: -157.213 flat angles C4'-P-C4' energy: -128.990 flat angles P-C4'-P energy: -70.610 tors. eta vs tors. theta energy: -66.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -885.894110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.894110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.894110 (E_RNA) where: Base-Base interactions energy: -337.652 where: short stacking energy: -332.857 Base-Backbone interact. energy: -0.130 local terms energy: -548.112260 where: bonds (distance) C4'-P energy: -136.912 bonds (distance) P-C4' energy: -153.949 flat angles C4'-P-C4' energy: -117.253 flat angles P-C4'-P energy: -73.543 tors. eta vs tors. theta energy: -66.455 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: 4 Temperature: 1.221429 Total energy: -804.462327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.462327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.462327 (E_RNA) where: Base-Base interactions energy: -281.422 where: short stacking energy: -274.938 Base-Backbone interact. energy: -0.209 local terms energy: -522.831848 where: bonds (distance) C4'-P energy: -148.927 bonds (distance) P-C4' energy: -134.014 flat angles C4'-P-C4' energy: -137.040 flat angles P-C4'-P energy: -49.606 tors. eta vs tors. theta energy: -53.244 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: 4 Temperature: 1.285714 Total energy: -749.082433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.082433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.082433 (E_RNA) where: Base-Base interactions energy: -231.464 where: short stacking energy: -227.197 Base-Backbone interact. energy: 0.347 local terms energy: -517.966211 where: bonds (distance) C4'-P energy: -141.023 bonds (distance) P-C4' energy: -149.050 flat angles C4'-P-C4' energy: -122.845 flat angles P-C4'-P energy: -63.231 tors. eta vs tors. theta energy: -41.817 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: 4 Temperature: 1.350000 Total energy: -650.168115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.168115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.168115 (E_RNA) where: Base-Base interactions energy: -222.857 where: short stacking energy: -220.414 Base-Backbone interact. energy: 1.466 local terms energy: -428.777483 where: bonds (distance) C4'-P energy: -119.604 bonds (distance) P-C4' energy: -149.209 flat angles C4'-P-C4' energy: -104.543 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -20.253 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: 5 Temperature: 0.900000 Total energy: -1190.803024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.803024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.803024 (E_RNA) where: Base-Base interactions energy: -446.889 where: short stacking energy: -445.919 Base-Backbone interact. energy: -0.013 local terms energy: -743.900688 where: bonds (distance) C4'-P energy: -174.665 bonds (distance) P-C4' energy: -186.164 flat angles C4'-P-C4' energy: -157.689 flat angles P-C4'-P energy: -98.686 tors. eta vs tors. theta energy: -126.698 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: 5 Temperature: 0.964286 Total energy: -1090.155289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.155289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.155289 (E_RNA) where: Base-Base interactions energy: -414.027 where: short stacking energy: -408.728 Base-Backbone interact. energy: 0.405 local terms energy: -676.532792 where: bonds (distance) C4'-P energy: -154.206 bonds (distance) P-C4' energy: -168.896 flat angles C4'-P-C4' energy: -162.895 flat angles P-C4'-P energy: -96.891 tors. eta vs tors. theta energy: -93.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -1006.208281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.208281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.208281 (E_RNA) where: Base-Base interactions energy: -384.540 where: short stacking energy: -378.613 Base-Backbone interact. energy: -0.197 local terms energy: -621.470930 where: bonds (distance) C4'-P energy: -157.548 bonds (distance) P-C4' energy: -164.933 flat angles C4'-P-C4' energy: -144.101 flat angles P-C4'-P energy: -77.936 tors. eta vs tors. theta energy: -76.952 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: 5 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -925.584883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.584883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.584883 (E_RNA) where: Base-Base interactions energy: -312.485 where: short stacking energy: -313.031 Base-Backbone interact. energy: 0.044 local terms energy: -613.144346 where: bonds (distance) C4'-P energy: -145.173 bonds (distance) P-C4' energy: -156.334 flat angles C4'-P-C4' energy: -155.495 flat angles P-C4'-P energy: -85.493 tors. eta vs tors. theta energy: -70.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -859.178599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.178599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.178599 (E_RNA) where: Base-Base interactions energy: -269.060 where: short stacking energy: -264.801 Base-Backbone interact. energy: 1.465 local terms energy: -591.583940 where: bonds (distance) C4'-P energy: -155.190 bonds (distance) P-C4' energy: -155.380 flat angles C4'-P-C4' energy: -143.473 flat angles P-C4'-P energy: -85.248 tors. eta vs tors. theta energy: -52.293 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: 5 Temperature: 1.221429 Total energy: -764.376315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.376315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.376315 (E_RNA) where: Base-Base interactions energy: -255.065 where: short stacking energy: -251.775 Base-Backbone interact. energy: -1.619 local terms energy: -507.691580 where: bonds (distance) C4'-P energy: -150.114 bonds (distance) P-C4' energy: -161.342 flat angles C4'-P-C4' energy: -97.656 flat angles P-C4'-P energy: -65.837 tors. eta vs tors. theta energy: -32.742 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: 5 Temperature: 1.285714 Total energy: -682.765784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.765784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.765784 (E_RNA) where: Base-Base interactions energy: -230.958 where: short stacking energy: -216.223 Base-Backbone interact. energy: 7.355 local terms energy: -459.163597 where: bonds (distance) C4'-P energy: -113.922 bonds (distance) P-C4' energy: -152.201 flat angles C4'-P-C4' energy: -99.926 flat angles P-C4'-P energy: -65.585 tors. eta vs tors. theta energy: -27.529 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: 5 Temperature: 1.350000 Total energy: -626.281192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.281192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.281192 (E_RNA) where: Base-Base interactions energy: -191.340 where: short stacking energy: -188.347 Base-Backbone interact. energy: 0.653 local terms energy: -435.594133 where: bonds (distance) C4'-P energy: -128.496 bonds (distance) P-C4' energy: -132.281 flat angles C4'-P-C4' energy: -111.356 flat angles P-C4'-P energy: -51.148 tors. eta vs tors. theta energy: -12.313 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: 6 Temperature: 0.900000 Total energy: -1152.165173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.165173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.165173 (E_RNA) where: Base-Base interactions energy: -459.988 where: short stacking energy: -459.988 Base-Backbone interact. energy: 1.097 local terms energy: -693.274367 where: bonds (distance) C4'-P energy: -165.999 bonds (distance) P-C4' energy: -168.113 flat angles C4'-P-C4' energy: -145.284 flat angles P-C4'-P energy: -105.844 tors. eta vs tors. theta energy: -108.034 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: 6 Temperature: 0.964286 Total energy: -1139.874678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.874678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.874678 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -435.596 Base-Backbone interact. energy: 0.125 local terms energy: -701.265800 where: bonds (distance) C4'-P energy: -155.275 bonds (distance) P-C4' energy: -166.308 flat angles C4'-P-C4' energy: -167.721 flat angles P-C4'-P energy: -108.502 tors. eta vs tors. theta energy: -103.460 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: 6 Temperature: 1.028571 Total energy: -1020.344476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.344476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.344476 (E_RNA) where: Base-Base interactions energy: -387.810 where: short stacking energy: -374.144 Base-Backbone interact. energy: 0.124 local terms energy: -632.657637 where: bonds (distance) C4'-P energy: -155.845 bonds (distance) P-C4' energy: -170.405 flat angles C4'-P-C4' energy: -147.316 flat angles P-C4'-P energy: -84.712 tors. eta vs tors. theta energy: -74.381 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: 5 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -936.246453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.246453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.246453 (E_RNA) where: Base-Base interactions energy: -357.212 where: short stacking energy: -351.853 Base-Backbone interact. energy: -0.270 local terms energy: -578.764402 where: bonds (distance) C4'-P energy: -151.256 bonds (distance) P-C4' energy: -151.462 flat angles C4'-P-C4' energy: -133.836 flat angles P-C4'-P energy: -76.903 tors. eta vs tors. theta energy: -65.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -850.390555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.390555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.390555 (E_RNA) where: Base-Base interactions energy: -307.585 where: short stacking energy: -302.818 Base-Backbone interact. energy: 4.220 local terms energy: -547.025610 where: bonds (distance) C4'-P energy: -126.674 bonds (distance) P-C4' energy: -157.942 flat angles C4'-P-C4' energy: -131.929 flat angles P-C4'-P energy: -71.680 tors. eta vs tors. theta energy: -58.800 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: 6 Temperature: 1.221429 Total energy: -752.811013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.811013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.811013 (E_RNA) where: Base-Base interactions energy: -242.615 where: short stacking energy: -237.588 Base-Backbone interact. energy: -0.325 local terms energy: -509.871627 where: bonds (distance) C4'-P energy: -145.699 bonds (distance) P-C4' energy: -158.754 flat angles C4'-P-C4' energy: -110.958 flat angles P-C4'-P energy: -62.645 tors. eta vs tors. theta energy: -31.817 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: 6 Temperature: 1.285714 Total energy: -741.514583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.514583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.514583 (E_RNA) where: Base-Base interactions energy: -255.687 where: short stacking energy: -248.304 Base-Backbone interact. energy: -1.035 local terms energy: -484.792309 where: bonds (distance) C4'-P energy: -136.447 bonds (distance) P-C4' energy: -149.136 flat angles C4'-P-C4' energy: -113.991 flat angles P-C4'-P energy: -46.556 tors. eta vs tors. theta energy: -38.662 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: 6 Temperature: 1.350000 Total energy: -616.245549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.245549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.245549 (E_RNA) where: Base-Base interactions energy: -208.949 where: short stacking energy: -199.652 Base-Backbone interact. energy: -2.103 local terms energy: -405.193064 where: bonds (distance) C4'-P energy: -127.476 bonds (distance) P-C4' energy: -131.515 flat angles C4'-P-C4' energy: -78.178 flat angles P-C4'-P energy: -58.278 tors. eta vs tors. theta energy: -9.746 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: 7 Temperature: 0.900000 Total energy: -1237.000808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.000808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.000808 (E_RNA) where: Base-Base interactions energy: -503.599 where: short stacking energy: -498.209 Base-Backbone interact. energy: -0.048 local terms energy: -733.353342 where: bonds (distance) C4'-P energy: -167.196 bonds (distance) P-C4' energy: -154.443 flat angles C4'-P-C4' energy: -175.210 flat angles P-C4'-P energy: -103.035 tors. eta vs tors. theta energy: -133.470 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: 7 Temperature: 0.964286 Total energy: -1126.226440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.226440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.226440 (E_RNA) where: Base-Base interactions energy: -442.220 where: short stacking energy: -441.365 Base-Backbone interact. energy: -0.344 local terms energy: -683.661602 where: bonds (distance) C4'-P energy: -163.873 bonds (distance) P-C4' energy: -176.312 flat angles C4'-P-C4' energy: -154.698 flat angles P-C4'-P energy: -89.357 tors. eta vs tors. theta energy: -99.422 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: 7 Temperature: 1.028571 Total energy: -990.264824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.264824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.264824 (E_RNA) where: Base-Base interactions energy: -387.618 where: short stacking energy: -375.466 Base-Backbone interact. energy: 0.081 local terms energy: -602.728522 where: bonds (distance) C4'-P energy: -145.878 bonds (distance) P-C4' energy: -168.979 flat angles C4'-P-C4' energy: -133.947 flat angles P-C4'-P energy: -86.632 tors. eta vs tors. theta energy: -67.293 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: 5 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -889.645981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.645981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.645981 (E_RNA) where: Base-Base interactions energy: -298.172 where: short stacking energy: -297.464 Base-Backbone interact. energy: -0.330 local terms energy: -591.144072 where: bonds (distance) C4'-P energy: -137.219 bonds (distance) P-C4' energy: -147.447 flat angles C4'-P-C4' energy: -142.970 flat angles P-C4'-P energy: -101.480 tors. eta vs tors. theta energy: -62.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -851.844700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.844700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.844700 (E_RNA) where: Base-Base interactions energy: -317.999 where: short stacking energy: -312.467 Base-Backbone interact. energy: -0.378 local terms energy: -533.467683 where: bonds (distance) C4'-P energy: -136.924 bonds (distance) P-C4' energy: -165.808 flat angles C4'-P-C4' energy: -120.651 flat angles P-C4'-P energy: -62.223 tors. eta vs tors. theta energy: -47.861 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: 7 Temperature: 1.221429 Total energy: -800.384840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.384840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.384840 (E_RNA) where: Base-Base interactions energy: -284.503 where: short stacking energy: -275.426 Base-Backbone interact. energy: 4.392 local terms energy: -520.273911 where: bonds (distance) C4'-P energy: -145.077 bonds (distance) P-C4' energy: -159.238 flat angles C4'-P-C4' energy: -112.727 flat angles P-C4'-P energy: -61.308 tors. eta vs tors. theta energy: -41.924 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: 7 Temperature: 1.285714 Total energy: -691.580960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.580960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.580960 (E_RNA) where: Base-Base interactions energy: -234.870 where: short stacking energy: -222.235 Base-Backbone interact. energy: 2.499 local terms energy: -459.209525 where: bonds (distance) C4'-P energy: -125.948 bonds (distance) P-C4' energy: -141.145 flat angles C4'-P-C4' energy: -105.420 flat angles P-C4'-P energy: -66.913 tors. eta vs tors. theta energy: -19.784 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: 7 Temperature: 1.350000 Total energy: -634.603918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.603918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.603918 (E_RNA) where: Base-Base interactions energy: -203.473 where: short stacking energy: -191.059 Base-Backbone interact. energy: -1.398 local terms energy: -429.732961 where: bonds (distance) C4'-P energy: -131.177 bonds (distance) P-C4' energy: -150.226 flat angles C4'-P-C4' energy: -94.676 flat angles P-C4'-P energy: -49.787 tors. eta vs tors. theta energy: -3.866 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: 8 Temperature: 0.900000 Total energy: -1246.353316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.353316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.353316 (E_RNA) where: Base-Base interactions energy: -494.367 where: short stacking energy: -488.488 Base-Backbone interact. energy: 0.230 local terms energy: -752.216501 where: bonds (distance) C4'-P energy: -169.710 bonds (distance) P-C4' energy: -175.670 flat angles C4'-P-C4' energy: -178.289 flat angles P-C4'-P energy: -110.740 tors. eta vs tors. theta energy: -117.807 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: 8 Temperature: 0.964286 Total energy: -1145.282567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.282567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.282567 (E_RNA) where: Base-Base interactions energy: -445.597 where: short stacking energy: -444.083 Base-Backbone interact. energy: -0.193 local terms energy: -699.492697 where: bonds (distance) C4'-P energy: -162.440 bonds (distance) P-C4' energy: -155.557 flat angles C4'-P-C4' energy: -166.515 flat angles P-C4'-P energy: -95.772 tors. eta vs tors. theta energy: -119.209 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: 8 Temperature: 1.028571 Total energy: -996.516142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.516142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.516142 (E_RNA) where: Base-Base interactions energy: -400.450 where: short stacking energy: -394.872 Base-Backbone interact. energy: -0.326 local terms energy: -595.739458 where: bonds (distance) C4'-P energy: -146.757 bonds (distance) P-C4' energy: -151.831 flat angles C4'-P-C4' energy: -142.409 flat angles P-C4'-P energy: -82.947 tors. eta vs tors. theta energy: -71.795 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: 5 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -943.008999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.008999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.008999 (E_RNA) where: Base-Base interactions energy: -358.098 where: short stacking energy: -346.114 Base-Backbone interact. energy: -0.712 local terms energy: -584.199485 where: bonds (distance) C4'-P energy: -132.839 bonds (distance) P-C4' energy: -145.217 flat angles C4'-P-C4' energy: -159.884 flat angles P-C4'-P energy: -75.923 tors. eta vs tors. theta energy: -70.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -823.355432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.355432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.355432 (E_RNA) where: Base-Base interactions energy: -267.630 where: short stacking energy: -259.378 Base-Backbone interact. energy: -0.556 local terms energy: -555.169448 where: bonds (distance) C4'-P energy: -146.685 bonds (distance) P-C4' energy: -156.633 flat angles C4'-P-C4' energy: -126.225 flat angles P-C4'-P energy: -81.715 tors. eta vs tors. theta energy: -43.911 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: 8 Temperature: 1.221429 Total energy: -741.625028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.625028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.625028 (E_RNA) where: Base-Base interactions energy: -239.751 where: short stacking energy: -229.509 Base-Backbone interact. energy: 1.299 local terms energy: -503.172565 where: bonds (distance) C4'-P energy: -137.280 bonds (distance) P-C4' energy: -153.767 flat angles C4'-P-C4' energy: -126.316 flat angles P-C4'-P energy: -55.622 tors. eta vs tors. theta energy: -30.187 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: 8 Temperature: 1.285714 Total energy: -679.184478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.184478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.184478 (E_RNA) where: Base-Base interactions energy: -213.643 where: short stacking energy: -196.988 Base-Backbone interact. energy: 6.106 local terms energy: -471.647038 where: bonds (distance) C4'-P energy: -143.532 bonds (distance) P-C4' energy: -133.492 flat angles C4'-P-C4' energy: -126.317 flat angles P-C4'-P energy: -57.002 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -662.556967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.556967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.556967 (E_RNA) where: Base-Base interactions energy: -223.457 where: short stacking energy: -217.523 Base-Backbone interact. energy: 4.718 local terms energy: -443.818415 where: bonds (distance) C4'-P energy: -132.871 bonds (distance) P-C4' energy: -147.160 flat angles C4'-P-C4' energy: -113.734 flat angles P-C4'-P energy: -53.263 tors. eta vs tors. theta energy: 3.209 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: 9 Temperature: 0.900000 Total energy: -1267.521636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.521636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.521636 (E_RNA) where: Base-Base interactions energy: -542.868 where: short stacking energy: -540.792 Base-Backbone interact. energy: -0.115 local terms energy: -724.538997 where: bonds (distance) C4'-P energy: -163.910 bonds (distance) P-C4' energy: -157.757 flat angles C4'-P-C4' energy: -174.382 flat angles P-C4'-P energy: -96.917 tors. eta vs tors. theta energy: -131.574 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: 9 Temperature: 0.964286 Total energy: -1086.736892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.736892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.736892 (E_RNA) where: Base-Base interactions energy: -429.659 where: short stacking energy: -421.258 Base-Backbone interact. energy: -0.670 local terms energy: -656.408132 where: bonds (distance) C4'-P energy: -162.491 bonds (distance) P-C4' energy: -164.892 flat angles C4'-P-C4' energy: -161.059 flat angles P-C4'-P energy: -73.171 tors. eta vs tors. theta energy: -94.794 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: 9 Temperature: 1.028571 Total energy: -945.451805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.451805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.451805 (E_RNA) where: Base-Base interactions energy: -330.640 where: short stacking energy: -315.168 Base-Backbone interact. energy: -0.336 local terms energy: -614.476195 where: bonds (distance) C4'-P energy: -158.371 bonds (distance) P-C4' energy: -152.386 flat angles C4'-P-C4' energy: -152.212 flat angles P-C4'-P energy: -105.478 tors. eta vs tors. theta energy: -46.030 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: 5 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -896.742468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.742468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.742468 (E_RNA) where: Base-Base interactions energy: -349.726 where: short stacking energy: -333.923 Base-Backbone interact. energy: -1.093 local terms energy: -545.923983 where: bonds (distance) C4'-P energy: -153.967 bonds (distance) P-C4' energy: -142.187 flat angles C4'-P-C4' energy: -119.913 flat angles P-C4'-P energy: -65.341 tors. eta vs tors. theta energy: -64.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -823.449770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.449770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.449770 (E_RNA) where: Base-Base interactions energy: -267.162 where: short stacking energy: -264.708 Base-Backbone interact. energy: 3.632 local terms energy: -559.919724 where: bonds (distance) C4'-P energy: -139.815 bonds (distance) P-C4' energy: -161.229 flat angles C4'-P-C4' energy: -146.864 flat angles P-C4'-P energy: -69.003 tors. eta vs tors. theta energy: -43.009 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: 9 Temperature: 1.221429 Total energy: -747.742676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.742676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.742676 (E_RNA) where: Base-Base interactions energy: -263.328 where: short stacking energy: -254.238 Base-Backbone interact. energy: 1.704 local terms energy: -486.119096 where: bonds (distance) C4'-P energy: -125.704 bonds (distance) P-C4' energy: -129.706 flat angles C4'-P-C4' energy: -137.019 flat angles P-C4'-P energy: -73.628 tors. eta vs tors. theta energy: -20.062 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: 9 Temperature: 1.285714 Total energy: -671.645606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.645606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.645606 (E_RNA) where: Base-Base interactions energy: -210.613 where: short stacking energy: -197.934 Base-Backbone interact. energy: -1.595 local terms energy: -459.438335 where: bonds (distance) C4'-P energy: -123.693 bonds (distance) P-C4' energy: -140.393 flat angles C4'-P-C4' energy: -115.166 flat angles P-C4'-P energy: -66.802 tors. eta vs tors. theta energy: -13.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -607.567814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.567814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.567814 (E_RNA) where: Base-Base interactions energy: -181.419 where: short stacking energy: -171.113 Base-Backbone interact. energy: 2.295 local terms energy: -428.444552 where: bonds (distance) C4'-P energy: -139.123 bonds (distance) P-C4' energy: -129.471 flat angles C4'-P-C4' energy: -124.750 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: 6.624 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: 10 Temperature: 0.900000 Total energy: -1217.093431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.093431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.093431 (E_RNA) where: Base-Base interactions energy: -496.170 where: short stacking energy: -494.774 Base-Backbone interact. energy: -0.465 local terms energy: -720.458159 where: bonds (distance) C4'-P energy: -157.714 bonds (distance) P-C4' energy: -178.698 flat angles C4'-P-C4' energy: -161.527 flat angles P-C4'-P energy: -98.467 tors. eta vs tors. theta energy: -124.053 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: 10 Temperature: 0.964286 Total energy: -1142.358517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.358517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.358517 (E_RNA) where: Base-Base interactions energy: -439.067 where: short stacking energy: -430.874 Base-Backbone interact. energy: 0.130 local terms energy: -703.421903 where: bonds (distance) C4'-P energy: -148.871 bonds (distance) P-C4' energy: -175.932 flat angles C4'-P-C4' energy: -165.965 flat angles P-C4'-P energy: -112.267 tors. eta vs tors. theta energy: -100.386 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: 10 Temperature: 1.028571 Total energy: -1008.757337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.757337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.757337 (E_RNA) where: Base-Base interactions energy: -382.377 where: short stacking energy: -369.994 Base-Backbone interact. energy: -0.288 local terms energy: -626.092557 where: bonds (distance) C4'-P energy: -168.685 bonds (distance) P-C4' energy: -144.454 flat angles C4'-P-C4' energy: -142.926 flat angles P-C4'-P energy: -93.182 tors. eta vs tors. theta energy: -76.846 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: 5 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -941.871810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.871810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.871810 (E_RNA) where: Base-Base interactions energy: -374.411 where: short stacking energy: -360.357 Base-Backbone interact. energy: 2.005 local terms energy: -569.466366 where: bonds (distance) C4'-P energy: -132.798 bonds (distance) P-C4' energy: -138.079 flat angles C4'-P-C4' energy: -148.102 flat angles P-C4'-P energy: -84.928 tors. eta vs tors. theta energy: -65.560 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: 6 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -773.180741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.180741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.180741 (E_RNA) where: Base-Base interactions energy: -275.817 where: short stacking energy: -271.262 Base-Backbone interact. energy: -1.001 local terms energy: -496.362797 where: bonds (distance) C4'-P energy: -130.106 bonds (distance) P-C4' energy: -123.002 flat angles C4'-P-C4' energy: -129.226 flat angles P-C4'-P energy: -87.255 tors. eta vs tors. theta energy: -26.774 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: 4 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -786.405946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.405946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.405946 (E_RNA) where: Base-Base interactions energy: -257.973 where: short stacking energy: -250.014 Base-Backbone interact. energy: 1.257 local terms energy: -529.690337 where: bonds (distance) C4'-P energy: -141.819 bonds (distance) P-C4' energy: -144.348 flat angles C4'-P-C4' energy: -132.000 flat angles P-C4'-P energy: -77.710 tors. eta vs tors. theta energy: -33.813 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: 10 Temperature: 1.285714 Total energy: -691.659150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.659150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.659150 (E_RNA) where: Base-Base interactions energy: -222.904 where: short stacking energy: -214.084 Base-Backbone interact. energy: 1.188 local terms energy: -469.942254 where: bonds (distance) C4'-P energy: -140.866 bonds (distance) P-C4' energy: -155.053 flat angles C4'-P-C4' energy: -98.015 flat angles P-C4'-P energy: -68.087 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -629.650214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.650214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.650214 (E_RNA) where: Base-Base interactions energy: -190.216 where: short stacking energy: -171.263 Base-Backbone interact. energy: -1.067 local terms energy: -438.367288 where: bonds (distance) C4'-P energy: -126.407 bonds (distance) P-C4' energy: -131.083 flat angles C4'-P-C4' energy: -106.453 flat angles P-C4'-P energy: -68.543 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1209.630152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.630152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.630152 (E_RNA) where: Base-Base interactions energy: -477.201 where: short stacking energy: -470.028 Base-Backbone interact. energy: -0.968 local terms energy: -731.461548 where: bonds (distance) C4'-P energy: -176.575 bonds (distance) P-C4' energy: -172.886 flat angles C4'-P-C4' energy: -165.076 flat angles P-C4'-P energy: -107.647 tors. eta vs tors. theta energy: -109.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -1128.268605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.268605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.268605 (E_RNA) where: Base-Base interactions energy: -476.704 where: short stacking energy: -462.791 Base-Backbone interact. energy: -0.292 local terms energy: -651.272338 where: bonds (distance) C4'-P energy: -152.013 bonds (distance) P-C4' energy: -163.114 flat angles C4'-P-C4' energy: -159.105 flat angles P-C4'-P energy: -80.791 tors. eta vs tors. theta energy: -96.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -1030.830104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.830104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.830104 (E_RNA) where: Base-Base interactions energy: -407.539 where: short stacking energy: -392.866 Base-Backbone interact. energy: -1.029 local terms energy: -622.262257 where: bonds (distance) C4'-P energy: -138.810 bonds (distance) P-C4' energy: -173.204 flat angles C4'-P-C4' energy: -137.567 flat angles P-C4'-P energy: -98.937 tors. eta vs tors. theta energy: -73.745 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: 5 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -924.391021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.391021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.391021 (E_RNA) where: Base-Base interactions energy: -333.775 where: short stacking energy: -331.892 Base-Backbone interact. energy: -0.945 local terms energy: -589.671871 where: bonds (distance) C4'-P energy: -146.864 bonds (distance) P-C4' energy: -155.290 flat angles C4'-P-C4' energy: -135.970 flat angles P-C4'-P energy: -85.561 tors. eta vs tors. theta energy: -65.987 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: 6 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -807.849251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.849251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.849251 (E_RNA) where: Base-Base interactions energy: -280.614 where: short stacking energy: -268.788 Base-Backbone interact. energy: 1.688 local terms energy: -528.923356 where: bonds (distance) C4'-P energy: -138.565 bonds (distance) P-C4' energy: -136.736 flat angles C4'-P-C4' energy: -141.052 flat angles P-C4'-P energy: -82.682 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -723.249779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.249779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.249779 (E_RNA) where: Base-Base interactions energy: -241.277 where: short stacking energy: -233.234 Base-Backbone interact. energy: 0.993 local terms energy: -482.965717 where: bonds (distance) C4'-P energy: -121.066 bonds (distance) P-C4' energy: -146.649 flat angles C4'-P-C4' energy: -129.051 flat angles P-C4'-P energy: -81.729 tors. eta vs tors. theta energy: -4.471 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: 4 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -665.861202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.861202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.861202 (E_RNA) where: Base-Base interactions energy: -209.111 where: short stacking energy: -205.705 Base-Backbone interact. energy: 0.848 local terms energy: -457.597654 where: bonds (distance) C4'-P energy: -153.296 bonds (distance) P-C4' energy: -136.424 flat angles C4'-P-C4' energy: -117.620 flat angles P-C4'-P energy: -53.777 tors. eta vs tors. theta energy: 3.520 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: 11 Temperature: 1.350000 Total energy: -589.444222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.444222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.444222 (E_RNA) where: Base-Base interactions energy: -201.758 where: short stacking energy: -193.044 Base-Backbone interact. energy: -1.618 local terms energy: -386.067967 where: bonds (distance) C4'-P energy: -115.600 bonds (distance) P-C4' energy: -130.292 flat angles C4'-P-C4' energy: -84.010 flat angles P-C4'-P energy: -58.651 tors. eta vs tors. theta energy: 2.484 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: 12 Temperature: 0.900000 Total energy: -1224.221383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.221383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.221383 (E_RNA) where: Base-Base interactions energy: -496.628 where: short stacking energy: -495.035 Base-Backbone interact. energy: -0.569 local terms energy: -727.024671 where: bonds (distance) C4'-P energy: -173.420 bonds (distance) P-C4' energy: -162.221 flat angles C4'-P-C4' energy: -172.444 flat angles P-C4'-P energy: -95.803 tors. eta vs tors. theta energy: -123.137 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: 12 Temperature: 0.964286 Total energy: -1113.598049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.598049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.598049 (E_RNA) where: Base-Base interactions energy: -449.385 where: short stacking energy: -436.344 Base-Backbone interact. energy: 0.066 local terms energy: -664.278443 where: bonds (distance) C4'-P energy: -163.095 bonds (distance) P-C4' energy: -164.302 flat angles C4'-P-C4' energy: -147.197 flat angles P-C4'-P energy: -104.835 tors. eta vs tors. theta energy: -84.848 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: 12 Temperature: 1.028571 Total energy: -978.390463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.390463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.390463 (E_RNA) where: Base-Base interactions energy: -366.404 where: short stacking energy: -358.283 Base-Backbone interact. energy: 4.793 local terms energy: -616.779978 where: bonds (distance) C4'-P energy: -158.897 bonds (distance) P-C4' energy: -171.006 flat angles C4'-P-C4' energy: -141.626 flat angles P-C4'-P energy: -81.899 tors. eta vs tors. theta energy: -63.353 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: 5 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -905.560421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.560421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.560421 (E_RNA) where: Base-Base interactions energy: -319.782 where: short stacking energy: -316.072 Base-Backbone interact. energy: 0.433 local terms energy: -586.211313 where: bonds (distance) C4'-P energy: -167.220 bonds (distance) P-C4' energy: -157.764 flat angles C4'-P-C4' energy: -133.158 flat angles P-C4'-P energy: -81.990 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -782.682824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.682824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.682824 (E_RNA) where: Base-Base interactions energy: -290.655 where: short stacking energy: -268.903 Base-Backbone interact. energy: -1.406 local terms energy: -490.621292 where: bonds (distance) C4'-P energy: -137.712 bonds (distance) P-C4' energy: -142.235 flat angles C4'-P-C4' energy: -121.208 flat angles P-C4'-P energy: -67.775 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -758.156546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.156546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.156546 (E_RNA) where: Base-Base interactions energy: -257.788 where: short stacking energy: -246.222 Base-Backbone interact. energy: 0.300 local terms energy: -500.668295 where: bonds (distance) C4'-P energy: -111.055 bonds (distance) P-C4' energy: -166.196 flat angles C4'-P-C4' energy: -130.382 flat angles P-C4'-P energy: -63.047 tors. eta vs tors. theta energy: -29.988 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: 4 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -680.701026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.701026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.701026 (E_RNA) where: Base-Base interactions energy: -215.129 where: short stacking energy: -204.771 Base-Backbone interact. energy: -1.434 local terms energy: -464.137260 where: bonds (distance) C4'-P energy: -134.922 bonds (distance) P-C4' energy: -145.028 flat angles C4'-P-C4' energy: -114.159 flat angles P-C4'-P energy: -78.799 tors. eta vs tors. theta energy: 8.771 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: 12 Temperature: 1.350000 Total energy: -548.349997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.349997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.349997 (E_RNA) where: Base-Base interactions energy: -158.517 where: short stacking energy: -145.641 Base-Backbone interact. energy: 2.449 local terms energy: -392.282811 where: bonds (distance) C4'-P energy: -111.889 bonds (distance) P-C4' energy: -138.211 flat angles C4'-P-C4' energy: -90.153 flat angles P-C4'-P energy: -66.787 tors. eta vs tors. theta energy: 14.756 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: 13 Temperature: 0.900000 Total energy: -1241.031710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.031710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.031710 (E_RNA) where: Base-Base interactions energy: -518.575 where: short stacking energy: -506.673 Base-Backbone interact. energy: -0.528 local terms energy: -721.928987 where: bonds (distance) C4'-P energy: -157.074 bonds (distance) P-C4' energy: -167.829 flat angles C4'-P-C4' energy: -164.490 flat angles P-C4'-P energy: -117.507 tors. eta vs tors. theta energy: -115.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -1082.635228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.635228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.635228 (E_RNA) where: Base-Base interactions energy: -404.839 where: short stacking energy: -396.123 Base-Backbone interact. energy: -0.840 local terms energy: -676.955888 where: bonds (distance) C4'-P energy: -147.574 bonds (distance) P-C4' energy: -163.554 flat angles C4'-P-C4' energy: -173.430 flat angles P-C4'-P energy: -106.605 tors. eta vs tors. theta energy: -85.793 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: 13 Temperature: 1.028571 Total energy: -1014.240577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.240577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.240577 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -400.028 Base-Backbone interact. energy: 0.386 local terms energy: -604.469201 where: bonds (distance) C4'-P energy: -154.197 bonds (distance) P-C4' energy: -143.658 flat angles C4'-P-C4' energy: -138.648 flat angles P-C4'-P energy: -90.299 tors. eta vs tors. theta energy: -77.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -872.013692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.013692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.013692 (E_RNA) where: Base-Base interactions energy: -324.958 where: short stacking energy: -308.776 Base-Backbone interact. energy: -0.617 local terms energy: -546.438300 where: bonds (distance) C4'-P energy: -154.286 bonds (distance) P-C4' energy: -146.300 flat angles C4'-P-C4' energy: -133.350 flat angles P-C4'-P energy: -62.981 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -812.147348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.147348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.147348 (E_RNA) where: Base-Base interactions energy: -311.922 where: short stacking energy: -303.896 Base-Backbone interact. energy: -0.589 local terms energy: -499.636500 where: bonds (distance) C4'-P energy: -125.817 bonds (distance) P-C4' energy: -151.414 flat angles C4'-P-C4' energy: -119.192 flat angles P-C4'-P energy: -71.002 tors. eta vs tors. theta energy: -32.212 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: 13 Temperature: 1.221429 Total energy: -781.015381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.015381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.015381 (E_RNA) where: Base-Base interactions energy: -289.312 where: short stacking energy: -271.087 Base-Backbone interact. energy: 0.040 local terms energy: -491.743544 where: bonds (distance) C4'-P energy: -120.370 bonds (distance) P-C4' energy: -145.254 flat angles C4'-P-C4' energy: -126.655 flat angles P-C4'-P energy: -79.696 tors. eta vs tors. theta energy: -19.768 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: 4 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -714.954799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.954799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.954799 (E_RNA) where: Base-Base interactions energy: -276.714 where: short stacking energy: -259.981 Base-Backbone interact. energy: 1.950 local terms energy: -440.190644 where: bonds (distance) C4'-P energy: -117.644 bonds (distance) P-C4' energy: -137.911 flat angles C4'-P-C4' energy: -101.935 flat angles P-C4'-P energy: -64.583 tors. eta vs tors. theta energy: -18.117 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: 13 Temperature: 1.350000 Total energy: -609.335306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.335306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.335306 (E_RNA) where: Base-Base interactions energy: -182.783 where: short stacking energy: -167.658 Base-Backbone interact. energy: 2.386 local terms energy: -428.938491 where: bonds (distance) C4'-P energy: -128.654 bonds (distance) P-C4' energy: -145.481 flat angles C4'-P-C4' energy: -105.091 flat angles P-C4'-P energy: -62.267 tors. eta vs tors. theta energy: 12.555 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: 14 Temperature: 0.900000 Total energy: -1253.893720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.893720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.893720 (E_RNA) where: Base-Base interactions energy: -528.603 where: short stacking energy: -526.665 Base-Backbone interact. energy: -0.460 local terms energy: -724.830518 where: bonds (distance) C4'-P energy: -172.990 bonds (distance) P-C4' energy: -168.581 flat angles C4'-P-C4' energy: -177.564 flat angles P-C4'-P energy: -85.968 tors. eta vs tors. theta energy: -119.727 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: 14 Temperature: 0.964286 Total energy: -1099.199865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.199865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.199865 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -425.821 Base-Backbone interact. energy: 0.808 local terms energy: -669.253785 where: bonds (distance) C4'-P energy: -154.366 bonds (distance) P-C4' energy: -167.180 flat angles C4'-P-C4' energy: -162.598 flat angles P-C4'-P energy: -103.904 tors. eta vs tors. theta energy: -81.206 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: 14 Temperature: 1.028571 Total energy: -1039.227325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.227325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.227325 (E_RNA) where: Base-Base interactions energy: -404.312 where: short stacking energy: -388.902 Base-Backbone interact. energy: -0.531 local terms energy: -634.384778 where: bonds (distance) C4'-P energy: -164.703 bonds (distance) P-C4' energy: -155.926 flat angles C4'-P-C4' energy: -138.936 flat angles P-C4'-P energy: -99.092 tors. eta vs tors. theta energy: -75.727 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: 5 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -884.805863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.805863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.805863 (E_RNA) where: Base-Base interactions energy: -336.160 where: short stacking energy: -321.998 Base-Backbone interact. energy: 0.119 local terms energy: -548.765160 where: bonds (distance) C4'-P energy: -127.512 bonds (distance) P-C4' energy: -148.341 flat angles C4'-P-C4' energy: -138.467 flat angles P-C4'-P energy: -79.884 tors. eta vs tors. theta energy: -54.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -812.197084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.197084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.197084 (E_RNA) where: Base-Base interactions energy: -275.780 where: short stacking energy: -257.519 Base-Backbone interact. energy: -0.939 local terms energy: -535.478179 where: bonds (distance) C4'-P energy: -154.564 bonds (distance) P-C4' energy: -142.385 flat angles C4'-P-C4' energy: -130.803 flat angles P-C4'-P energy: -99.509 tors. eta vs tors. theta energy: -8.216 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: 14 Temperature: 1.221429 Total energy: -701.704839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.704839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.704839 (E_RNA) where: Base-Base interactions energy: -210.315 where: short stacking energy: -189.199 Base-Backbone interact. energy: -2.681 local terms energy: -488.709451 where: bonds (distance) C4'-P energy: -127.114 bonds (distance) P-C4' energy: -147.653 flat angles C4'-P-C4' energy: -133.641 flat angles P-C4'-P energy: -71.977 tors. eta vs tors. theta energy: -8.324 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: 4 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -724.353418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.353418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.353418 (E_RNA) where: Base-Base interactions energy: -244.089 where: short stacking energy: -223.823 Base-Backbone interact. energy: 0.356 local terms energy: -480.620800 where: bonds (distance) C4'-P energy: -134.485 bonds (distance) P-C4' energy: -138.188 flat angles C4'-P-C4' energy: -117.195 flat angles P-C4'-P energy: -89.726 tors. eta vs tors. theta energy: -1.027 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: 14 Temperature: 1.350000 Total energy: -596.901690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.901690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.901690 (E_RNA) where: Base-Base interactions energy: -190.592 where: short stacking energy: -177.574 Base-Backbone interact. energy: 2.155 local terms energy: -408.464274 where: bonds (distance) C4'-P energy: -128.828 bonds (distance) P-C4' energy: -131.645 flat angles C4'-P-C4' energy: -97.111 flat angles P-C4'-P energy: -72.011 tors. eta vs tors. theta energy: 21.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1216.459177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.459177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.459177 (E_RNA) where: Base-Base interactions energy: -502.174 where: short stacking energy: -496.464 Base-Backbone interact. energy: 0.597 local terms energy: -714.882288 where: bonds (distance) C4'-P energy: -167.053 bonds (distance) P-C4' energy: -166.805 flat angles C4'-P-C4' energy: -156.279 flat angles P-C4'-P energy: -98.875 tors. eta vs tors. theta energy: -125.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -1153.257758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.257758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.257758 (E_RNA) where: Base-Base interactions energy: -482.761 where: short stacking energy: -477.103 Base-Backbone interact. energy: -0.458 local terms energy: -670.038382 where: bonds (distance) C4'-P energy: -154.787 bonds (distance) P-C4' energy: -163.394 flat angles C4'-P-C4' energy: -160.187 flat angles P-C4'-P energy: -97.308 tors. eta vs tors. theta energy: -94.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -1023.341640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.341640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.341640 (E_RNA) where: Base-Base interactions energy: -398.399 where: short stacking energy: -385.999 Base-Backbone interact. energy: -0.191 local terms energy: -624.751409 where: bonds (distance) C4'-P energy: -152.177 bonds (distance) P-C4' energy: -149.579 flat angles C4'-P-C4' energy: -153.556 flat angles P-C4'-P energy: -99.613 tors. eta vs tors. theta energy: -69.827 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: 5 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -927.169087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.169087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.169087 (E_RNA) where: Base-Base interactions energy: -353.813 where: short stacking energy: -337.736 Base-Backbone interact. energy: 7.539 local terms energy: -580.895565 where: bonds (distance) C4'-P energy: -141.721 bonds (distance) P-C4' energy: -141.233 flat angles C4'-P-C4' energy: -140.512 flat angles P-C4'-P energy: -95.681 tors. eta vs tors. theta energy: -61.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -792.415222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.415222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.415222 (E_RNA) where: Base-Base interactions energy: -265.784 where: short stacking energy: -257.126 Base-Backbone interact. energy: -2.010 local terms energy: -524.621409 where: bonds (distance) C4'-P energy: -134.549 bonds (distance) P-C4' energy: -135.236 flat angles C4'-P-C4' energy: -159.710 flat angles P-C4'-P energy: -78.553 tors. eta vs tors. theta energy: -16.573 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: 15 Temperature: 1.221429 Total energy: -746.124077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.124077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.124077 (E_RNA) where: Base-Base interactions energy: -235.916 where: short stacking energy: -230.421 Base-Backbone interact. energy: 1.951 local terms energy: -512.158964 where: bonds (distance) C4'-P energy: -133.997 bonds (distance) P-C4' energy: -144.242 flat angles C4'-P-C4' energy: -130.328 flat angles P-C4'-P energy: -86.756 tors. eta vs tors. theta energy: -16.835 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: 4 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -684.792694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.792694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.792694 (E_RNA) where: Base-Base interactions energy: -239.000 where: short stacking energy: -227.939 Base-Backbone interact. energy: 0.914 local terms energy: -446.706684 where: bonds (distance) C4'-P energy: -129.701 bonds (distance) P-C4' energy: -151.101 flat angles C4'-P-C4' energy: -82.296 flat angles P-C4'-P energy: -66.305 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -618.512120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.512120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.512120 (E_RNA) where: Base-Base interactions energy: -193.073 where: short stacking energy: -184.165 Base-Backbone interact. energy: 1.749 local terms energy: -427.188153 where: bonds (distance) C4'-P energy: -136.418 bonds (distance) P-C4' energy: -142.169 flat angles C4'-P-C4' energy: -106.042 flat angles P-C4'-P energy: -61.118 tors. eta vs tors. theta energy: 18.558 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: 16 Temperature: 0.900000 Total energy: -1200.304845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.304845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.304845 (E_RNA) where: Base-Base interactions energy: -491.889 where: short stacking energy: -481.255 Base-Backbone interact. energy: -0.191 local terms energy: -708.224284 where: bonds (distance) C4'-P energy: -170.358 bonds (distance) P-C4' energy: -179.151 flat angles C4'-P-C4' energy: -164.464 flat angles P-C4'-P energy: -97.634 tors. eta vs tors. theta energy: -96.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -1114.024010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.024010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.024010 (E_RNA) where: Base-Base interactions energy: -435.687 where: short stacking energy: -433.383 Base-Backbone interact. energy: 0.793 local terms energy: -679.129705 where: bonds (distance) C4'-P energy: -152.261 bonds (distance) P-C4' energy: -182.446 flat angles C4'-P-C4' energy: -168.341 flat angles P-C4'-P energy: -87.492 tors. eta vs tors. theta energy: -88.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -1020.080573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.080573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.080573 (E_RNA) where: Base-Base interactions energy: -385.768 where: short stacking energy: -377.657 Base-Backbone interact. energy: 0.008 local terms energy: -634.321203 where: bonds (distance) C4'-P energy: -141.348 bonds (distance) P-C4' energy: -164.975 flat angles C4'-P-C4' energy: -162.594 flat angles P-C4'-P energy: -95.047 tors. eta vs tors. theta energy: -70.356 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: 5 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -925.369008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.369008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.369008 (E_RNA) where: Base-Base interactions energy: -370.495 where: short stacking energy: -352.274 Base-Backbone interact. energy: -1.325 local terms energy: -553.548049 where: bonds (distance) C4'-P energy: -147.649 bonds (distance) P-C4' energy: -136.229 flat angles C4'-P-C4' energy: -140.388 flat angles P-C4'-P energy: -74.934 tors. eta vs tors. theta energy: -54.348 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: 6 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -762.118691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.118691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.118691 (E_RNA) where: Base-Base interactions energy: -231.454 where: short stacking energy: -212.462 Base-Backbone interact. energy: -1.006 local terms energy: -529.658846 where: bonds (distance) C4'-P energy: -150.850 bonds (distance) P-C4' energy: -141.766 flat angles C4'-P-C4' energy: -144.826 flat angles P-C4'-P energy: -85.164 tors. eta vs tors. theta energy: -7.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -766.748217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.748217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.748217 (E_RNA) where: Base-Base interactions energy: -291.470 where: short stacking energy: -281.969 Base-Backbone interact. energy: 2.081 local terms energy: -477.359602 where: bonds (distance) C4'-P energy: -132.200 bonds (distance) P-C4' energy: -151.355 flat angles C4'-P-C4' energy: -105.392 flat angles P-C4'-P energy: -61.047 tors. eta vs tors. theta energy: -27.366 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: 4 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -686.408284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.408284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.408284 (E_RNA) where: Base-Base interactions energy: -234.518 where: short stacking energy: -218.393 Base-Backbone interact. energy: -0.085 local terms energy: -451.805299 where: bonds (distance) C4'-P energy: -134.281 bonds (distance) P-C4' energy: -136.824 flat angles C4'-P-C4' energy: -114.365 flat angles P-C4'-P energy: -65.423 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -573.815673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.815673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.815673 (E_RNA) where: Base-Base interactions energy: -184.955 where: short stacking energy: -156.180 Base-Backbone interact. energy: 1.687 local terms energy: -390.547856 where: bonds (distance) C4'-P energy: -122.479 bonds (distance) P-C4' energy: -128.628 flat angles C4'-P-C4' energy: -102.344 flat angles P-C4'-P energy: -51.673 tors. eta vs tors. theta energy: 14.577 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: 17 Temperature: 0.900000 Total energy: -1238.326803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.326803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.326803 (E_RNA) where: Base-Base interactions energy: -528.264 where: short stacking energy: -523.383 Base-Backbone interact. energy: 0.744 local terms energy: -710.806706 where: bonds (distance) C4'-P energy: -158.138 bonds (distance) P-C4' energy: -166.644 flat angles C4'-P-C4' energy: -161.650 flat angles P-C4'-P energy: -112.353 tors. eta vs tors. theta energy: -112.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -1065.211160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.211160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.211160 (E_RNA) where: Base-Base interactions energy: -418.328 where: short stacking energy: -406.542 Base-Backbone interact. energy: 0.473 local terms energy: -647.356333 where: bonds (distance) C4'-P energy: -158.967 bonds (distance) P-C4' energy: -161.945 flat angles C4'-P-C4' energy: -142.376 flat angles P-C4'-P energy: -102.764 tors. eta vs tors. theta energy: -81.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -1008.902443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.902443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.902443 (E_RNA) where: Base-Base interactions energy: -397.996 where: short stacking energy: -383.333 Base-Backbone interact. energy: 1.668 local terms energy: -612.573897 where: bonds (distance) C4'-P energy: -149.337 bonds (distance) P-C4' energy: -162.395 flat angles C4'-P-C4' energy: -143.936 flat angles P-C4'-P energy: -80.875 tors. eta vs tors. theta energy: -76.030 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: 5 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -893.361050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.361050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.361050 (E_RNA) where: Base-Base interactions energy: -340.793 where: short stacking energy: -321.967 Base-Backbone interact. energy: 2.049 local terms energy: -554.616465 where: bonds (distance) C4'-P energy: -125.545 bonds (distance) P-C4' energy: -165.864 flat angles C4'-P-C4' energy: -136.440 flat angles P-C4'-P energy: -83.676 tors. eta vs tors. theta energy: -43.091 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: 6 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -803.730346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.730346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.730346 (E_RNA) where: Base-Base interactions energy: -287.891 where: short stacking energy: -283.109 Base-Backbone interact. energy: -1.104 local terms energy: -514.735598 where: bonds (distance) C4'-P energy: -142.699 bonds (distance) P-C4' energy: -159.270 flat angles C4'-P-C4' energy: -120.431 flat angles P-C4'-P energy: -70.010 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -752.362270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.362270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.362270 (E_RNA) where: Base-Base interactions energy: -244.268 where: short stacking energy: -224.600 Base-Backbone interact. energy: 0.584 local terms energy: -508.677753 where: bonds (distance) C4'-P energy: -141.344 bonds (distance) P-C4' energy: -155.498 flat angles C4'-P-C4' energy: -128.013 flat angles P-C4'-P energy: -75.921 tors. eta vs tors. theta energy: -7.901 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: 4 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -661.898265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.898265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.898265 (E_RNA) where: Base-Base interactions energy: -240.340 where: short stacking energy: -230.222 Base-Backbone interact. energy: -0.910 local terms energy: -420.648080 where: bonds (distance) C4'-P energy: -116.912 bonds (distance) P-C4' energy: -129.978 flat angles C4'-P-C4' energy: -95.255 flat angles P-C4'-P energy: -82.581 tors. eta vs tors. theta energy: 4.079 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: 17 Temperature: 1.350000 Total energy: -616.687165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.687165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.687165 (E_RNA) where: Base-Base interactions energy: -207.375 where: short stacking energy: -187.906 Base-Backbone interact. energy: 5.934 local terms energy: -415.246363 where: bonds (distance) C4'-P energy: -119.414 bonds (distance) P-C4' energy: -147.550 flat angles C4'-P-C4' energy: -89.145 flat angles P-C4'-P energy: -72.923 tors. eta vs tors. theta energy: 13.786 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: 18 Temperature: 0.900000 Total energy: -1251.646331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.646331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.646331 (E_RNA) where: Base-Base interactions energy: -512.738 where: short stacking energy: -507.557 Base-Backbone interact. energy: -0.574 local terms energy: -738.334765 where: bonds (distance) C4'-P energy: -161.866 bonds (distance) P-C4' energy: -167.006 flat angles C4'-P-C4' energy: -169.312 flat angles P-C4'-P energy: -119.407 tors. eta vs tors. theta energy: -120.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -1166.368120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.368120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.368120 (E_RNA) where: Base-Base interactions energy: -501.734 where: short stacking energy: -463.387 Base-Backbone interact. energy: 0.295 local terms energy: -664.928980 where: bonds (distance) C4'-P energy: -152.270 bonds (distance) P-C4' energy: -151.556 flat angles C4'-P-C4' energy: -162.298 flat angles P-C4'-P energy: -107.883 tors. eta vs tors. theta energy: -90.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -1028.452099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.452099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.452099 (E_RNA) where: Base-Base interactions energy: -431.443 where: short stacking energy: -415.540 Base-Backbone interact. energy: -0.956 local terms energy: -596.052794 where: bonds (distance) C4'-P energy: -155.541 bonds (distance) P-C4' energy: -138.763 flat angles C4'-P-C4' energy: -154.762 flat angles P-C4'-P energy: -78.390 tors. eta vs tors. theta energy: -68.597 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: 5 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -904.311748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.311748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.311748 (E_RNA) where: Base-Base interactions energy: -321.677 where: short stacking energy: -304.127 Base-Backbone interact. energy: -0.435 local terms energy: -582.199275 where: bonds (distance) C4'-P energy: -153.782 bonds (distance) P-C4' energy: -159.511 flat angles C4'-P-C4' energy: -117.449 flat angles P-C4'-P energy: -105.131 tors. eta vs tors. theta energy: -46.326 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: 6 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -793.705651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.705651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.705651 (E_RNA) where: Base-Base interactions energy: -285.392 where: short stacking energy: -266.445 Base-Backbone interact. energy: -2.561 local terms energy: -505.753216 where: bonds (distance) C4'-P energy: -133.192 bonds (distance) P-C4' energy: -159.028 flat angles C4'-P-C4' energy: -136.147 flat angles P-C4'-P energy: -58.148 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -733.631132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.631132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.631132 (E_RNA) where: Base-Base interactions energy: -263.168 where: short stacking energy: -233.989 Base-Backbone interact. energy: -1.383 local terms energy: -469.080933 where: bonds (distance) C4'-P energy: -136.947 bonds (distance) P-C4' energy: -155.396 flat angles C4'-P-C4' energy: -112.347 flat angles P-C4'-P energy: -54.983 tors. eta vs tors. theta energy: -9.408 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: 4 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -624.221191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.221191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.221191 (E_RNA) where: Base-Base interactions energy: -191.279 where: short stacking energy: -189.808 Base-Backbone interact. energy: -0.022 local terms energy: -432.919990 where: bonds (distance) C4'-P energy: -138.085 bonds (distance) P-C4' energy: -136.740 flat angles C4'-P-C4' energy: -106.400 flat angles P-C4'-P energy: -48.488 tors. eta vs tors. theta energy: -3.207 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: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -590.300048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.300048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.300048 (E_RNA) where: Base-Base interactions energy: -180.688 where: short stacking energy: -161.045 Base-Backbone interact. energy: -2.887 local terms energy: -406.725375 where: bonds (distance) C4'-P energy: -124.585 bonds (distance) P-C4' energy: -145.867 flat angles C4'-P-C4' energy: -98.977 flat angles P-C4'-P energy: -49.264 tors. eta vs tors. theta energy: 11.969 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: 19 Temperature: 0.900000 Total energy: -1221.629222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.629222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.629222 (E_RNA) where: Base-Base interactions energy: -497.297 where: short stacking energy: -482.499 Base-Backbone interact. energy: -0.439 local terms energy: -723.892466 where: bonds (distance) C4'-P energy: -160.954 bonds (distance) P-C4' energy: -166.270 flat angles C4'-P-C4' energy: -166.801 flat angles P-C4'-P energy: -115.272 tors. eta vs tors. theta energy: -114.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -1153.954541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.954541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.954541 (E_RNA) where: Base-Base interactions energy: -468.237 where: short stacking energy: -437.560 Base-Backbone interact. energy: -0.431 local terms energy: -685.286138 where: bonds (distance) C4'-P energy: -164.063 bonds (distance) P-C4' energy: -157.020 flat angles C4'-P-C4' energy: -155.976 flat angles P-C4'-P energy: -109.096 tors. eta vs tors. theta energy: -99.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -1043.558845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.558845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.558845 (E_RNA) where: Base-Base interactions energy: -380.262 where: short stacking energy: -375.924 Base-Backbone interact. energy: -0.652 local terms energy: -662.644464 where: bonds (distance) C4'-P energy: -156.314 bonds (distance) P-C4' energy: -162.961 flat angles C4'-P-C4' energy: -149.438 flat angles P-C4'-P energy: -106.017 tors. eta vs tors. theta energy: -87.914 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: 5 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -897.702294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.702294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.702294 (E_RNA) where: Base-Base interactions energy: -326.536 where: short stacking energy: -311.101 Base-Backbone interact. energy: -0.253 local terms energy: -570.913503 where: bonds (distance) C4'-P energy: -148.459 bonds (distance) P-C4' energy: -158.583 flat angles C4'-P-C4' energy: -134.591 flat angles P-C4'-P energy: -85.557 tors. eta vs tors. theta energy: -43.723 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: 6 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -785.857667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.857667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.857667 (E_RNA) where: Base-Base interactions energy: -259.401 where: short stacking energy: -243.904 Base-Backbone interact. energy: 6.565 local terms energy: -533.021304 where: bonds (distance) C4'-P energy: -151.646 bonds (distance) P-C4' energy: -147.761 flat angles C4'-P-C4' energy: -139.629 flat angles P-C4'-P energy: -78.172 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -722.867566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.867566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.867566 (E_RNA) where: Base-Base interactions energy: -250.261 where: short stacking energy: -231.197 Base-Backbone interact. energy: 1.148 local terms energy: -473.755138 where: bonds (distance) C4'-P energy: -124.080 bonds (distance) P-C4' energy: -151.312 flat angles C4'-P-C4' energy: -118.298 flat angles P-C4'-P energy: -67.107 tors. eta vs tors. theta energy: -12.958 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: 4 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -645.628722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.628722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.628722 (E_RNA) where: Base-Base interactions energy: -201.102 where: short stacking energy: -182.576 Base-Backbone interact. energy: 1.943 local terms energy: -446.470496 where: bonds (distance) C4'-P energy: -138.320 bonds (distance) P-C4' energy: -137.762 flat angles C4'-P-C4' energy: -111.845 flat angles P-C4'-P energy: -74.350 tors. eta vs tors. theta energy: 15.806 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: 19 Temperature: 1.350000 Total energy: -545.050855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.050855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.050855 (E_RNA) where: Base-Base interactions energy: -156.687 where: short stacking energy: -149.200 Base-Backbone interact. energy: 2.812 local terms energy: -391.175484 where: bonds (distance) C4'-P energy: -126.051 bonds (distance) P-C4' energy: -128.336 flat angles C4'-P-C4' energy: -113.243 flat angles P-C4'-P energy: -47.903 tors. eta vs tors. theta energy: 24.357 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: 20 Temperature: 0.900000 Total energy: -1277.369230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.369230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.369230 (E_RNA) where: Base-Base interactions energy: -559.253 where: short stacking energy: -540.595 Base-Backbone interact. energy: -0.310 local terms energy: -717.806108 where: bonds (distance) C4'-P energy: -165.572 bonds (distance) P-C4' energy: -163.816 flat angles C4'-P-C4' energy: -171.010 flat angles P-C4'-P energy: -95.454 tors. eta vs tors. theta energy: -121.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -1176.350922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.350922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.350922 (E_RNA) where: Base-Base interactions energy: -505.997 where: short stacking energy: -463.217 Base-Backbone interact. energy: 0.655 local terms energy: -671.008781 where: bonds (distance) C4'-P energy: -144.315 bonds (distance) P-C4' energy: -149.685 flat angles C4'-P-C4' energy: -169.813 flat angles P-C4'-P energy: -108.938 tors. eta vs tors. theta energy: -98.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -1030.666342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.666342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.666342 (E_RNA) where: Base-Base interactions energy: -402.391 where: short stacking energy: -402.061 Base-Backbone interact. energy: 0.755 local terms energy: -629.030843 where: bonds (distance) C4'-P energy: -159.384 bonds (distance) P-C4' energy: -167.494 flat angles C4'-P-C4' energy: -153.889 flat angles P-C4'-P energy: -76.864 tors. eta vs tors. theta energy: -71.400 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: 5 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -866.417881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.417881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.417881 (E_RNA) where: Base-Base interactions energy: -335.540 where: short stacking energy: -316.106 Base-Backbone interact. energy: 5.546 local terms energy: -536.424617 where: bonds (distance) C4'-P energy: -146.373 bonds (distance) P-C4' energy: -147.506 flat angles C4'-P-C4' energy: -135.298 flat angles P-C4'-P energy: -73.093 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -786.081135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.081135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.081135 (E_RNA) where: Base-Base interactions energy: -260.069 where: short stacking energy: -239.191 Base-Backbone interact. energy: -2.559 local terms energy: -523.453143 where: bonds (distance) C4'-P energy: -138.572 bonds (distance) P-C4' energy: -147.409 flat angles C4'-P-C4' energy: -130.768 flat angles P-C4'-P energy: -76.688 tors. eta vs tors. theta energy: -30.017 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: 20 Temperature: 1.221429 Total energy: -717.930957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.930957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.930957 (E_RNA) where: Base-Base interactions energy: -236.109 where: short stacking energy: -218.950 Base-Backbone interact. energy: -2.909 local terms energy: -478.912502 where: bonds (distance) C4'-P energy: -135.710 bonds (distance) P-C4' energy: -139.510 flat angles C4'-P-C4' energy: -123.950 flat angles P-C4'-P energy: -85.139 tors. eta vs tors. theta energy: 5.396 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: 20 Temperature: 1.285714 Total energy: -627.463848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.463848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.463848 (E_RNA) where: Base-Base interactions energy: -218.333 where: short stacking energy: -204.731 Base-Backbone interact. energy: 1.700 local terms energy: -410.831029 where: bonds (distance) C4'-P energy: -120.839 bonds (distance) P-C4' energy: -136.427 flat angles C4'-P-C4' energy: -100.354 flat angles P-C4'-P energy: -66.757 tors. eta vs tors. theta energy: 13.546 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: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -556.079042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.079042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.079042 (E_RNA) where: Base-Base interactions energy: -172.128 where: short stacking energy: -161.892 Base-Backbone interact. energy: 2.912 local terms energy: -386.862604 where: bonds (distance) C4'-P energy: -118.494 bonds (distance) P-C4' energy: -141.518 flat angles C4'-P-C4' energy: -103.721 flat angles P-C4'-P energy: -49.643 tors. eta vs tors. theta energy: 26.514 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: 21 Temperature: 0.900000 Total energy: -1241.592607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.592607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.592607 (E_RNA) where: Base-Base interactions energy: -528.026 where: short stacking energy: -512.384 Base-Backbone interact. energy: -0.070 local terms energy: -713.495902 where: bonds (distance) C4'-P energy: -149.939 bonds (distance) P-C4' energy: -178.076 flat angles C4'-P-C4' energy: -167.739 flat angles P-C4'-P energy: -92.180 tors. eta vs tors. theta energy: -125.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -1096.381355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.381355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.381355 (E_RNA) where: Base-Base interactions energy: -436.399 where: short stacking energy: -384.988 Base-Backbone interact. energy: -0.109 local terms energy: -659.873067 where: bonds (distance) C4'-P energy: -151.403 bonds (distance) P-C4' energy: -165.865 flat angles C4'-P-C4' energy: -161.406 flat angles P-C4'-P energy: -107.115 tors. eta vs tors. theta energy: -74.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -998.665109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.665109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.665109 (E_RNA) where: Base-Base interactions energy: -384.324 where: short stacking energy: -372.758 Base-Backbone interact. energy: 0.882 local terms energy: -615.223645 where: bonds (distance) C4'-P energy: -149.706 bonds (distance) P-C4' energy: -144.103 flat angles C4'-P-C4' energy: -149.524 flat angles P-C4'-P energy: -99.207 tors. eta vs tors. theta energy: -72.683 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: 5 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -894.398180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.398180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.398180 (E_RNA) where: Base-Base interactions energy: -333.717 where: short stacking energy: -319.438 Base-Backbone interact. energy: 1.466 local terms energy: -562.147711 where: bonds (distance) C4'-P energy: -156.185 bonds (distance) P-C4' energy: -157.337 flat angles C4'-P-C4' energy: -131.255 flat angles P-C4'-P energy: -91.927 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -788.887942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.887942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.887942 (E_RNA) where: Base-Base interactions energy: -283.804 where: short stacking energy: -254.464 Base-Backbone interact. energy: 4.753 local terms energy: -509.836933 where: bonds (distance) C4'-P energy: -140.757 bonds (distance) P-C4' energy: -163.301 flat angles C4'-P-C4' energy: -128.496 flat angles P-C4'-P energy: -74.169 tors. eta vs tors. theta energy: -3.115 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: 21 Temperature: 1.221429 Total energy: -777.524711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.524711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.524711 (E_RNA) where: Base-Base interactions energy: -291.927 where: short stacking energy: -276.918 Base-Backbone interact. energy: -1.546 local terms energy: -484.050959 where: bonds (distance) C4'-P energy: -127.199 bonds (distance) P-C4' energy: -134.250 flat angles C4'-P-C4' energy: -131.907 flat angles P-C4'-P energy: -68.107 tors. eta vs tors. theta energy: -22.589 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: 21 Temperature: 1.285714 Total energy: -656.546705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.546705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.546705 (E_RNA) where: Base-Base interactions energy: -222.405 where: short stacking energy: -209.242 Base-Backbone interact. energy: 2.435 local terms energy: -436.576754 where: bonds (distance) C4'-P energy: -123.066 bonds (distance) P-C4' energy: -148.734 flat angles C4'-P-C4' energy: -102.474 flat angles P-C4'-P energy: -63.534 tors. eta vs tors. theta energy: 1.231 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: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -571.668564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.668564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.668564 (E_RNA) where: Base-Base interactions energy: -191.864 where: short stacking energy: -171.685 Base-Backbone interact. energy: 0.462 local terms energy: -380.266692 where: bonds (distance) C4'-P energy: -121.963 bonds (distance) P-C4' energy: -126.427 flat angles C4'-P-C4' energy: -86.628 flat angles P-C4'-P energy: -64.473 tors. eta vs tors. theta energy: 19.225 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: 22 Temperature: 0.900000 Total energy: -1266.398028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.398028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.398028 (E_RNA) where: Base-Base interactions energy: -554.993 where: short stacking energy: -528.952 Base-Backbone interact. energy: -0.576 local terms energy: -710.829735 where: bonds (distance) C4'-P energy: -168.053 bonds (distance) P-C4' energy: -156.061 flat angles C4'-P-C4' energy: -159.148 flat angles P-C4'-P energy: -110.789 tors. eta vs tors. theta energy: -116.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -1120.927812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.927812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.927812 (E_RNA) where: Base-Base interactions energy: -465.057 where: short stacking energy: -432.244 Base-Backbone interact. energy: 1.241 local terms energy: -657.111566 where: bonds (distance) C4'-P energy: -141.780 bonds (distance) P-C4' energy: -158.967 flat angles C4'-P-C4' energy: -153.596 flat angles P-C4'-P energy: -108.288 tors. eta vs tors. theta energy: -94.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -987.230010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.230010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.230010 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -352.943 Base-Backbone interact. energy: -1.675 local terms energy: -600.107115 where: bonds (distance) C4'-P energy: -150.740 bonds (distance) P-C4' energy: -160.773 flat angles C4'-P-C4' energy: -131.265 flat angles P-C4'-P energy: -82.194 tors. eta vs tors. theta energy: -75.135 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: 5 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -834.879180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.879180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.879180 (E_RNA) where: Base-Base interactions energy: -285.079 where: short stacking energy: -273.318 Base-Backbone interact. energy: 1.496 local terms energy: -551.296143 where: bonds (distance) C4'-P energy: -141.834 bonds (distance) P-C4' energy: -152.420 flat angles C4'-P-C4' energy: -142.497 flat angles P-C4'-P energy: -95.670 tors. eta vs tors. theta energy: -18.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -801.465430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.465430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.465430 (E_RNA) where: Base-Base interactions energy: -298.086 where: short stacking energy: -247.716 Base-Backbone interact. energy: -1.188 local terms energy: -502.191141 where: bonds (distance) C4'-P energy: -146.233 bonds (distance) P-C4' energy: -138.385 flat angles C4'-P-C4' energy: -117.843 flat angles P-C4'-P energy: -74.899 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -711.713619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.713619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.713619 (E_RNA) where: Base-Base interactions energy: -227.141 where: short stacking energy: -200.746 Base-Backbone interact. energy: -1.925 local terms energy: -482.647706 where: bonds (distance) C4'-P energy: -146.104 bonds (distance) P-C4' energy: -129.825 flat angles C4'-P-C4' energy: -134.528 flat angles P-C4'-P energy: -72.661 tors. eta vs tors. theta energy: 0.470 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: 4 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -633.809367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.809367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.809367 (E_RNA) where: Base-Base interactions energy: -190.923 where: short stacking energy: -177.658 Base-Backbone interact. energy: 3.159 local terms energy: -446.045231 where: bonds (distance) C4'-P energy: -146.116 bonds (distance) P-C4' energy: -147.040 flat angles C4'-P-C4' energy: -115.160 flat angles P-C4'-P energy: -59.003 tors. eta vs tors. theta energy: 21.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -580.753673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.753673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.753673 (E_RNA) where: Base-Base interactions energy: -184.040 where: short stacking energy: -169.353 Base-Backbone interact. energy: -2.060 local terms energy: -394.653678 where: bonds (distance) C4'-P energy: -120.482 bonds (distance) P-C4' energy: -121.547 flat angles C4'-P-C4' energy: -111.068 flat angles P-C4'-P energy: -55.651 tors. eta vs tors. theta energy: 14.095 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: 23 Temperature: 0.900000 Total energy: -1301.260206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.260206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.260206 (E_RNA) where: Base-Base interactions energy: -569.750 where: short stacking energy: -535.802 Base-Backbone interact. energy: 0.103 local terms energy: -731.612639 where: bonds (distance) C4'-P energy: -169.052 bonds (distance) P-C4' energy: -160.955 flat angles C4'-P-C4' energy: -157.644 flat angles P-C4'-P energy: -103.419 tors. eta vs tors. theta energy: -140.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -1122.922325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.922325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.922325 (E_RNA) where: Base-Base interactions energy: -464.487 where: short stacking energy: -413.677 Base-Backbone interact. energy: 2.232 local terms energy: -660.666769 where: bonds (distance) C4'-P energy: -152.051 bonds (distance) P-C4' energy: -178.688 flat angles C4'-P-C4' energy: -156.283 flat angles P-C4'-P energy: -103.594 tors. eta vs tors. theta energy: -70.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -1013.608100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.608100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.608100 (E_RNA) where: Base-Base interactions energy: -426.973 where: short stacking energy: -391.768 Base-Backbone interact. energy: -0.275 local terms energy: -586.360462 where: bonds (distance) C4'-P energy: -147.661 bonds (distance) P-C4' energy: -151.694 flat angles C4'-P-C4' energy: -147.416 flat angles P-C4'-P energy: -77.533 tors. eta vs tors. theta energy: -62.056 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: 5 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -901.724359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.724359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.724359 (E_RNA) where: Base-Base interactions energy: -352.699 where: short stacking energy: -319.654 Base-Backbone interact. energy: -1.710 local terms energy: -547.315445 where: bonds (distance) C4'-P energy: -151.962 bonds (distance) P-C4' energy: -134.913 flat angles C4'-P-C4' energy: -130.871 flat angles P-C4'-P energy: -87.106 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -805.369348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.369348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.369348 (E_RNA) where: Base-Base interactions energy: -303.405 where: short stacking energy: -246.893 Base-Backbone interact. energy: 1.274 local terms energy: -503.238197 where: bonds (distance) C4'-P energy: -137.068 bonds (distance) P-C4' energy: -147.277 flat angles C4'-P-C4' energy: -139.379 flat angles P-C4'-P energy: -76.021 tors. eta vs tors. theta energy: -3.493 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: 23 Temperature: 1.221429 Total energy: -725.022500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.022500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.022500 (E_RNA) where: Base-Base interactions energy: -241.700 where: short stacking energy: -210.916 Base-Backbone interact. energy: -2.191 local terms energy: -481.131457 where: bonds (distance) C4'-P energy: -121.471 bonds (distance) P-C4' energy: -150.922 flat angles C4'-P-C4' energy: -127.277 flat angles P-C4'-P energy: -72.778 tors. eta vs tors. theta energy: -8.684 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: 4 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -699.189487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.189487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.189487 (E_RNA) where: Base-Base interactions energy: -233.331 where: short stacking energy: -223.739 Base-Backbone interact. energy: -1.421 local terms energy: -464.437201 where: bonds (distance) C4'-P energy: -138.117 bonds (distance) P-C4' energy: -142.282 flat angles C4'-P-C4' energy: -123.871 flat angles P-C4'-P energy: -58.011 tors. eta vs tors. theta energy: -2.156 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: 23 Temperature: 1.350000 Total energy: -579.165666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.165666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.165666 (E_RNA) where: Base-Base interactions energy: -195.619 where: short stacking energy: -186.640 Base-Backbone interact. energy: -2.904 local terms energy: -380.642776 where: bonds (distance) C4'-P energy: -98.995 bonds (distance) P-C4' energy: -141.471 flat angles C4'-P-C4' energy: -104.153 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: 3.852 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: 24 Temperature: 0.900000 Total energy: -1311.373803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.373803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.373803 (E_RNA) where: Base-Base interactions energy: -560.793 where: short stacking energy: -533.073 Base-Backbone interact. energy: 0.071 local terms energy: -750.651766 where: bonds (distance) C4'-P energy: -174.446 bonds (distance) P-C4' energy: -160.929 flat angles C4'-P-C4' energy: -172.399 flat angles P-C4'-P energy: -112.462 tors. eta vs tors. theta energy: -130.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -1133.279176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.279176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.279176 (E_RNA) where: Base-Base interactions energy: -466.391 where: short stacking energy: -434.083 Base-Backbone interact. energy: 0.466 local terms energy: -667.355066 where: bonds (distance) C4'-P energy: -158.476 bonds (distance) P-C4' energy: -167.641 flat angles C4'-P-C4' energy: -152.632 flat angles P-C4'-P energy: -102.902 tors. eta vs tors. theta energy: -85.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -994.084306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.084306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.084306 (E_RNA) where: Base-Base interactions energy: -405.651 where: short stacking energy: -366.205 Base-Backbone interact. energy: -0.784 local terms energy: -587.649100 where: bonds (distance) C4'-P energy: -145.949 bonds (distance) P-C4' energy: -159.974 flat angles C4'-P-C4' energy: -142.702 flat angles P-C4'-P energy: -86.450 tors. eta vs tors. theta energy: -52.574 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: 5 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -901.787288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.787288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.787288 (E_RNA) where: Base-Base interactions energy: -331.427 where: short stacking energy: -315.156 Base-Backbone interact. energy: -1.176 local terms energy: -569.184687 where: bonds (distance) C4'-P energy: -163.078 bonds (distance) P-C4' energy: -158.893 flat angles C4'-P-C4' energy: -132.962 flat angles P-C4'-P energy: -77.355 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -819.887912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.887912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.887912 (E_RNA) where: Base-Base interactions energy: -300.572 where: short stacking energy: -272.347 Base-Backbone interact. energy: -3.321 local terms energy: -515.994963 where: bonds (distance) C4'-P energy: -134.219 bonds (distance) P-C4' energy: -133.858 flat angles C4'-P-C4' energy: -142.306 flat angles P-C4'-P energy: -85.998 tors. eta vs tors. theta energy: -19.614 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: 24 Temperature: 1.221429 Total energy: -690.370730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.370730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.370730 (E_RNA) where: Base-Base interactions energy: -225.483 where: short stacking energy: -204.212 Base-Backbone interact. energy: -0.362 local terms energy: -464.525425 where: bonds (distance) C4'-P energy: -124.654 bonds (distance) P-C4' energy: -146.644 flat angles C4'-P-C4' energy: -122.364 flat angles P-C4'-P energy: -85.364 tors. eta vs tors. theta energy: 14.500 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: 4 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -672.203193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.203193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.203193 (E_RNA) where: Base-Base interactions energy: -236.747 where: short stacking energy: -224.136 Base-Backbone interact. energy: 0.092 local terms energy: -435.548444 where: bonds (distance) C4'-P energy: -142.725 bonds (distance) P-C4' energy: -139.444 flat angles C4'-P-C4' energy: -104.328 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -4.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -579.454748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.454748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.454748 (E_RNA) where: Base-Base interactions energy: -171.905 where: short stacking energy: -145.538 Base-Backbone interact. energy: 0.061 local terms energy: -407.610961 where: bonds (distance) C4'-P energy: -140.029 bonds (distance) P-C4' energy: -135.624 flat angles C4'-P-C4' energy: -108.002 flat angles P-C4'-P energy: -63.202 tors. eta vs tors. theta energy: 39.245 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: 25 Temperature: 0.900000 Total energy: -1272.198076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.198076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.198076 (E_RNA) where: Base-Base interactions energy: -533.366 where: short stacking energy: -515.941 Base-Backbone interact. energy: 1.402 local terms energy: -740.233749 where: bonds (distance) C4'-P energy: -169.728 bonds (distance) P-C4' energy: -173.929 flat angles C4'-P-C4' energy: -146.683 flat angles P-C4'-P energy: -111.285 tors. eta vs tors. theta energy: -138.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -1107.500226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.500226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.500226 (E_RNA) where: Base-Base interactions energy: -454.296 where: short stacking energy: -430.338 Base-Backbone interact. energy: -2.317 local terms energy: -650.887073 where: bonds (distance) C4'-P energy: -153.029 bonds (distance) P-C4' energy: -155.046 flat angles C4'-P-C4' energy: -167.865 flat angles P-C4'-P energy: -87.491 tors. eta vs tors. theta energy: -87.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -977.361461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.361461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.361461 (E_RNA) where: Base-Base interactions energy: -381.685 where: short stacking energy: -359.309 Base-Backbone interact. energy: -1.613 local terms energy: -594.063015 where: bonds (distance) C4'-P energy: -149.475 bonds (distance) P-C4' energy: -143.440 flat angles C4'-P-C4' energy: -151.040 flat angles P-C4'-P energy: -102.402 tors. eta vs tors. theta energy: -47.706 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: 5 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -906.122082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.122082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.122082 (E_RNA) where: Base-Base interactions energy: -367.807 where: short stacking energy: -356.855 Base-Backbone interact. energy: 1.436 local terms energy: -539.751284 where: bonds (distance) C4'-P energy: -147.889 bonds (distance) P-C4' energy: -141.229 flat angles C4'-P-C4' energy: -136.380 flat angles P-C4'-P energy: -62.289 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -779.651488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.651488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.651488 (E_RNA) where: Base-Base interactions energy: -303.007 where: short stacking energy: -261.671 Base-Backbone interact. energy: 3.525 local terms energy: -480.169308 where: bonds (distance) C4'-P energy: -134.659 bonds (distance) P-C4' energy: -158.360 flat angles C4'-P-C4' energy: -107.430 flat angles P-C4'-P energy: -63.851 tors. eta vs tors. theta energy: -15.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -701.698885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.698885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.698885 (E_RNA) where: Base-Base interactions energy: -204.539 where: short stacking energy: -185.575 Base-Backbone interact. energy: -0.852 local terms energy: -496.307625 where: bonds (distance) C4'-P energy: -141.132 bonds (distance) P-C4' energy: -146.951 flat angles C4'-P-C4' energy: -126.212 flat angles P-C4'-P energy: -85.889 tors. eta vs tors. theta energy: 3.876 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: 6 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -644.424329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.424329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.424329 (E_RNA) where: Base-Base interactions energy: -224.539 where: short stacking energy: -206.288 Base-Backbone interact. energy: -1.255 local terms energy: -418.629986 where: bonds (distance) C4'-P energy: -122.952 bonds (distance) P-C4' energy: -133.818 flat angles C4'-P-C4' energy: -97.934 flat angles P-C4'-P energy: -73.618 tors. eta vs tors. theta energy: 9.692 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: 25 Temperature: 1.350000 Total energy: -566.007856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.007856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.007856 (E_RNA) where: Base-Base interactions energy: -179.977 where: short stacking energy: -158.110 Base-Backbone interact. energy: -2.687 local terms energy: -383.343348 where: bonds (distance) C4'-P energy: -126.596 bonds (distance) P-C4' energy: -126.743 flat angles C4'-P-C4' energy: -116.090 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: 26.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1286.556520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.556520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.556520 (E_RNA) where: Base-Base interactions energy: -559.979 where: short stacking energy: -544.463 Base-Backbone interact. energy: -0.340 local terms energy: -726.237779 where: bonds (distance) C4'-P energy: -157.282 bonds (distance) P-C4' energy: -167.897 flat angles C4'-P-C4' energy: -165.313 flat angles P-C4'-P energy: -100.395 tors. eta vs tors. theta energy: -135.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -1166.862041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.862041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.862041 (E_RNA) where: Base-Base interactions energy: -496.125 where: short stacking energy: -454.665 Base-Backbone interact. energy: -1.951 local terms energy: -668.786668 where: bonds (distance) C4'-P energy: -168.703 bonds (distance) P-C4' energy: -157.293 flat angles C4'-P-C4' energy: -172.174 flat angles P-C4'-P energy: -95.444 tors. eta vs tors. theta energy: -75.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -983.653852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.653852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.653852 (E_RNA) where: Base-Base interactions energy: -374.376 where: short stacking energy: -362.441 Base-Backbone interact. energy: 1.924 local terms energy: -611.201444 where: bonds (distance) C4'-P energy: -151.553 bonds (distance) P-C4' energy: -155.874 flat angles C4'-P-C4' energy: -153.475 flat angles P-C4'-P energy: -92.222 tors. eta vs tors. theta energy: -58.077 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: 5 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -860.798194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.798194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.798194 (E_RNA) where: Base-Base interactions energy: -313.619 where: short stacking energy: -290.188 Base-Backbone interact. energy: -0.974 local terms energy: -546.205398 where: bonds (distance) C4'-P energy: -138.820 bonds (distance) P-C4' energy: -155.988 flat angles C4'-P-C4' energy: -143.816 flat angles P-C4'-P energy: -76.430 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -778.727682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.727682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.727682 (E_RNA) where: Base-Base interactions energy: -270.000 where: short stacking energy: -241.235 Base-Backbone interact. energy: -0.954 local terms energy: -507.772770 where: bonds (distance) C4'-P energy: -143.694 bonds (distance) P-C4' energy: -149.567 flat angles C4'-P-C4' energy: -118.131 flat angles P-C4'-P energy: -92.416 tors. eta vs tors. theta energy: -3.966 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: 4 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -713.065046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.065046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.065046 (E_RNA) where: Base-Base interactions energy: -238.616 where: short stacking energy: -214.047 Base-Backbone interact. energy: -2.668 local terms energy: -471.780879 where: bonds (distance) C4'-P energy: -135.352 bonds (distance) P-C4' energy: -139.043 flat angles C4'-P-C4' energy: -123.597 flat angles P-C4'-P energy: -71.725 tors. eta vs tors. theta energy: -2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -588.024740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.024740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.024740 (E_RNA) where: Base-Base interactions energy: -176.928 where: short stacking energy: -171.436 Base-Backbone interact. energy: 0.301 local terms energy: -411.397178 where: bonds (distance) C4'-P energy: -126.478 bonds (distance) P-C4' energy: -128.333 flat angles C4'-P-C4' energy: -108.910 flat angles P-C4'-P energy: -75.147 tors. eta vs tors. theta energy: 27.472 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: 26 Temperature: 1.350000 Total energy: -534.442550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.442550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.442550 (E_RNA) where: Base-Base interactions energy: -131.911 where: short stacking energy: -126.561 Base-Backbone interact. energy: -1.440 local terms energy: -401.091548 where: bonds (distance) C4'-P energy: -121.591 bonds (distance) P-C4' energy: -140.024 flat angles C4'-P-C4' energy: -107.704 flat angles P-C4'-P energy: -82.448 tors. eta vs tors. theta energy: 50.676 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: 27 Temperature: 0.900000 Total energy: -1263.291550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.291550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.291550 (E_RNA) where: Base-Base interactions energy: -531.408 where: short stacking energy: -512.134 Base-Backbone interact. energy: -0.601 local terms energy: -731.282696 where: bonds (distance) C4'-P energy: -154.920 bonds (distance) P-C4' energy: -166.463 flat angles C4'-P-C4' energy: -165.449 flat angles P-C4'-P energy: -107.412 tors. eta vs tors. theta energy: -137.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -1136.130979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.130979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.130979 (E_RNA) where: Base-Base interactions energy: -470.993 where: short stacking energy: -417.562 Base-Backbone interact. energy: 0.062 local terms energy: -665.200161 where: bonds (distance) C4'-P energy: -157.970 bonds (distance) P-C4' energy: -159.121 flat angles C4'-P-C4' energy: -150.438 flat angles P-C4'-P energy: -117.084 tors. eta vs tors. theta energy: -80.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -970.398665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.398665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.398665 (E_RNA) where: Base-Base interactions energy: -384.218 where: short stacking energy: -371.350 Base-Backbone interact. energy: -0.905 local terms energy: -585.275664 where: bonds (distance) C4'-P energy: -140.512 bonds (distance) P-C4' energy: -146.671 flat angles C4'-P-C4' energy: -156.898 flat angles P-C4'-P energy: -88.251 tors. eta vs tors. theta energy: -52.944 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: 5 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -842.875191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.875191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.875191 (E_RNA) where: Base-Base interactions energy: -308.112 where: short stacking energy: -291.101 Base-Backbone interact. energy: -0.929 local terms energy: -533.834135 where: bonds (distance) C4'-P energy: -145.604 bonds (distance) P-C4' energy: -150.082 flat angles C4'-P-C4' energy: -119.987 flat angles P-C4'-P energy: -90.456 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -828.646439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.646439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.646439 (E_RNA) where: Base-Base interactions energy: -299.278 where: short stacking energy: -274.242 Base-Backbone interact. energy: -3.176 local terms energy: -526.192822 where: bonds (distance) C4'-P energy: -114.582 bonds (distance) P-C4' energy: -140.266 flat angles C4'-P-C4' energy: -144.907 flat angles P-C4'-P energy: -84.237 tors. eta vs tors. theta energy: -42.201 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: 4 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -722.830515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.830515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.830515 (E_RNA) where: Base-Base interactions energy: -237.094 where: short stacking energy: -227.436 Base-Backbone interact. energy: -0.082 local terms energy: -485.654112 where: bonds (distance) C4'-P energy: -131.918 bonds (distance) P-C4' energy: -146.935 flat angles C4'-P-C4' energy: -119.674 flat angles P-C4'-P energy: -78.094 tors. eta vs tors. theta energy: -9.032 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: 6 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -592.161969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.161969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.161969 (E_RNA) where: Base-Base interactions energy: -185.226 where: short stacking energy: -178.972 Base-Backbone interact. energy: 2.350 local terms energy: -409.286073 where: bonds (distance) C4'-P energy: -125.185 bonds (distance) P-C4' energy: -142.879 flat angles C4'-P-C4' energy: -110.286 flat angles P-C4'-P energy: -58.911 tors. eta vs tors. theta energy: 27.975 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: 27 Temperature: 1.350000 Total energy: -578.602104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.602104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.602104 (E_RNA) where: Base-Base interactions energy: -205.951 where: short stacking energy: -183.688 Base-Backbone interact. energy: -4.703 local terms energy: -367.948699 where: bonds (distance) C4'-P energy: -116.485 bonds (distance) P-C4' energy: -132.892 flat angles C4'-P-C4' energy: -115.375 flat angles P-C4'-P energy: -48.506 tors. eta vs tors. theta energy: 45.310 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: 28 Temperature: 0.900000 Total energy: -1264.534672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.534672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.534672 (E_RNA) where: Base-Base interactions energy: -558.264 where: short stacking energy: -536.753 Base-Backbone interact. energy: -0.801 local terms energy: -705.469242 where: bonds (distance) C4'-P energy: -151.496 bonds (distance) P-C4' energy: -168.214 flat angles C4'-P-C4' energy: -154.544 flat angles P-C4'-P energy: -100.780 tors. eta vs tors. theta energy: -130.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -1155.065559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.065559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.065559 (E_RNA) where: Base-Base interactions energy: -483.472 where: short stacking energy: -442.547 Base-Backbone interact. energy: 1.613 local terms energy: -673.205874 where: bonds (distance) C4'-P energy: -154.205 bonds (distance) P-C4' energy: -159.354 flat angles C4'-P-C4' energy: -150.377 flat angles P-C4'-P energy: -99.115 tors. eta vs tors. theta energy: -110.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -991.419136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.419136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.419136 (E_RNA) where: Base-Base interactions energy: -406.239 where: short stacking energy: -371.157 Base-Backbone interact. energy: -0.108 local terms energy: -585.072505 where: bonds (distance) C4'-P energy: -158.902 bonds (distance) P-C4' energy: -151.110 flat angles C4'-P-C4' energy: -134.684 flat angles P-C4'-P energy: -76.829 tors. eta vs tors. theta energy: -63.548 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: 5 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -879.749817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.749817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.749817 (E_RNA) where: Base-Base interactions energy: -325.368 where: short stacking energy: -282.398 Base-Backbone interact. energy: 0.121 local terms energy: -554.502137 where: bonds (distance) C4'-P energy: -155.466 bonds (distance) P-C4' energy: -154.051 flat angles C4'-P-C4' energy: -131.287 flat angles P-C4'-P energy: -73.222 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -809.185475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.185475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.185475 (E_RNA) where: Base-Base interactions energy: -279.643 where: short stacking energy: -246.914 Base-Backbone interact. energy: 2.008 local terms energy: -531.550617 where: bonds (distance) C4'-P energy: -141.113 bonds (distance) P-C4' energy: -165.264 flat angles C4'-P-C4' energy: -132.066 flat angles P-C4'-P energy: -73.373 tors. eta vs tors. theta energy: -19.736 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: 4 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -709.528958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.528958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.528958 (E_RNA) where: Base-Base interactions energy: -239.819 where: short stacking energy: -231.746 Base-Backbone interact. energy: 1.287 local terms energy: -470.997259 where: bonds (distance) C4'-P energy: -139.966 bonds (distance) P-C4' energy: -157.227 flat angles C4'-P-C4' energy: -101.361 flat angles P-C4'-P energy: -62.063 tors. eta vs tors. theta energy: -10.381 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: 6 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -708.783837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.783837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.783837 (E_RNA) where: Base-Base interactions energy: -248.927 where: short stacking energy: -233.465 Base-Backbone interact. energy: 1.175 local terms energy: -461.032505 where: bonds (distance) C4'-P energy: -117.468 bonds (distance) P-C4' energy: -132.263 flat angles C4'-P-C4' energy: -130.398 flat angles P-C4'-P energy: -86.204 tors. eta vs tors. theta energy: 5.300 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: 28 Temperature: 1.350000 Total energy: -600.311492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.311492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.311492 (E_RNA) where: Base-Base interactions energy: -223.391 where: short stacking energy: -194.289 Base-Backbone interact. energy: -1.649 local terms energy: -375.271234 where: bonds (distance) C4'-P energy: -122.703 bonds (distance) P-C4' energy: -143.015 flat angles C4'-P-C4' energy: -79.730 flat angles P-C4'-P energy: -60.701 tors. eta vs tors. theta energy: 30.877 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: 29 Temperature: 0.900000 Total energy: -1265.706714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.706714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.706714 (E_RNA) where: Base-Base interactions energy: -544.095 where: short stacking energy: -540.026 Base-Backbone interact. energy: 1.085 local terms energy: -722.696114 where: bonds (distance) C4'-P energy: -156.611 bonds (distance) P-C4' energy: -165.847 flat angles C4'-P-C4' energy: -170.885 flat angles P-C4'-P energy: -105.456 tors. eta vs tors. theta energy: -123.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -1208.940408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.940408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.940408 (E_RNA) where: Base-Base interactions energy: -500.808 where: short stacking energy: -479.333 Base-Backbone interact. energy: -0.732 local terms energy: -707.400738 where: bonds (distance) C4'-P energy: -148.495 bonds (distance) P-C4' energy: -168.804 flat angles C4'-P-C4' energy: -167.406 flat angles P-C4'-P energy: -106.225 tors. eta vs tors. theta energy: -116.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -983.151527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.151527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.151527 (E_RNA) where: Base-Base interactions energy: -379.902 where: short stacking energy: -357.477 Base-Backbone interact. energy: 1.611 local terms energy: -604.860215 where: bonds (distance) C4'-P energy: -139.886 bonds (distance) P-C4' energy: -160.408 flat angles C4'-P-C4' energy: -129.424 flat angles P-C4'-P energy: -97.108 tors. eta vs tors. theta energy: -78.034 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: 5 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -894.658981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.658981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.658981 (E_RNA) where: Base-Base interactions energy: -331.969 where: short stacking energy: -302.247 Base-Backbone interact. energy: 6.256 local terms energy: -568.946425 where: bonds (distance) C4'-P energy: -148.862 bonds (distance) P-C4' energy: -165.540 flat angles C4'-P-C4' energy: -130.270 flat angles P-C4'-P energy: -90.655 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -760.462273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.462273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.462273 (E_RNA) where: Base-Base interactions energy: -245.289 where: short stacking energy: -235.015 Base-Backbone interact. energy: -1.796 local terms energy: -513.377210 where: bonds (distance) C4'-P energy: -147.479 bonds (distance) P-C4' energy: -140.241 flat angles C4'-P-C4' energy: -123.370 flat angles P-C4'-P energy: -89.996 tors. eta vs tors. theta energy: -12.291 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: 4 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -700.321655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.321655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.321655 (E_RNA) where: Base-Base interactions energy: -244.036 where: short stacking energy: -224.676 Base-Backbone interact. energy: 1.502 local terms energy: -457.787109 where: bonds (distance) C4'-P energy: -137.924 bonds (distance) P-C4' energy: -127.498 flat angles C4'-P-C4' energy: -122.441 flat angles P-C4'-P energy: -69.453 tors. eta vs tors. theta energy: -0.470 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: 6 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -656.203981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.203981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.203981 (E_RNA) where: Base-Base interactions energy: -207.287 where: short stacking energy: -199.041 Base-Backbone interact. energy: 4.218 local terms energy: -453.135800 where: bonds (distance) C4'-P energy: -128.283 bonds (distance) P-C4' energy: -148.042 flat angles C4'-P-C4' energy: -116.490 flat angles P-C4'-P energy: -67.410 tors. eta vs tors. theta energy: 7.089 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: 29 Temperature: 1.350000 Total energy: -549.074966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.074966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.074966 (E_RNA) where: Base-Base interactions energy: -161.989 where: short stacking energy: -153.546 Base-Backbone interact. energy: 1.308 local terms energy: -388.394027 where: bonds (distance) C4'-P energy: -116.227 bonds (distance) P-C4' energy: -149.460 flat angles C4'-P-C4' energy: -97.183 flat angles P-C4'-P energy: -58.305 tors. eta vs tors. theta energy: 32.780 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: 30 Temperature: 0.900000 Total energy: -1236.189398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.189398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.189398 (E_RNA) where: Base-Base interactions energy: -517.240 where: short stacking energy: -513.516 Base-Backbone interact. energy: 2.038 local terms energy: -720.987841 where: bonds (distance) C4'-P energy: -159.481 bonds (distance) P-C4' energy: -155.592 flat angles C4'-P-C4' energy: -175.467 flat angles P-C4'-P energy: -106.897 tors. eta vs tors. theta energy: -123.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -1234.133149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.133149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.133149 (E_RNA) where: Base-Base interactions energy: -530.454 where: short stacking energy: -494.824 Base-Backbone interact. energy: 1.333 local terms energy: -705.011877 where: bonds (distance) C4'-P energy: -154.102 bonds (distance) P-C4' energy: -155.806 flat angles C4'-P-C4' energy: -157.971 flat angles P-C4'-P energy: -98.112 tors. eta vs tors. theta energy: -139.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -1043.815182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.815182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.815182 (E_RNA) where: Base-Base interactions energy: -400.256 where: short stacking energy: -370.774 Base-Backbone interact. energy: -0.428 local terms energy: -643.131178 where: bonds (distance) C4'-P energy: -160.468 bonds (distance) P-C4' energy: -158.681 flat angles C4'-P-C4' energy: -155.309 flat angles P-C4'-P energy: -95.899 tors. eta vs tors. theta energy: -72.774 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: 5 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -905.275543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.275543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.275543 (E_RNA) where: Base-Base interactions energy: -315.071 where: short stacking energy: -289.992 Base-Backbone interact. energy: 0.056 local terms energy: -590.260270 where: bonds (distance) C4'-P energy: -143.828 bonds (distance) P-C4' energy: -151.625 flat angles C4'-P-C4' energy: -162.069 flat angles P-C4'-P energy: -95.387 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -806.212534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.212534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.212534 (E_RNA) where: Base-Base interactions energy: -304.867 where: short stacking energy: -278.376 Base-Backbone interact. energy: 0.672 local terms energy: -502.017199 where: bonds (distance) C4'-P energy: -154.641 bonds (distance) P-C4' energy: -123.407 flat angles C4'-P-C4' energy: -125.387 flat angles P-C4'-P energy: -69.741 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -725.333328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.333328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.333328 (E_RNA) where: Base-Base interactions energy: -244.140 where: short stacking energy: -236.141 Base-Backbone interact. energy: 5.765 local terms energy: -486.958435 where: bonds (distance) C4'-P energy: -136.644 bonds (distance) P-C4' energy: -158.023 flat angles C4'-P-C4' energy: -123.791 flat angles P-C4'-P energy: -67.868 tors. eta vs tors. theta energy: -0.633 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: 30 Temperature: 1.285714 Total energy: -622.499887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.499887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.499887 (E_RNA) where: Base-Base interactions energy: -188.778 where: short stacking energy: -155.559 Base-Backbone interact. energy: 0.493 local terms energy: -434.215005 where: bonds (distance) C4'-P energy: -143.718 bonds (distance) P-C4' energy: -157.373 flat angles C4'-P-C4' energy: -110.213 flat angles P-C4'-P energy: -55.555 tors. eta vs tors. theta energy: 32.643 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: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -571.791123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.791123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.791123 (E_RNA) where: Base-Base interactions energy: -182.471 where: short stacking energy: -158.680 Base-Backbone interact. energy: -1.963 local terms energy: -387.356624 where: bonds (distance) C4'-P energy: -118.642 bonds (distance) P-C4' energy: -149.013 flat angles C4'-P-C4' energy: -106.814 flat angles P-C4'-P energy: -50.116 tors. eta vs tors. theta energy: 37.229 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: 31 Temperature: 0.900000 Total energy: -1251.011150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.011150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.011150 (E_RNA) where: Base-Base interactions energy: -538.696 where: short stacking energy: -527.302 Base-Backbone interact. energy: 0.398 local terms energy: -712.713182 where: bonds (distance) C4'-P energy: -156.328 bonds (distance) P-C4' energy: -158.246 flat angles C4'-P-C4' energy: -174.442 flat angles P-C4'-P energy: -97.864 tors. eta vs tors. theta energy: -125.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -1192.301948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.301948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.301948 (E_RNA) where: Base-Base interactions energy: -505.239 where: short stacking energy: -439.692 Base-Backbone interact. energy: -0.910 local terms energy: -686.152726 where: bonds (distance) C4'-P energy: -154.936 bonds (distance) P-C4' energy: -166.902 flat angles C4'-P-C4' energy: -162.118 flat angles P-C4'-P energy: -106.028 tors. eta vs tors. theta energy: -96.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -1055.467798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.467798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.467798 (E_RNA) where: Base-Base interactions energy: -419.800 where: short stacking energy: -379.437 Base-Backbone interact. energy: 6.031 local terms energy: -641.699015 where: bonds (distance) C4'-P energy: -160.500 bonds (distance) P-C4' energy: -156.998 flat angles C4'-P-C4' energy: -155.020 flat angles P-C4'-P energy: -94.905 tors. eta vs tors. theta energy: -74.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -872.613256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.613256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.613256 (E_RNA) where: Base-Base interactions energy: -317.394 where: short stacking energy: -309.602 Base-Backbone interact. energy: 0.647 local terms energy: -555.866062 where: bonds (distance) C4'-P energy: -153.307 bonds (distance) P-C4' energy: -149.797 flat angles C4'-P-C4' energy: -126.868 flat angles P-C4'-P energy: -85.499 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -825.285553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.285553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.285553 (E_RNA) where: Base-Base interactions energy: -304.326 where: short stacking energy: -271.108 Base-Backbone interact. energy: -2.443 local terms energy: -518.516677 where: bonds (distance) C4'-P energy: -141.519 bonds (distance) P-C4' energy: -141.907 flat angles C4'-P-C4' energy: -122.750 flat angles P-C4'-P energy: -70.442 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -721.397115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.397115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.397115 (E_RNA) where: Base-Base interactions energy: -251.635 where: short stacking energy: -242.190 Base-Backbone interact. energy: 0.805 local terms energy: -470.567210 where: bonds (distance) C4'-P energy: -141.463 bonds (distance) P-C4' energy: -148.732 flat angles C4'-P-C4' energy: -112.699 flat angles P-C4'-P energy: -55.054 tors. eta vs tors. theta energy: -12.620 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: 31 Temperature: 1.285714 Total energy: -652.645570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.645570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.645570 (E_RNA) where: Base-Base interactions energy: -223.203 where: short stacking energy: -200.880 Base-Backbone interact. energy: -0.009 local terms energy: -429.433333 where: bonds (distance) C4'-P energy: -107.391 bonds (distance) P-C4' energy: -163.031 flat angles C4'-P-C4' energy: -101.727 flat angles P-C4'-P energy: -61.577 tors. eta vs tors. theta energy: 4.293 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: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -563.539751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.539751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.539751 (E_RNA) where: Base-Base interactions energy: -164.535 where: short stacking energy: -148.931 Base-Backbone interact. energy: 3.398 local terms energy: -402.402469 where: bonds (distance) C4'-P energy: -117.041 bonds (distance) P-C4' energy: -126.872 flat angles C4'-P-C4' energy: -131.827 flat angles P-C4'-P energy: -74.181 tors. eta vs tors. theta energy: 47.519 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: 32 Temperature: 0.900000 Total energy: -1271.218767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.218767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.218767 (E_RNA) where: Base-Base interactions energy: -531.623 where: short stacking energy: -512.327 Base-Backbone interact. energy: -0.994 local terms energy: -738.602270 where: bonds (distance) C4'-P energy: -163.810 bonds (distance) P-C4' energy: -170.546 flat angles C4'-P-C4' energy: -164.718 flat angles P-C4'-P energy: -109.492 tors. eta vs tors. theta energy: -130.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -1186.386431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.386431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.386431 (E_RNA) where: Base-Base interactions energy: -524.271 where: short stacking energy: -473.137 Base-Backbone interact. energy: -0.673 local terms energy: -661.442967 where: bonds (distance) C4'-P energy: -134.127 bonds (distance) P-C4' energy: -162.671 flat angles C4'-P-C4' energy: -154.459 flat angles P-C4'-P energy: -103.123 tors. eta vs tors. theta energy: -107.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -1084.439102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.439102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.439102 (E_RNA) where: Base-Base interactions energy: -451.906 where: short stacking energy: -431.950 Base-Backbone interact. energy: -0.789 local terms energy: -631.744032 where: bonds (distance) C4'-P energy: -160.417 bonds (distance) P-C4' energy: -158.712 flat angles C4'-P-C4' energy: -135.743 flat angles P-C4'-P energy: -100.771 tors. eta vs tors. theta energy: -76.101 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: 5 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -930.846925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.846925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.846925 (E_RNA) where: Base-Base interactions energy: -341.238 where: short stacking energy: -327.624 Base-Backbone interact. energy: -1.486 local terms energy: -588.122694 where: bonds (distance) C4'-P energy: -139.205 bonds (distance) P-C4' energy: -171.482 flat angles C4'-P-C4' energy: -139.129 flat angles P-C4'-P energy: -92.398 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -835.833118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.833118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.833118 (E_RNA) where: Base-Base interactions energy: -277.365 where: short stacking energy: -253.483 Base-Backbone interact. energy: 0.525 local terms energy: -558.993777 where: bonds (distance) C4'-P energy: -144.070 bonds (distance) P-C4' energy: -156.238 flat angles C4'-P-C4' energy: -152.316 flat angles P-C4'-P energy: -83.570 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -693.449191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.449191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.449191 (E_RNA) where: Base-Base interactions energy: -222.780 where: short stacking energy: -208.539 Base-Backbone interact. energy: 1.714 local terms energy: -472.383731 where: bonds (distance) C4'-P energy: -137.997 bonds (distance) P-C4' energy: -145.999 flat angles C4'-P-C4' energy: -120.063 flat angles P-C4'-P energy: -76.328 tors. eta vs tors. theta energy: 8.003 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: 6 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -631.216043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.216043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.216043 (E_RNA) where: Base-Base interactions energy: -205.475 where: short stacking energy: -181.263 Base-Backbone interact. energy: 4.923 local terms energy: -430.663577 where: bonds (distance) C4'-P energy: -132.150 bonds (distance) P-C4' energy: -128.806 flat angles C4'-P-C4' energy: -115.305 flat angles P-C4'-P energy: -70.841 tors. eta vs tors. theta energy: 16.439 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: 32 Temperature: 1.350000 Total energy: -578.362134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.362134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.362134 (E_RNA) where: Base-Base interactions energy: -184.239 where: short stacking energy: -175.971 Base-Backbone interact. energy: 0.914 local terms energy: -395.037193 where: bonds (distance) C4'-P energy: -133.111 bonds (distance) P-C4' energy: -141.691 flat angles C4'-P-C4' energy: -87.087 flat angles P-C4'-P energy: -51.468 tors. eta vs tors. theta energy: 18.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1302.341642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.341642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.341642 (E_RNA) where: Base-Base interactions energy: -567.567 where: short stacking energy: -551.959 Base-Backbone interact. energy: 2.644 local terms energy: -737.418533 where: bonds (distance) C4'-P energy: -145.359 bonds (distance) P-C4' energy: -168.504 flat angles C4'-P-C4' energy: -185.937 flat angles P-C4'-P energy: -104.225 tors. eta vs tors. theta energy: -133.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -1166.697282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.697282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.697282 (E_RNA) where: Base-Base interactions energy: -514.277 where: short stacking energy: -449.478 Base-Backbone interact. energy: 2.615 local terms energy: -655.036006 where: bonds (distance) C4'-P energy: -151.616 bonds (distance) P-C4' energy: -157.594 flat angles C4'-P-C4' energy: -150.237 flat angles P-C4'-P energy: -97.754 tors. eta vs tors. theta energy: -97.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -1013.426641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.426641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.426641 (E_RNA) where: Base-Base interactions energy: -386.966 where: short stacking energy: -367.950 Base-Backbone interact. energy: 1.601 local terms energy: -628.061546 where: bonds (distance) C4'-P energy: -143.618 bonds (distance) P-C4' energy: -161.382 flat angles C4'-P-C4' energy: -149.072 flat angles P-C4'-P energy: -109.547 tors. eta vs tors. theta energy: -64.442 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: 5 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -910.771963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.771963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.771963 (E_RNA) where: Base-Base interactions energy: -347.120 where: short stacking energy: -337.483 Base-Backbone interact. energy: 4.628 local terms energy: -568.279968 where: bonds (distance) C4'-P energy: -137.021 bonds (distance) P-C4' energy: -154.799 flat angles C4'-P-C4' energy: -128.355 flat angles P-C4'-P energy: -99.098 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -812.445004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.445004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.445004 (E_RNA) where: Base-Base interactions energy: -294.777 where: short stacking energy: -271.366 Base-Backbone interact. energy: 0.356 local terms energy: -518.024184 where: bonds (distance) C4'-P energy: -144.285 bonds (distance) P-C4' energy: -158.960 flat angles C4'-P-C4' energy: -133.783 flat angles P-C4'-P energy: -76.618 tors. eta vs tors. theta energy: -4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -707.149517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.149517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.149517 (E_RNA) where: Base-Base interactions energy: -232.209 where: short stacking energy: -220.746 Base-Backbone interact. energy: -3.072 local terms energy: -471.867745 where: bonds (distance) C4'-P energy: -131.841 bonds (distance) P-C4' energy: -136.899 flat angles C4'-P-C4' energy: -128.253 flat angles P-C4'-P energy: -76.870 tors. eta vs tors. theta energy: 1.995 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: 6 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -636.431089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.431089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.431089 (E_RNA) where: Base-Base interactions energy: -202.330 where: short stacking energy: -175.935 Base-Backbone interact. energy: -3.485 local terms energy: -430.616085 where: bonds (distance) C4'-P energy: -139.665 bonds (distance) P-C4' energy: -125.453 flat angles C4'-P-C4' energy: -104.446 flat angles P-C4'-P energy: -67.685 tors. eta vs tors. theta energy: 6.634 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: 33 Temperature: 1.350000 Total energy: -595.190284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.190284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.190284 (E_RNA) where: Base-Base interactions energy: -202.796 where: short stacking energy: -195.127 Base-Backbone interact. energy: 0.274 local terms energy: -392.668383 where: bonds (distance) C4'-P energy: -157.466 bonds (distance) P-C4' energy: -92.794 flat angles C4'-P-C4' energy: -106.825 flat angles P-C4'-P energy: -62.837 tors. eta vs tors. theta energy: 27.254 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: 34 Temperature: 0.900000 Total energy: -1255.545883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.545883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.545883 (E_RNA) where: Base-Base interactions energy: -537.355 where: short stacking energy: -536.827 Base-Backbone interact. energy: -0.851 local terms energy: -717.339593 where: bonds (distance) C4'-P energy: -151.892 bonds (distance) P-C4' energy: -173.105 flat angles C4'-P-C4' energy: -164.077 flat angles P-C4'-P energy: -94.587 tors. eta vs tors. theta energy: -133.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -1134.981413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.981413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.981413 (E_RNA) where: Base-Base interactions energy: -461.329 where: short stacking energy: -404.679 Base-Backbone interact. energy: 0.681 local terms energy: -674.334078 where: bonds (distance) C4'-P energy: -154.512 bonds (distance) P-C4' energy: -160.152 flat angles C4'-P-C4' energy: -164.987 flat angles P-C4'-P energy: -106.163 tors. eta vs tors. theta energy: -88.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -1019.291863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.291863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.291863 (E_RNA) where: Base-Base interactions energy: -396.665 where: short stacking energy: -365.856 Base-Backbone interact. energy: -0.031 local terms energy: -622.595577 where: bonds (distance) C4'-P energy: -162.995 bonds (distance) P-C4' energy: -169.274 flat angles C4'-P-C4' energy: -132.827 flat angles P-C4'-P energy: -91.189 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -877.089975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.089975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.089975 (E_RNA) where: Base-Base interactions energy: -316.809 where: short stacking energy: -284.545 Base-Backbone interact. energy: -2.241 local terms energy: -558.040791 where: bonds (distance) C4'-P energy: -134.009 bonds (distance) P-C4' energy: -160.864 flat angles C4'-P-C4' energy: -135.957 flat angles P-C4'-P energy: -93.673 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -866.033163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.033163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.033163 (E_RNA) where: Base-Base interactions energy: -330.491 where: short stacking energy: -303.027 Base-Backbone interact. energy: -1.097 local terms energy: -534.445551 where: bonds (distance) C4'-P energy: -124.424 bonds (distance) P-C4' energy: -146.405 flat angles C4'-P-C4' energy: -137.859 flat angles P-C4'-P energy: -97.400 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -712.948091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.948091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.948091 (E_RNA) where: Base-Base interactions energy: -236.421 where: short stacking energy: -222.474 Base-Backbone interact. energy: 0.583 local terms energy: -477.111039 where: bonds (distance) C4'-P energy: -129.573 bonds (distance) P-C4' energy: -143.605 flat angles C4'-P-C4' energy: -130.429 flat angles P-C4'-P energy: -66.326 tors. eta vs tors. theta energy: -7.178 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: 6 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -601.778116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.778116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.778116 (E_RNA) where: Base-Base interactions energy: -201.573 where: short stacking energy: -187.291 Base-Backbone interact. energy: 1.209 local terms energy: -401.413799 where: bonds (distance) C4'-P energy: -130.579 bonds (distance) P-C4' energy: -132.979 flat angles C4'-P-C4' energy: -102.733 flat angles P-C4'-P energy: -66.060 tors. eta vs tors. theta energy: 30.938 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: 34 Temperature: 1.350000 Total energy: -574.163162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.163162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.163162 (E_RNA) where: Base-Base interactions energy: -182.107 where: short stacking energy: -162.016 Base-Backbone interact. energy: 0.090 local terms energy: -392.146844 where: bonds (distance) C4'-P energy: -120.625 bonds (distance) P-C4' energy: -117.190 flat angles C4'-P-C4' energy: -116.488 flat angles P-C4'-P energy: -60.384 tors. eta vs tors. theta energy: 22.540 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: 35 Temperature: 0.900000 Total energy: -1272.543689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.543689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.543689 (E_RNA) where: Base-Base interactions energy: -554.878 where: short stacking energy: -552.543 Base-Backbone interact. energy: 2.215 local terms energy: -719.880150 where: bonds (distance) C4'-P energy: -151.461 bonds (distance) P-C4' energy: -173.399 flat angles C4'-P-C4' energy: -164.286 flat angles P-C4'-P energy: -97.872 tors. eta vs tors. theta energy: -132.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -1134.320079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.320079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.320079 (E_RNA) where: Base-Base interactions energy: -458.341 where: short stacking energy: -441.625 Base-Backbone interact. energy: 0.792 local terms energy: -676.770883 where: bonds (distance) C4'-P energy: -145.019 bonds (distance) P-C4' energy: -170.512 flat angles C4'-P-C4' energy: -155.627 flat angles P-C4'-P energy: -99.803 tors. eta vs tors. theta energy: -105.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -1034.506647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.506647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.506647 (E_RNA) where: Base-Base interactions energy: -418.714 where: short stacking energy: -408.216 Base-Backbone interact. energy: -1.191 local terms energy: -614.602153 where: bonds (distance) C4'-P energy: -148.675 bonds (distance) P-C4' energy: -154.540 flat angles C4'-P-C4' energy: -141.625 flat angles P-C4'-P energy: -92.255 tors. eta vs tors. theta energy: -77.507 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: 5 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -861.563043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.563043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.563043 (E_RNA) where: Base-Base interactions energy: -312.325 where: short stacking energy: -279.106 Base-Backbone interact. energy: -0.565 local terms energy: -548.673472 where: bonds (distance) C4'-P energy: -156.224 bonds (distance) P-C4' energy: -150.272 flat angles C4'-P-C4' energy: -127.898 flat angles P-C4'-P energy: -92.949 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -836.027268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.027268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.027268 (E_RNA) where: Base-Base interactions energy: -329.485 where: short stacking energy: -303.213 Base-Backbone interact. energy: -1.416 local terms energy: -505.125745 where: bonds (distance) C4'-P energy: -131.196 bonds (distance) P-C4' energy: -142.730 flat angles C4'-P-C4' energy: -127.943 flat angles P-C4'-P energy: -69.375 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -755.616165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.616165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.616165 (E_RNA) where: Base-Base interactions energy: -271.968 where: short stacking energy: -242.810 Base-Backbone interact. energy: 1.096 local terms energy: -484.743685 where: bonds (distance) C4'-P energy: -132.783 bonds (distance) P-C4' energy: -131.723 flat angles C4'-P-C4' energy: -135.932 flat angles P-C4'-P energy: -83.219 tors. eta vs tors. theta energy: -1.086 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: 6 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -651.596054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.596054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.596054 (E_RNA) where: Base-Base interactions energy: -204.413 where: short stacking energy: -188.246 Base-Backbone interact. energy: -0.706 local terms energy: -446.477446 where: bonds (distance) C4'-P energy: -114.705 bonds (distance) P-C4' energy: -142.105 flat angles C4'-P-C4' energy: -119.109 flat angles P-C4'-P energy: -76.310 tors. eta vs tors. theta energy: 5.753 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: 35 Temperature: 1.350000 Total energy: -541.152971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.152971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.152971 (E_RNA) where: Base-Base interactions energy: -167.293 where: short stacking energy: -147.676 Base-Backbone interact. energy: 1.538 local terms energy: -375.397752 where: bonds (distance) C4'-P energy: -101.931 bonds (distance) P-C4' energy: -146.213 flat angles C4'-P-C4' energy: -91.953 flat angles P-C4'-P energy: -75.627 tors. eta vs tors. theta energy: 40.326 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: 36 Temperature: 0.900000 Total energy: -1263.602920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.602920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.602920 (E_RNA) where: Base-Base interactions energy: -554.731 where: short stacking energy: -531.699 Base-Backbone interact. energy: 0.034 local terms energy: -708.905877 where: bonds (distance) C4'-P energy: -156.169 bonds (distance) P-C4' energy: -152.272 flat angles C4'-P-C4' energy: -159.783 flat angles P-C4'-P energy: -114.647 tors. eta vs tors. theta energy: -126.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -1177.741973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.741973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.741973 (E_RNA) where: Base-Base interactions energy: -494.315 where: short stacking energy: -451.984 Base-Backbone interact. energy: -1.129 local terms energy: -682.298456 where: bonds (distance) C4'-P energy: -156.180 bonds (distance) P-C4' energy: -168.375 flat angles C4'-P-C4' energy: -159.008 flat angles P-C4'-P energy: -99.616 tors. eta vs tors. theta energy: -99.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -979.147422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.147422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.147422 (E_RNA) where: Base-Base interactions energy: -386.650 where: short stacking energy: -361.325 Base-Backbone interact. energy: 0.554 local terms energy: -593.051552 where: bonds (distance) C4'-P energy: -146.371 bonds (distance) P-C4' energy: -158.711 flat angles C4'-P-C4' energy: -145.201 flat angles P-C4'-P energy: -79.007 tors. eta vs tors. theta energy: -63.762 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: 5 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -917.313196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.313196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.313196 (E_RNA) where: Base-Base interactions energy: -327.646 where: short stacking energy: -312.055 Base-Backbone interact. energy: -1.658 local terms energy: -588.008979 where: bonds (distance) C4'-P energy: -154.558 bonds (distance) P-C4' energy: -142.028 flat angles C4'-P-C4' energy: -148.270 flat angles P-C4'-P energy: -94.721 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -807.873677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.873677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.873677 (E_RNA) where: Base-Base interactions energy: -316.152 where: short stacking energy: -289.041 Base-Backbone interact. energy: 5.298 local terms energy: -497.019852 where: bonds (distance) C4'-P energy: -134.688 bonds (distance) P-C4' energy: -145.189 flat angles C4'-P-C4' energy: -119.259 flat angles P-C4'-P energy: -62.692 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -724.874611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.874611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.874611 (E_RNA) where: Base-Base interactions energy: -267.717 where: short stacking energy: -236.500 Base-Backbone interact. energy: -0.080 local terms energy: -457.077088 where: bonds (distance) C4'-P energy: -127.769 bonds (distance) P-C4' energy: -143.074 flat angles C4'-P-C4' energy: -117.931 flat angles P-C4'-P energy: -77.062 tors. eta vs tors. theta energy: 8.760 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: 6 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -612.486905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.486905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.486905 (E_RNA) where: Base-Base interactions energy: -214.739 where: short stacking energy: -183.893 Base-Backbone interact. energy: 3.166 local terms energy: -400.913010 where: bonds (distance) C4'-P energy: -121.786 bonds (distance) P-C4' energy: -132.519 flat angles C4'-P-C4' energy: -106.248 flat angles P-C4'-P energy: -78.681 tors. eta vs tors. theta energy: 38.321 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: 36 Temperature: 1.350000 Total energy: -552.075349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.075349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.075349 (E_RNA) where: Base-Base interactions energy: -190.644 where: short stacking energy: -183.527 Base-Backbone interact. energy: -0.466 local terms energy: -360.964799 where: bonds (distance) C4'-P energy: -118.156 bonds (distance) P-C4' energy: -129.221 flat angles C4'-P-C4' energy: -94.403 flat angles P-C4'-P energy: -62.272 tors. eta vs tors. theta energy: 43.087 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: 37 Temperature: 0.900000 Total energy: -1257.824947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.824947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.824947 (E_RNA) where: Base-Base interactions energy: -544.074 where: short stacking energy: -532.527 Base-Backbone interact. energy: -0.612 local terms energy: -713.138744 where: bonds (distance) C4'-P energy: -173.366 bonds (distance) P-C4' energy: -168.387 flat angles C4'-P-C4' energy: -160.084 flat angles P-C4'-P energy: -88.948 tors. eta vs tors. theta energy: -122.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -1141.302123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.302123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.302123 (E_RNA) where: Base-Base interactions energy: -491.781 where: short stacking energy: -437.694 Base-Backbone interact. energy: -0.166 local terms energy: -649.355795 where: bonds (distance) C4'-P energy: -152.976 bonds (distance) P-C4' energy: -148.665 flat angles C4'-P-C4' energy: -167.290 flat angles P-C4'-P energy: -98.228 tors. eta vs tors. theta energy: -82.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -985.618757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.618757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.618757 (E_RNA) where: Base-Base interactions energy: -367.539 where: short stacking energy: -355.992 Base-Backbone interact. energy: 1.655 local terms energy: -619.734601 where: bonds (distance) C4'-P energy: -136.080 bonds (distance) P-C4' energy: -159.128 flat angles C4'-P-C4' energy: -156.979 flat angles P-C4'-P energy: -105.323 tors. eta vs tors. theta energy: -62.224 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: 5 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -847.336609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.336609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.336609 (E_RNA) where: Base-Base interactions energy: -304.196 where: short stacking energy: -250.307 Base-Backbone interact. energy: 4.434 local terms energy: -547.575034 where: bonds (distance) C4'-P energy: -149.859 bonds (distance) P-C4' energy: -145.746 flat angles C4'-P-C4' energy: -136.324 flat angles P-C4'-P energy: -96.762 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -795.675661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.675661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.675661 (E_RNA) where: Base-Base interactions energy: -320.759 where: short stacking energy: -263.756 Base-Backbone interact. energy: -0.071 local terms energy: -474.846160 where: bonds (distance) C4'-P energy: -129.204 bonds (distance) P-C4' energy: -155.621 flat angles C4'-P-C4' energy: -110.336 flat angles P-C4'-P energy: -71.943 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -702.998797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.998797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.998797 (E_RNA) where: Base-Base interactions energy: -238.850 where: short stacking energy: -217.398 Base-Backbone interact. energy: -1.032 local terms energy: -463.116139 where: bonds (distance) C4'-P energy: -134.366 bonds (distance) P-C4' energy: -157.785 flat angles C4'-P-C4' energy: -132.321 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: 4.331 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: 6 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -633.681207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.681207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.681207 (E_RNA) where: Base-Base interactions energy: -233.603 where: short stacking energy: -200.778 Base-Backbone interact. energy: -0.462 local terms energy: -399.616902 where: bonds (distance) C4'-P energy: -127.921 bonds (distance) P-C4' energy: -129.743 flat angles C4'-P-C4' energy: -109.965 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: 13.719 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: 37 Temperature: 1.350000 Total energy: -584.616627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.616627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.616627 (E_RNA) where: Base-Base interactions energy: -202.501 where: short stacking energy: -200.201 Base-Backbone interact. energy: -1.637 local terms energy: -380.478545 where: bonds (distance) C4'-P energy: -132.334 bonds (distance) P-C4' energy: -121.314 flat angles C4'-P-C4' energy: -115.311 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: 25.895 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: 38 Temperature: 0.900000 Total energy: -1309.256346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.256346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.256346 (E_RNA) where: Base-Base interactions energy: -586.767 where: short stacking energy: -569.888 Base-Backbone interact. energy: -0.034 local terms energy: -722.455695 where: bonds (distance) C4'-P energy: -148.157 bonds (distance) P-C4' energy: -157.054 flat angles C4'-P-C4' energy: -166.660 flat angles P-C4'-P energy: -112.264 tors. eta vs tors. theta energy: -138.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -1147.224056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.224056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.224056 (E_RNA) where: Base-Base interactions energy: -486.880 where: short stacking energy: -444.981 Base-Backbone interact. energy: -0.806 local terms energy: -659.537587 where: bonds (distance) C4'-P energy: -158.194 bonds (distance) P-C4' energy: -149.087 flat angles C4'-P-C4' energy: -161.627 flat angles P-C4'-P energy: -103.280 tors. eta vs tors. theta energy: -87.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -990.940390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.940390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.940390 (E_RNA) where: Base-Base interactions energy: -377.364 where: short stacking energy: -370.632 Base-Backbone interact. energy: 0.432 local terms energy: -614.007546 where: bonds (distance) C4'-P energy: -150.949 bonds (distance) P-C4' energy: -145.436 flat angles C4'-P-C4' energy: -160.517 flat angles P-C4'-P energy: -94.738 tors. eta vs tors. theta energy: -62.368 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: 5 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -892.111979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.111979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.111979 (E_RNA) where: Base-Base interactions energy: -367.538 where: short stacking energy: -338.875 Base-Backbone interact. energy: -0.284 local terms energy: -524.289951 where: bonds (distance) C4'-P energy: -142.361 bonds (distance) P-C4' energy: -142.084 flat angles C4'-P-C4' energy: -139.170 flat angles P-C4'-P energy: -62.828 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -805.533223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.533223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.533223 (E_RNA) where: Base-Base interactions energy: -291.547 where: short stacking energy: -255.268 Base-Backbone interact. energy: -2.139 local terms energy: -511.846894 where: bonds (distance) C4'-P energy: -144.150 bonds (distance) P-C4' energy: -144.568 flat angles C4'-P-C4' energy: -136.092 flat angles P-C4'-P energy: -77.891 tors. eta vs tors. theta energy: -9.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -691.416269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.416269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.416269 (E_RNA) where: Base-Base interactions energy: -231.705 where: short stacking energy: -220.703 Base-Backbone interact. energy: 1.187 local terms energy: -460.897866 where: bonds (distance) C4'-P energy: -135.986 bonds (distance) P-C4' energy: -149.279 flat angles C4'-P-C4' energy: -120.086 flat angles P-C4'-P energy: -70.331 tors. eta vs tors. theta energy: 14.784 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: 38 Temperature: 1.285714 Total energy: -656.105261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.105261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.105261 (E_RNA) where: Base-Base interactions energy: -222.746 where: short stacking energy: -205.004 Base-Backbone interact. energy: 8.186 local terms energy: -441.544945 where: bonds (distance) C4'-P energy: -131.748 bonds (distance) P-C4' energy: -131.976 flat angles C4'-P-C4' energy: -120.433 flat angles P-C4'-P energy: -74.295 tors. eta vs tors. theta energy: 16.907 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: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -543.597384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.597384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.597384 (E_RNA) where: Base-Base interactions energy: -166.373 where: short stacking energy: -152.494 Base-Backbone interact. energy: 4.240 local terms energy: -381.464761 where: bonds (distance) C4'-P energy: -130.502 bonds (distance) P-C4' energy: -126.788 flat angles C4'-P-C4' energy: -104.777 flat angles P-C4'-P energy: -59.065 tors. eta vs tors. theta energy: 39.668 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: 39 Temperature: 0.900000 Total energy: -1292.057919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.057919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.057919 (E_RNA) where: Base-Base interactions energy: -574.315 where: short stacking energy: -567.819 Base-Backbone interact. energy: 0.250 local terms energy: -717.992114 where: bonds (distance) C4'-P energy: -162.756 bonds (distance) P-C4' energy: -165.210 flat angles C4'-P-C4' energy: -143.126 flat angles P-C4'-P energy: -108.715 tors. eta vs tors. theta energy: -138.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -1105.276383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.276383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.276383 (E_RNA) where: Base-Base interactions energy: -459.304 where: short stacking energy: -431.624 Base-Backbone interact. energy: -1.788 local terms energy: -644.183752 where: bonds (distance) C4'-P energy: -149.794 bonds (distance) P-C4' energy: -159.852 flat angles C4'-P-C4' energy: -150.875 flat angles P-C4'-P energy: -88.860 tors. eta vs tors. theta energy: -94.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -1046.002919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.002919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.002919 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -405.849 Base-Backbone interact. energy: -0.847 local terms energy: -611.016203 where: bonds (distance) C4'-P energy: -157.194 bonds (distance) P-C4' energy: -137.382 flat angles C4'-P-C4' energy: -150.660 flat angles P-C4'-P energy: -83.259 tors. eta vs tors. theta energy: -82.521 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: 5 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -920.633177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.633177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.633177 (E_RNA) where: Base-Base interactions energy: -360.262 where: short stacking energy: -334.699 Base-Backbone interact. energy: -1.416 local terms energy: -558.954438 where: bonds (distance) C4'-P energy: -150.304 bonds (distance) P-C4' energy: -150.500 flat angles C4'-P-C4' energy: -131.877 flat angles P-C4'-P energy: -80.699 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -765.475645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.475645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.475645 (E_RNA) where: Base-Base interactions energy: -271.113 where: short stacking energy: -239.461 Base-Backbone interact. energy: 3.785 local terms energy: -498.147396 where: bonds (distance) C4'-P energy: -131.657 bonds (distance) P-C4' energy: -151.294 flat angles C4'-P-C4' energy: -146.847 flat angles P-C4'-P energy: -71.781 tors. eta vs tors. theta energy: 3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -704.171198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.171198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.171198 (E_RNA) where: Base-Base interactions energy: -223.986 where: short stacking energy: -203.405 Base-Backbone interact. energy: -1.724 local terms energy: -478.461072 where: bonds (distance) C4'-P energy: -131.850 bonds (distance) P-C4' energy: -140.192 flat angles C4'-P-C4' energy: -131.988 flat angles P-C4'-P energy: -72.543 tors. eta vs tors. theta energy: -1.888 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: 39 Temperature: 1.285714 Total energy: -700.549677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.549677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.549677 (E_RNA) where: Base-Base interactions energy: -214.548 where: short stacking energy: -193.126 Base-Backbone interact. energy: 1.700 local terms energy: -487.702196 where: bonds (distance) C4'-P energy: -145.214 bonds (distance) P-C4' energy: -139.804 flat angles C4'-P-C4' energy: -120.018 flat angles P-C4'-P energy: -101.502 tors. eta vs tors. theta energy: 18.837 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: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -555.439798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.439798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.439798 (E_RNA) where: Base-Base interactions energy: -152.087 where: short stacking energy: -123.882 Base-Backbone interact. energy: 2.464 local terms energy: -405.817278 where: bonds (distance) C4'-P energy: -123.675 bonds (distance) P-C4' energy: -137.193 flat angles C4'-P-C4' energy: -116.283 flat angles P-C4'-P energy: -69.490 tors. eta vs tors. theta energy: 40.824 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: 40 Temperature: 0.900000 Total energy: -1281.743259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.743259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.743259 (E_RNA) where: Base-Base interactions energy: -542.423 where: short stacking energy: -535.952 Base-Backbone interact. energy: -0.732 local terms energy: -738.588074 where: bonds (distance) C4'-P energy: -171.459 bonds (distance) P-C4' energy: -170.694 flat angles C4'-P-C4' energy: -156.710 flat angles P-C4'-P energy: -105.873 tors. eta vs tors. theta energy: -133.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -1140.526730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.526730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.526730 (E_RNA) where: Base-Base interactions energy: -500.995 where: short stacking energy: -454.020 Base-Backbone interact. energy: 2.684 local terms energy: -642.216570 where: bonds (distance) C4'-P energy: -153.261 bonds (distance) P-C4' energy: -150.269 flat angles C4'-P-C4' energy: -162.964 flat angles P-C4'-P energy: -83.667 tors. eta vs tors. theta energy: -92.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -1052.331768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.331768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.331768 (E_RNA) where: Base-Base interactions energy: -407.384 where: short stacking energy: -379.630 Base-Backbone interact. energy: -2.576 local terms energy: -642.371828 where: bonds (distance) C4'-P energy: -141.178 bonds (distance) P-C4' energy: -158.949 flat angles C4'-P-C4' energy: -158.590 flat angles P-C4'-P energy: -103.265 tors. eta vs tors. theta energy: -80.390 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: 5 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -865.661902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.661902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.661902 (E_RNA) where: Base-Base interactions energy: -295.966 where: short stacking energy: -272.598 Base-Backbone interact. energy: -0.425 local terms energy: -569.270906 where: bonds (distance) C4'-P energy: -157.786 bonds (distance) P-C4' energy: -167.227 flat angles C4'-P-C4' energy: -138.836 flat angles P-C4'-P energy: -78.599 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -819.642324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.642324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.642324 (E_RNA) where: Base-Base interactions energy: -293.272 where: short stacking energy: -249.644 Base-Backbone interact. energy: -1.613 local terms energy: -524.758087 where: bonds (distance) C4'-P energy: -155.335 bonds (distance) P-C4' energy: -153.232 flat angles C4'-P-C4' energy: -130.999 flat angles P-C4'-P energy: -66.444 tors. eta vs tors. theta energy: -18.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -685.771928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.771928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.771928 (E_RNA) where: Base-Base interactions energy: -244.948 where: short stacking energy: -225.510 Base-Backbone interact. energy: 1.965 local terms energy: -442.789781 where: bonds (distance) C4'-P energy: -137.451 bonds (distance) P-C4' energy: -136.312 flat angles C4'-P-C4' energy: -98.676 flat angles P-C4'-P energy: -82.280 tors. eta vs tors. theta energy: 11.929 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: 40 Temperature: 1.285714 Total energy: -636.244967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.244967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.244967 (E_RNA) where: Base-Base interactions energy: -175.943 where: short stacking energy: -162.977 Base-Backbone interact. energy: 0.529 local terms energy: -460.830982 where: bonds (distance) C4'-P energy: -128.645 bonds (distance) P-C4' energy: -156.763 flat angles C4'-P-C4' energy: -104.955 flat angles P-C4'-P energy: -73.941 tors. eta vs tors. theta energy: 3.473 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: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -525.887116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.887116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.887116 (E_RNA) where: Base-Base interactions energy: -144.099 where: short stacking energy: -134.774 Base-Backbone interact. energy: 1.773 local terms energy: -383.561426 where: bonds (distance) C4'-P energy: -135.385 bonds (distance) P-C4' energy: -136.729 flat angles C4'-P-C4' energy: -101.717 flat angles P-C4'-P energy: -59.195 tors. eta vs tors. theta energy: 49.465 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: 41 Temperature: 0.900000 Total energy: -1314.843890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.843890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.843890 (E_RNA) where: Base-Base interactions energy: -578.123 where: short stacking energy: -560.216 Base-Backbone interact. energy: -0.265 local terms energy: -736.455246 where: bonds (distance) C4'-P energy: -144.995 bonds (distance) P-C4' energy: -176.980 flat angles C4'-P-C4' energy: -163.856 flat angles P-C4'-P energy: -115.484 tors. eta vs tors. theta energy: -135.139 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: 41 Temperature: 0.964286 Total energy: -1156.528781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.528781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.528781 (E_RNA) where: Base-Base interactions energy: -487.509 where: short stacking energy: -442.539 Base-Backbone interact. energy: -0.946 local terms energy: -668.074425 where: bonds (distance) C4'-P energy: -147.523 bonds (distance) P-C4' energy: -166.399 flat angles C4'-P-C4' energy: -170.881 flat angles P-C4'-P energy: -90.741 tors. eta vs tors. theta energy: -92.529 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: 41 Temperature: 1.028571 Total energy: -1080.046964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.046964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.046964 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -399.549 Base-Backbone interact. energy: -1.285 local terms energy: -642.217450 where: bonds (distance) C4'-P energy: -150.628 bonds (distance) P-C4' energy: -169.888 flat angles C4'-P-C4' energy: -169.666 flat angles P-C4'-P energy: -82.060 tors. eta vs tors. theta energy: -69.976 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: 5 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -876.304084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.304084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.304084 (E_RNA) where: Base-Base interactions energy: -329.875 where: short stacking energy: -304.288 Base-Backbone interact. energy: -2.213 local terms energy: -544.216443 where: bonds (distance) C4'-P energy: -139.484 bonds (distance) P-C4' energy: -165.949 flat angles C4'-P-C4' energy: -125.320 flat angles P-C4'-P energy: -82.976 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -812.666576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.666576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.666576 (E_RNA) where: Base-Base interactions energy: -310.522 where: short stacking energy: -284.205 Base-Backbone interact. energy: -1.996 local terms energy: -500.148187 where: bonds (distance) C4'-P energy: -131.520 bonds (distance) P-C4' energy: -148.661 flat angles C4'-P-C4' energy: -122.956 flat angles P-C4'-P energy: -74.745 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -721.343262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.343262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.343262 (E_RNA) where: Base-Base interactions energy: -234.537 where: short stacking energy: -216.180 Base-Backbone interact. energy: 1.694 local terms energy: -488.500408 where: bonds (distance) C4'-P energy: -155.960 bonds (distance) P-C4' energy: -138.908 flat angles C4'-P-C4' energy: -125.653 flat angles P-C4'-P energy: -72.020 tors. eta vs tors. theta energy: 4.040 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: 41 Temperature: 1.285714 Total energy: -636.774047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.774047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.774047 (E_RNA) where: Base-Base interactions energy: -219.617 where: short stacking energy: -184.900 Base-Backbone interact. energy: 6.693 local terms energy: -423.850865 where: bonds (distance) C4'-P energy: -110.509 bonds (distance) P-C4' energy: -139.733 flat angles C4'-P-C4' energy: -112.750 flat angles P-C4'-P energy: -62.625 tors. eta vs tors. theta energy: 1.766 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: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -543.614157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.614157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.614157 (E_RNA) where: Base-Base interactions energy: -185.480 where: short stacking energy: -160.509 Base-Backbone interact. energy: 0.673 local terms energy: -358.806915 where: bonds (distance) C4'-P energy: -113.501 bonds (distance) P-C4' energy: -134.421 flat angles C4'-P-C4' energy: -108.156 flat angles P-C4'-P energy: -48.185 tors. eta vs tors. theta energy: 45.456 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: 42 Temperature: 0.900000 Total energy: -1321.129415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.129415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.129415 (E_RNA) where: Base-Base interactions energy: -572.488 where: short stacking energy: -556.829 Base-Backbone interact. energy: -0.306 local terms energy: -748.335723 where: bonds (distance) C4'-P energy: -160.474 bonds (distance) P-C4' energy: -165.429 flat angles C4'-P-C4' energy: -172.811 flat angles P-C4'-P energy: -110.392 tors. eta vs tors. theta energy: -139.230 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: 42 Temperature: 0.964286 Total energy: -1174.064247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.064247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.064247 (E_RNA) where: Base-Base interactions energy: -499.339 where: short stacking energy: -477.121 Base-Backbone interact. energy: -1.152 local terms energy: -673.572687 where: bonds (distance) C4'-P energy: -149.638 bonds (distance) P-C4' energy: -165.419 flat angles C4'-P-C4' energy: -163.344 flat angles P-C4'-P energy: -89.449 tors. eta vs tors. theta energy: -105.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -985.454371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.454371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.454371 (E_RNA) where: Base-Base interactions energy: -366.298 where: short stacking energy: -322.224 Base-Backbone interact. energy: -1.521 local terms energy: -617.635413 where: bonds (distance) C4'-P energy: -160.700 bonds (distance) P-C4' energy: -151.809 flat angles C4'-P-C4' energy: -153.819 flat angles P-C4'-P energy: -93.632 tors. eta vs tors. theta energy: -57.674 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: 5 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -904.103058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.103058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.103058 (E_RNA) where: Base-Base interactions energy: -342.658 where: short stacking energy: -314.915 Base-Backbone interact. energy: 0.821 local terms energy: -562.266281 where: bonds (distance) C4'-P energy: -129.862 bonds (distance) P-C4' energy: -155.706 flat angles C4'-P-C4' energy: -137.078 flat angles P-C4'-P energy: -101.948 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -793.531888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.531888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.531888 (E_RNA) where: Base-Base interactions energy: -275.299 where: short stacking energy: -232.872 Base-Backbone interact. energy: -2.134 local terms energy: -516.098974 where: bonds (distance) C4'-P energy: -142.894 bonds (distance) P-C4' energy: -147.594 flat angles C4'-P-C4' energy: -150.304 flat angles P-C4'-P energy: -68.713 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -690.892398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.892398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.892398 (E_RNA) where: Base-Base interactions energy: -244.564 where: short stacking energy: -217.136 Base-Backbone interact. energy: 3.418 local terms energy: -449.746757 where: bonds (distance) C4'-P energy: -124.819 bonds (distance) P-C4' energy: -135.576 flat angles C4'-P-C4' energy: -103.976 flat angles P-C4'-P energy: -88.460 tors. eta vs tors. theta energy: 3.084 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: 42 Temperature: 1.285714 Total energy: -631.230990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.230990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.230990 (E_RNA) where: Base-Base interactions energy: -200.127 where: short stacking energy: -185.926 Base-Backbone interact. energy: 9.116 local terms energy: -440.220132 where: bonds (distance) C4'-P energy: -148.181 bonds (distance) P-C4' energy: -126.164 flat angles C4'-P-C4' energy: -114.437 flat angles P-C4'-P energy: -68.666 tors. eta vs tors. theta energy: 17.229 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: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -557.320357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.320357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.320357 (E_RNA) where: Base-Base interactions energy: -153.619 where: short stacking energy: -132.646 Base-Backbone interact. energy: -2.550 local terms energy: -401.151672 where: bonds (distance) C4'-P energy: -120.777 bonds (distance) P-C4' energy: -143.532 flat angles C4'-P-C4' energy: -104.923 flat angles P-C4'-P energy: -74.351 tors. eta vs tors. theta energy: 42.431 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: 43 Temperature: 0.900000 Total energy: -1279.940804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.940804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.940804 (E_RNA) where: Base-Base interactions energy: -546.382 where: short stacking energy: -546.280 Base-Backbone interact. energy: 1.104 local terms energy: -734.662401 where: bonds (distance) C4'-P energy: -158.832 bonds (distance) P-C4' energy: -179.111 flat angles C4'-P-C4' energy: -146.284 flat angles P-C4'-P energy: -93.607 tors. eta vs tors. theta energy: -156.829 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: 43 Temperature: 0.964286 Total energy: -1158.955562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.955562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.955562 (E_RNA) where: Base-Base interactions energy: -474.829 where: short stacking energy: -444.499 Base-Backbone interact. energy: 0.434 local terms energy: -684.560386 where: bonds (distance) C4'-P energy: -147.268 bonds (distance) P-C4' energy: -175.312 flat angles C4'-P-C4' energy: -155.633 flat angles P-C4'-P energy: -97.586 tors. eta vs tors. theta energy: -108.762 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: 43 Temperature: 1.028571 Total energy: -987.218637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.218637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.218637 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -361.062 Base-Backbone interact. energy: -0.962 local terms energy: -582.926335 where: bonds (distance) C4'-P energy: -141.273 bonds (distance) P-C4' energy: -151.778 flat angles C4'-P-C4' energy: -147.128 flat angles P-C4'-P energy: -86.454 tors. eta vs tors. theta energy: -56.293 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: 5 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -893.933007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.933007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.933007 (E_RNA) where: Base-Base interactions energy: -342.596 where: short stacking energy: -325.380 Base-Backbone interact. energy: -1.695 local terms energy: -549.641926 where: bonds (distance) C4'-P energy: -142.351 bonds (distance) P-C4' energy: -148.818 flat angles C4'-P-C4' energy: -131.786 flat angles P-C4'-P energy: -76.453 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -833.472027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.472027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.472027 (E_RNA) where: Base-Base interactions energy: -322.397 where: short stacking energy: -276.190 Base-Backbone interact. energy: 1.519 local terms energy: -512.594704 where: bonds (distance) C4'-P energy: -139.397 bonds (distance) P-C4' energy: -145.468 flat angles C4'-P-C4' energy: -135.933 flat angles P-C4'-P energy: -80.197 tors. eta vs tors. theta energy: -11.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -718.627258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.627258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.627258 (E_RNA) where: Base-Base interactions energy: -234.949 where: short stacking energy: -208.044 Base-Backbone interact. energy: 5.807 local terms energy: -489.485552 where: bonds (distance) C4'-P energy: -142.464 bonds (distance) P-C4' energy: -149.215 flat angles C4'-P-C4' energy: -126.747 flat angles P-C4'-P energy: -84.517 tors. eta vs tors. theta energy: 13.458 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: 43 Temperature: 1.285714 Total energy: -653.552392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.552392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.552392 (E_RNA) where: Base-Base interactions energy: -205.076 where: short stacking energy: -184.637 Base-Backbone interact. energy: 1.493 local terms energy: -449.969292 where: bonds (distance) C4'-P energy: -134.298 bonds (distance) P-C4' energy: -142.967 flat angles C4'-P-C4' energy: -97.800 flat angles P-C4'-P energy: -69.529 tors. eta vs tors. theta energy: -5.374 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: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -557.644858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.644858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.644858 (E_RNA) where: Base-Base interactions energy: -188.293 where: short stacking energy: -168.176 Base-Backbone interact. energy: 0.239 local terms energy: -369.590985 where: bonds (distance) C4'-P energy: -121.366 bonds (distance) P-C4' energy: -124.174 flat angles C4'-P-C4' energy: -91.387 flat angles P-C4'-P energy: -42.432 tors. eta vs tors. theta energy: 9.768 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: 44 Temperature: 0.900000 Total energy: -1369.375997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.375997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.375997 (E_RNA) where: Base-Base interactions energy: -608.875 where: short stacking energy: -599.746 Base-Backbone interact. energy: -0.588 local terms energy: -759.913903 where: bonds (distance) C4'-P energy: -157.236 bonds (distance) P-C4' energy: -171.299 flat angles C4'-P-C4' energy: -164.984 flat angles P-C4'-P energy: -104.279 tors. eta vs tors. theta energy: -162.117 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: 44 Temperature: 0.964286 Total energy: -1182.454786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.454786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.454786 (E_RNA) where: Base-Base interactions energy: -488.301 where: short stacking energy: -452.365 Base-Backbone interact. energy: 0.951 local terms energy: -695.104658 where: bonds (distance) C4'-P energy: -149.073 bonds (distance) P-C4' energy: -151.146 flat angles C4'-P-C4' energy: -157.243 flat angles P-C4'-P energy: -112.088 tors. eta vs tors. theta energy: -125.554 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: 44 Temperature: 1.028571 Total energy: -1004.373496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.373496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.373496 (E_RNA) where: Base-Base interactions energy: -365.211 where: short stacking energy: -330.491 Base-Backbone interact. energy: -2.176 local terms energy: -636.986534 where: bonds (distance) C4'-P energy: -153.613 bonds (distance) P-C4' energy: -162.876 flat angles C4'-P-C4' energy: -151.421 flat angles P-C4'-P energy: -103.914 tors. eta vs tors. theta energy: -65.163 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: 5 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -915.217707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.217707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.217707 (E_RNA) where: Base-Base interactions energy: -332.757 where: short stacking energy: -299.596 Base-Backbone interact. energy: 0.969 local terms energy: -583.429474 where: bonds (distance) C4'-P energy: -140.127 bonds (distance) P-C4' energy: -160.696 flat angles C4'-P-C4' energy: -143.402 flat angles P-C4'-P energy: -96.396 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -777.887817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.887817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.887817 (E_RNA) where: Base-Base interactions energy: -276.641 where: short stacking energy: -256.299 Base-Backbone interact. energy: 3.535 local terms energy: -504.781633 where: bonds (distance) C4'-P energy: -145.340 bonds (distance) P-C4' energy: -140.466 flat angles C4'-P-C4' energy: -133.083 flat angles P-C4'-P energy: -65.957 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -707.493823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.493823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.493823 (E_RNA) where: Base-Base interactions energy: -251.316 where: short stacking energy: -235.925 Base-Backbone interact. energy: 2.255 local terms energy: -458.433322 where: bonds (distance) C4'-P energy: -117.486 bonds (distance) P-C4' energy: -144.510 flat angles C4'-P-C4' energy: -126.742 flat angles P-C4'-P energy: -73.153 tors. eta vs tors. theta energy: 3.458 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: 44 Temperature: 1.285714 Total energy: -594.622052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.622052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.622052 (E_RNA) where: Base-Base interactions energy: -186.336 where: short stacking energy: -177.329 Base-Backbone interact. energy: -1.643 local terms energy: -406.643128 where: bonds (distance) C4'-P energy: -121.556 bonds (distance) P-C4' energy: -137.014 flat angles C4'-P-C4' energy: -114.216 flat angles P-C4'-P energy: -55.805 tors. eta vs tors. theta energy: 21.947 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: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -549.038909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.038909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.038909 (E_RNA) where: Base-Base interactions energy: -185.469 where: short stacking energy: -166.044 Base-Backbone interact. energy: 0.101 local terms energy: -363.671024 where: bonds (distance) C4'-P energy: -123.900 bonds (distance) P-C4' energy: -127.587 flat angles C4'-P-C4' energy: -109.946 flat angles P-C4'-P energy: -49.660 tors. eta vs tors. theta energy: 47.421 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: 45 Temperature: 0.900000 Total energy: -1340.477944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.477944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.477944 (E_RNA) where: Base-Base interactions energy: -577.557 where: short stacking energy: -577.463 Base-Backbone interact. energy: -0.583 local terms energy: -762.338461 where: bonds (distance) C4'-P energy: -173.539 bonds (distance) P-C4' energy: -167.758 flat angles C4'-P-C4' energy: -167.408 flat angles P-C4'-P energy: -105.650 tors. eta vs tors. theta energy: -147.983 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: 45 Temperature: 0.964286 Total energy: -1160.403450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.403450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.403450 (E_RNA) where: Base-Base interactions energy: -499.100 where: short stacking energy: -457.823 Base-Backbone interact. energy: -0.495 local terms energy: -660.807887 where: bonds (distance) C4'-P energy: -161.575 bonds (distance) P-C4' energy: -152.008 flat angles C4'-P-C4' energy: -169.913 flat angles P-C4'-P energy: -83.865 tors. eta vs tors. theta energy: -93.447 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: 45 Temperature: 1.028571 Total energy: -986.301316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.301316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.301316 (E_RNA) where: Base-Base interactions energy: -376.956 where: short stacking energy: -337.077 Base-Backbone interact. energy: 1.049 local terms energy: -610.393535 where: bonds (distance) C4'-P energy: -138.631 bonds (distance) P-C4' energy: -157.167 flat angles C4'-P-C4' energy: -149.996 flat angles P-C4'-P energy: -114.803 tors. eta vs tors. theta energy: -49.797 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: 5 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -868.700466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.700466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.700466 (E_RNA) where: Base-Base interactions energy: -334.985 where: short stacking energy: -306.620 Base-Backbone interact. energy: 7.290 local terms energy: -541.005241 where: bonds (distance) C4'-P energy: -139.742 bonds (distance) P-C4' energy: -159.263 flat angles C4'-P-C4' energy: -135.111 flat angles P-C4'-P energy: -76.216 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -793.509099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.509099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.509099 (E_RNA) where: Base-Base interactions energy: -282.128 where: short stacking energy: -254.216 Base-Backbone interact. energy: -0.424 local terms energy: -510.956995 where: bonds (distance) C4'-P energy: -147.786 bonds (distance) P-C4' energy: -148.173 flat angles C4'-P-C4' energy: -124.898 flat angles P-C4'-P energy: -85.914 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -737.210360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.210360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.210360 (E_RNA) where: Base-Base interactions energy: -293.738 where: short stacking energy: -257.591 Base-Backbone interact. energy: 1.304 local terms energy: -444.775648 where: bonds (distance) C4'-P energy: -111.716 bonds (distance) P-C4' energy: -137.053 flat angles C4'-P-C4' energy: -136.554 flat angles P-C4'-P energy: -66.916 tors. eta vs tors. theta energy: 7.463 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: 45 Temperature: 1.285714 Total energy: -600.854329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.854329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.854329 (E_RNA) where: Base-Base interactions energy: -152.748 where: short stacking energy: -133.426 Base-Backbone interact. energy: -1.156 local terms energy: -446.950693 where: bonds (distance) C4'-P energy: -154.696 bonds (distance) P-C4' energy: -145.334 flat angles C4'-P-C4' energy: -112.555 flat angles P-C4'-P energy: -70.135 tors. eta vs tors. theta energy: 35.769 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: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -575.375972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.375972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.375972 (E_RNA) where: Base-Base interactions energy: -184.290 where: short stacking energy: -163.858 Base-Backbone interact. energy: 3.409 local terms energy: -394.495089 where: bonds (distance) C4'-P energy: -101.112 bonds (distance) P-C4' energy: -132.904 flat angles C4'-P-C4' energy: -106.805 flat angles P-C4'-P energy: -75.527 tors. eta vs tors. theta energy: 21.852 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: 46 Temperature: 0.900000 Total energy: -1324.603387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.603387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.603387 (E_RNA) where: Base-Base interactions energy: -588.081 where: short stacking energy: -572.360 Base-Backbone interact. energy: -0.309 local terms energy: -736.213959 where: bonds (distance) C4'-P energy: -159.732 bonds (distance) P-C4' energy: -152.762 flat angles C4'-P-C4' energy: -173.462 flat angles P-C4'-P energy: -108.462 tors. eta vs tors. theta energy: -141.797 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: 46 Temperature: 0.964286 Total energy: -1162.907399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.907399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.907399 (E_RNA) where: Base-Base interactions energy: -501.552 where: short stacking energy: -421.481 Base-Backbone interact. energy: -1.157 local terms energy: -660.198759 where: bonds (distance) C4'-P energy: -139.161 bonds (distance) P-C4' energy: -173.981 flat angles C4'-P-C4' energy: -158.585 flat angles P-C4'-P energy: -101.319 tors. eta vs tors. theta energy: -87.153 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: 46 Temperature: 1.028571 Total energy: -1001.822279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.822279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.822279 (E_RNA) where: Base-Base interactions energy: -373.520 where: short stacking energy: -335.199 Base-Backbone interact. energy: -1.166 local terms energy: -627.136651 where: bonds (distance) C4'-P energy: -144.621 bonds (distance) P-C4' energy: -171.653 flat angles C4'-P-C4' energy: -144.693 flat angles P-C4'-P energy: -98.251 tors. eta vs tors. theta energy: -67.919 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: 5 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -879.865777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.865777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.865777 (E_RNA) where: Base-Base interactions energy: -319.241 where: short stacking energy: -289.326 Base-Backbone interact. energy: 0.705 local terms energy: -561.329669 where: bonds (distance) C4'-P energy: -147.097 bonds (distance) P-C4' energy: -140.115 flat angles C4'-P-C4' energy: -143.020 flat angles P-C4'-P energy: -98.906 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -774.093542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.093542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.093542 (E_RNA) where: Base-Base interactions energy: -269.583 where: short stacking energy: -229.625 Base-Backbone interact. energy: -0.534 local terms energy: -503.975793 where: bonds (distance) C4'-P energy: -125.215 bonds (distance) P-C4' energy: -135.070 flat angles C4'-P-C4' energy: -134.120 flat angles P-C4'-P energy: -90.316 tors. eta vs tors. theta energy: -19.255 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: 4 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -731.927660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.927660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.927660 (E_RNA) where: Base-Base interactions energy: -255.074 where: short stacking energy: -232.533 Base-Backbone interact. energy: 0.374 local terms energy: -477.227843 where: bonds (distance) C4'-P energy: -143.723 bonds (distance) P-C4' energy: -144.336 flat angles C4'-P-C4' energy: -105.526 flat angles P-C4'-P energy: -80.196 tors. eta vs tors. theta energy: -3.447 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: 46 Temperature: 1.285714 Total energy: -648.275289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.275289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.275289 (E_RNA) where: Base-Base interactions energy: -227.444 where: short stacking energy: -198.834 Base-Backbone interact. energy: 1.536 local terms energy: -422.367330 where: bonds (distance) C4'-P energy: -130.943 bonds (distance) P-C4' energy: -132.435 flat angles C4'-P-C4' energy: -103.161 flat angles P-C4'-P energy: -61.045 tors. eta vs tors. theta energy: 5.217 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: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -569.604682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.604682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.604682 (E_RNA) where: Base-Base interactions energy: -219.295 where: short stacking energy: -200.480 Base-Backbone interact. energy: 5.607 local terms energy: -355.916085 where: bonds (distance) C4'-P energy: -119.633 bonds (distance) P-C4' energy: -124.948 flat angles C4'-P-C4' energy: -88.873 flat angles P-C4'-P energy: -48.092 tors. eta vs tors. theta energy: 25.630 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: 47 Temperature: 0.900000 Total energy: -1294.928191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.928191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.928191 (E_RNA) where: Base-Base interactions energy: -549.208 where: short stacking energy: -528.114 Base-Backbone interact. energy: -0.256 local terms energy: -745.464776 where: bonds (distance) C4'-P energy: -156.481 bonds (distance) P-C4' energy: -161.698 flat angles C4'-P-C4' energy: -168.274 flat angles P-C4'-P energy: -119.861 tors. eta vs tors. theta energy: -139.151 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: 47 Temperature: 0.964286 Total energy: -1168.798710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.798710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.798710 (E_RNA) where: Base-Base interactions energy: -510.134 where: short stacking energy: -429.366 Base-Backbone interact. energy: -1.668 local terms energy: -656.996434 where: bonds (distance) C4'-P energy: -150.991 bonds (distance) P-C4' energy: -167.428 flat angles C4'-P-C4' energy: -148.647 flat angles P-C4'-P energy: -85.186 tors. eta vs tors. theta energy: -104.745 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: 47 Temperature: 1.028571 Total energy: -1022.430534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.430534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.430534 (E_RNA) where: Base-Base interactions energy: -383.678 where: short stacking energy: -359.857 Base-Backbone interact. energy: -1.355 local terms energy: -637.397640 where: bonds (distance) C4'-P energy: -150.058 bonds (distance) P-C4' energy: -165.786 flat angles C4'-P-C4' energy: -152.367 flat angles P-C4'-P energy: -104.570 tors. eta vs tors. theta energy: -64.616 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: 7 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -914.854800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.854800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.854800 (E_RNA) where: Base-Base interactions energy: -355.085 where: short stacking energy: -308.384 Base-Backbone interact. energy: 2.545 local terms energy: -562.314379 where: bonds (distance) C4'-P energy: -134.556 bonds (distance) P-C4' energy: -144.961 flat angles C4'-P-C4' energy: -145.430 flat angles P-C4'-P energy: -91.781 tors. eta vs tors. theta energy: -45.586 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: 47 Temperature: 1.157143 Total energy: -788.766676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.766676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.766676 (E_RNA) where: Base-Base interactions energy: -285.745 where: short stacking energy: -269.391 Base-Backbone interact. energy: -1.585 local terms energy: -501.436767 where: bonds (distance) C4'-P energy: -133.501 bonds (distance) P-C4' energy: -156.002 flat angles C4'-P-C4' energy: -122.419 flat angles P-C4'-P energy: -70.609 tors. eta vs tors. theta energy: -18.906 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: 4 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -729.845118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.845118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.845118 (E_RNA) where: Base-Base interactions energy: -250.426 where: short stacking energy: -206.644 Base-Backbone interact. energy: -1.911 local terms energy: -477.507774 where: bonds (distance) C4'-P energy: -155.242 bonds (distance) P-C4' energy: -143.750 flat angles C4'-P-C4' energy: -116.785 flat angles P-C4'-P energy: -63.400 tors. eta vs tors. theta energy: 1.669 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: 47 Temperature: 1.285714 Total energy: -635.906550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.906550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.906550 (E_RNA) where: Base-Base interactions energy: -213.280 where: short stacking energy: -200.664 Base-Backbone interact. energy: 3.527 local terms energy: -426.153026 where: bonds (distance) C4'-P energy: -113.903 bonds (distance) P-C4' energy: -135.309 flat angles C4'-P-C4' energy: -116.895 flat angles P-C4'-P energy: -78.650 tors. eta vs tors. theta energy: 18.604 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: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -542.042582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.042582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.042582 (E_RNA) where: Base-Base interactions energy: -185.724 where: short stacking energy: -148.997 Base-Backbone interact. energy: 4.436 local terms energy: -360.754024 where: bonds (distance) C4'-P energy: -121.064 bonds (distance) P-C4' energy: -137.326 flat angles C4'-P-C4' energy: -98.961 flat angles P-C4'-P energy: -51.888 tors. eta vs tors. theta energy: 48.486 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: 48 Temperature: 0.900000 Total energy: -1315.942508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.942508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.942508 (E_RNA) where: Base-Base interactions energy: -553.872 where: short stacking energy: -540.064 Base-Backbone interact. energy: 0.211 local terms energy: -762.281393 where: bonds (distance) C4'-P energy: -156.707 bonds (distance) P-C4' energy: -180.248 flat angles C4'-P-C4' energy: -160.102 flat angles P-C4'-P energy: -115.645 tors. eta vs tors. theta energy: -149.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -1158.215430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.215430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.215430 (E_RNA) where: Base-Base interactions energy: -508.159 where: short stacking energy: -442.695 Base-Backbone interact. energy: -2.056 local terms energy: -648.000845 where: bonds (distance) C4'-P energy: -162.434 bonds (distance) P-C4' energy: -162.477 flat angles C4'-P-C4' energy: -146.831 flat angles P-C4'-P energy: -81.293 tors. eta vs tors. theta energy: -94.966 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: 48 Temperature: 1.028571 Total energy: -976.818691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.818691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.818691 (E_RNA) where: Base-Base interactions energy: -392.891 where: short stacking energy: -361.523 Base-Backbone interact. energy: 2.287 local terms energy: -586.214524 where: bonds (distance) C4'-P energy: -146.045 bonds (distance) P-C4' energy: -146.131 flat angles C4'-P-C4' energy: -145.334 flat angles P-C4'-P energy: -103.509 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -944.522387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.522387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.522387 (E_RNA) where: Base-Base interactions energy: -386.992 where: short stacking energy: -359.780 Base-Backbone interact. energy: -1.426 local terms energy: -556.104958 where: bonds (distance) C4'-P energy: -153.147 bonds (distance) P-C4' energy: -119.726 flat angles C4'-P-C4' energy: -143.801 flat angles P-C4'-P energy: -80.955 tors. eta vs tors. theta energy: -58.477 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: 48 Temperature: 1.157143 Total energy: -799.972836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.972836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.972836 (E_RNA) where: Base-Base interactions energy: -266.713 where: short stacking energy: -257.805 Base-Backbone interact. energy: 0.648 local terms energy: -533.907777 where: bonds (distance) C4'-P energy: -162.258 bonds (distance) P-C4' energy: -141.496 flat angles C4'-P-C4' energy: -118.889 flat angles P-C4'-P energy: -80.781 tors. eta vs tors. theta energy: -30.485 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: 4 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -689.369693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.369693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.369693 (E_RNA) where: Base-Base interactions energy: -246.213 where: short stacking energy: -222.488 Base-Backbone interact. energy: -4.170 local terms energy: -438.986708 where: bonds (distance) C4'-P energy: -120.421 bonds (distance) P-C4' energy: -144.439 flat angles C4'-P-C4' energy: -106.484 flat angles P-C4'-P energy: -75.407 tors. eta vs tors. theta energy: 7.764 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: 48 Temperature: 1.285714 Total energy: -649.545302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.545302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.545302 (E_RNA) where: Base-Base interactions energy: -202.181 where: short stacking energy: -205.626 Base-Backbone interact. energy: 6.613 local terms energy: -453.976972 where: bonds (distance) C4'-P energy: -135.760 bonds (distance) P-C4' energy: -145.857 flat angles C4'-P-C4' energy: -123.571 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: 3.595 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: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -542.944630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.944630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.944630 (E_RNA) where: Base-Base interactions energy: -170.270 where: short stacking energy: -148.819 Base-Backbone interact. energy: -1.104 local terms energy: -371.570607 where: bonds (distance) C4'-P energy: -127.807 bonds (distance) P-C4' energy: -137.435 flat angles C4'-P-C4' energy: -87.231 flat angles P-C4'-P energy: -58.963 tors. eta vs tors. theta energy: 39.865 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: 49 Temperature: 0.900000 Total energy: -1242.748096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.748096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.748096 (E_RNA) where: Base-Base interactions energy: -519.559 where: short stacking energy: -494.418 Base-Backbone interact. energy: -0.748 local terms energy: -722.440820 where: bonds (distance) C4'-P energy: -161.707 bonds (distance) P-C4' energy: -173.694 flat angles C4'-P-C4' energy: -166.652 flat angles P-C4'-P energy: -107.728 tors. eta vs tors. theta energy: -112.661 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: 49 Temperature: 0.964286 Total energy: -1186.380754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.380754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.380754 (E_RNA) where: Base-Base interactions energy: -515.763 where: short stacking energy: -475.069 Base-Backbone interact. energy: -1.619 local terms energy: -668.998989 where: bonds (distance) C4'-P energy: -156.019 bonds (distance) P-C4' energy: -164.540 flat angles C4'-P-C4' energy: -148.699 flat angles P-C4'-P energy: -100.125 tors. eta vs tors. theta energy: -99.616 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: 49 Temperature: 1.028571 Total energy: -976.951762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.951762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.951762 (E_RNA) where: Base-Base interactions energy: -397.662 where: short stacking energy: -366.412 Base-Backbone interact. energy: 1.449 local terms energy: -580.738337 where: bonds (distance) C4'-P energy: -152.644 bonds (distance) P-C4' energy: -162.720 flat angles C4'-P-C4' energy: -130.283 flat angles P-C4'-P energy: -94.745 tors. eta vs tors. theta energy: -40.347 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: 7 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -922.630790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.630790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.630790 (E_RNA) where: Base-Base interactions energy: -360.683 where: short stacking energy: -315.115 Base-Backbone interact. energy: -0.477 local terms energy: -561.470863 where: bonds (distance) C4'-P energy: -140.332 bonds (distance) P-C4' energy: -151.792 flat angles C4'-P-C4' energy: -143.464 flat angles P-C4'-P energy: -84.752 tors. eta vs tors. theta energy: -41.131 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: 49 Temperature: 1.157143 Total energy: -796.924550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.924550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.924550 (E_RNA) where: Base-Base interactions energy: -276.496 where: short stacking energy: -257.915 Base-Backbone interact. energy: 6.483 local terms energy: -526.911899 where: bonds (distance) C4'-P energy: -148.504 bonds (distance) P-C4' energy: -135.029 flat angles C4'-P-C4' energy: -132.427 flat angles P-C4'-P energy: -84.535 tors. eta vs tors. theta energy: -26.416 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: 4 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -721.101363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.101363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.101363 (E_RNA) where: Base-Base interactions energy: -239.596 where: short stacking energy: -218.477 Base-Backbone interact. energy: 3.837 local terms energy: -485.341687 where: bonds (distance) C4'-P energy: -139.333 bonds (distance) P-C4' energy: -137.810 flat angles C4'-P-C4' energy: -141.868 flat angles P-C4'-P energy: -75.169 tors. eta vs tors. theta energy: 8.838 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: 49 Temperature: 1.285714 Total energy: -682.560106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.560106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.560106 (E_RNA) where: Base-Base interactions energy: -236.128 where: short stacking energy: -222.991 Base-Backbone interact. energy: -1.975 local terms energy: -444.457237 where: bonds (distance) C4'-P energy: -119.668 bonds (distance) P-C4' energy: -133.619 flat angles C4'-P-C4' energy: -114.334 flat angles P-C4'-P energy: -72.722 tors. eta vs tors. theta energy: -4.113 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: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -546.779953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.779953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.779953 (E_RNA) where: Base-Base interactions energy: -163.802 where: short stacking energy: -149.740 Base-Backbone interact. energy: 7.631 local terms energy: -390.608948 where: bonds (distance) C4'-P energy: -121.733 bonds (distance) P-C4' energy: -134.123 flat angles C4'-P-C4' energy: -117.338 flat angles P-C4'-P energy: -55.599 tors. eta vs tors. theta energy: 38.183 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: 50 Temperature: 0.900000 Total energy: -1302.195581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.195581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.195581 (E_RNA) where: Base-Base interactions energy: -546.233 where: short stacking energy: -534.039 Base-Backbone interact. energy: -0.094 local terms energy: -755.868676 where: bonds (distance) C4'-P energy: -168.905 bonds (distance) P-C4' energy: -169.525 flat angles C4'-P-C4' energy: -161.359 flat angles P-C4'-P energy: -111.609 tors. eta vs tors. theta energy: -144.470 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: 50 Temperature: 0.964286 Total energy: -1157.954098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.954098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.954098 (E_RNA) where: Base-Base interactions energy: -492.274 where: short stacking energy: -427.268 Base-Backbone interact. energy: -1.545 local terms energy: -664.135224 where: bonds (distance) C4'-P energy: -160.364 bonds (distance) P-C4' energy: -159.073 flat angles C4'-P-C4' energy: -152.540 flat angles P-C4'-P energy: -96.966 tors. eta vs tors. theta energy: -95.193 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: 50 Temperature: 1.028571 Total energy: -977.078185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.078185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.078185 (E_RNA) where: Base-Base interactions energy: -373.733 where: short stacking energy: -355.164 Base-Backbone interact. energy: 0.460 local terms energy: -603.805570 where: bonds (distance) C4'-P energy: -151.823 bonds (distance) P-C4' energy: -156.739 flat angles C4'-P-C4' energy: -154.706 flat angles P-C4'-P energy: -96.572 tors. eta vs tors. theta energy: -43.965 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: 7 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -883.213340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.213340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.213340 (E_RNA) where: Base-Base interactions energy: -360.726 where: short stacking energy: -323.674 Base-Backbone interact. energy: 1.170 local terms energy: -523.657656 where: bonds (distance) C4'-P energy: -151.218 bonds (distance) P-C4' energy: -134.164 flat angles C4'-P-C4' energy: -126.814 flat angles P-C4'-P energy: -87.270 tors. eta vs tors. theta energy: -24.191 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: 50 Temperature: 1.157143 Total energy: -781.348267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.348267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.348267 (E_RNA) where: Base-Base interactions energy: -277.584 where: short stacking energy: -264.253 Base-Backbone interact. energy: 2.684 local terms energy: -506.448571 where: bonds (distance) C4'-P energy: -142.539 bonds (distance) P-C4' energy: -158.074 flat angles C4'-P-C4' energy: -131.022 flat angles P-C4'-P energy: -71.779 tors. eta vs tors. theta energy: -3.035 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: 4 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -669.885299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.885299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.885299 (E_RNA) where: Base-Base interactions energy: -210.496 where: short stacking energy: -198.582 Base-Backbone interact. energy: -0.078 local terms energy: -459.311541 where: bonds (distance) C4'-P energy: -129.724 bonds (distance) P-C4' energy: -146.725 flat angles C4'-P-C4' energy: -127.537 flat angles P-C4'-P energy: -71.631 tors. eta vs tors. theta energy: 16.306 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: 50 Temperature: 1.285714 Total energy: -666.727940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.727940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.727940 (E_RNA) where: Base-Base interactions energy: -233.278 where: short stacking energy: -214.039 Base-Backbone interact. energy: -1.346 local terms energy: -432.103468 where: bonds (distance) C4'-P energy: -131.664 bonds (distance) P-C4' energy: -130.995 flat angles C4'-P-C4' energy: -126.045 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -3.597 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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -591.827366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.827366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.827366 (E_RNA) where: Base-Base interactions energy: -216.257 where: short stacking energy: -182.238 Base-Backbone interact. energy: -1.349 local terms energy: -374.220715 where: bonds (distance) C4'-P energy: -110.743 bonds (distance) P-C4' energy: -142.240 flat angles C4'-P-C4' energy: -102.901 flat angles P-C4'-P energy: -60.012 tors. eta vs tors. theta energy: 41.675 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: 51 Temperature: 0.900000 Total energy: -1301.284811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.284811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.284811 (E_RNA) where: Base-Base interactions energy: -579.561 where: short stacking energy: -555.687 Base-Backbone interact. energy: -1.467 local terms energy: -720.256314 where: bonds (distance) C4'-P energy: -160.414 bonds (distance) P-C4' energy: -158.747 flat angles C4'-P-C4' energy: -167.513 flat angles P-C4'-P energy: -111.701 tors. eta vs tors. theta energy: -121.880 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: 51 Temperature: 0.964286 Total energy: -1147.780857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.780857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.780857 (E_RNA) where: Base-Base interactions energy: -502.390 where: short stacking energy: -439.956 Base-Backbone interact. energy: -0.672 local terms energy: -644.718222 where: bonds (distance) C4'-P energy: -170.144 bonds (distance) P-C4' energy: -154.240 flat angles C4'-P-C4' energy: -149.786 flat angles P-C4'-P energy: -89.784 tors. eta vs tors. theta energy: -80.765 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: 51 Temperature: 1.028571 Total energy: -1020.518789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.518789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.518789 (E_RNA) where: Base-Base interactions energy: -390.315 where: short stacking energy: -368.655 Base-Backbone interact. energy: 1.271 local terms energy: -631.474099 where: bonds (distance) C4'-P energy: -149.202 bonds (distance) P-C4' energy: -166.792 flat angles C4'-P-C4' energy: -138.312 flat angles P-C4'-P energy: -103.477 tors. eta vs tors. theta energy: -73.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -866.354645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.354645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.354645 (E_RNA) where: Base-Base interactions energy: -336.881 where: short stacking energy: -303.711 Base-Backbone interact. energy: -2.142 local terms energy: -527.332144 where: bonds (distance) C4'-P energy: -128.705 bonds (distance) P-C4' energy: -159.710 flat angles C4'-P-C4' energy: -127.773 flat angles P-C4'-P energy: -90.303 tors. eta vs tors. theta energy: -20.841 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: 51 Temperature: 1.157143 Total energy: -820.645486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.645486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.645486 (E_RNA) where: Base-Base interactions energy: -310.588 where: short stacking energy: -283.429 Base-Backbone interact. energy: -2.944 local terms energy: -507.113749 where: bonds (distance) C4'-P energy: -128.266 bonds (distance) P-C4' energy: -152.058 flat angles C4'-P-C4' energy: -122.107 flat angles P-C4'-P energy: -68.862 tors. eta vs tors. theta energy: -35.821 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: 4 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -729.957180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.957180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.957180 (E_RNA) where: Base-Base interactions energy: -266.383 where: short stacking energy: -211.252 Base-Backbone interact. energy: -1.605 local terms energy: -461.969243 where: bonds (distance) C4'-P energy: -128.788 bonds (distance) P-C4' energy: -133.276 flat angles C4'-P-C4' energy: -126.026 flat angles P-C4'-P energy: -70.648 tors. eta vs tors. theta energy: -3.231 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: 51 Temperature: 1.285714 Total energy: -585.054194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.054194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.054194 (E_RNA) where: Base-Base interactions energy: -171.217 where: short stacking energy: -159.736 Base-Backbone interact. energy: -1.629 local terms energy: -412.208037 where: bonds (distance) C4'-P energy: -153.642 bonds (distance) P-C4' energy: -140.191 flat angles C4'-P-C4' energy: -100.466 flat angles P-C4'-P energy: -72.863 tors. eta vs tors. theta energy: 54.954 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: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -522.909964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.909964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.909964 (E_RNA) where: Base-Base interactions energy: -158.742 where: short stacking energy: -147.284 Base-Backbone interact. energy: 4.912 local terms energy: -369.080236 where: bonds (distance) C4'-P energy: -108.666 bonds (distance) P-C4' energy: -143.053 flat angles C4'-P-C4' energy: -115.299 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: 39.199 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: 52 Temperature: 0.900000 Total energy: -1322.405650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.405650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.405650 (E_RNA) where: Base-Base interactions energy: -569.427 where: short stacking energy: -556.894 Base-Backbone interact. energy: -0.550 local terms energy: -752.428553 where: bonds (distance) C4'-P energy: -163.183 bonds (distance) P-C4' energy: -176.591 flat angles C4'-P-C4' energy: -161.326 flat angles P-C4'-P energy: -116.583 tors. eta vs tors. theta energy: -134.745 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: 52 Temperature: 0.964286 Total energy: -1171.807909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.807909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.807909 (E_RNA) where: Base-Base interactions energy: -515.398 where: short stacking energy: -440.060 Base-Backbone interact. energy: -0.970 local terms energy: -655.439908 where: bonds (distance) C4'-P energy: -162.857 bonds (distance) P-C4' energy: -164.214 flat angles C4'-P-C4' energy: -155.182 flat angles P-C4'-P energy: -81.450 tors. eta vs tors. theta energy: -91.737 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: 52 Temperature: 1.028571 Total energy: -1019.656899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.656899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.656899 (E_RNA) where: Base-Base interactions energy: -395.737 where: short stacking energy: -365.735 Base-Backbone interact. energy: -4.145 local terms energy: -619.774603 where: bonds (distance) C4'-P energy: -147.117 bonds (distance) P-C4' energy: -166.453 flat angles C4'-P-C4' energy: -143.498 flat angles P-C4'-P energy: -99.240 tors. eta vs tors. theta energy: -63.468 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: 7 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -862.640412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.640412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.640412 (E_RNA) where: Base-Base interactions energy: -324.830 where: short stacking energy: -313.654 Base-Backbone interact. energy: -1.862 local terms energy: -535.948475 where: bonds (distance) C4'-P energy: -125.489 bonds (distance) P-C4' energy: -158.931 flat angles C4'-P-C4' energy: -139.947 flat angles P-C4'-P energy: -91.333 tors. eta vs tors. theta energy: -20.249 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: 52 Temperature: 1.157143 Total energy: -796.661229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.661229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.661229 (E_RNA) where: Base-Base interactions energy: -303.589 where: short stacking energy: -288.830 Base-Backbone interact. energy: 0.991 local terms energy: -494.063075 where: bonds (distance) C4'-P energy: -129.324 bonds (distance) P-C4' energy: -144.515 flat angles C4'-P-C4' energy: -129.919 flat angles P-C4'-P energy: -74.379 tors. eta vs tors. theta energy: -15.925 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: 4 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -716.456246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.456246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.456246 (E_RNA) where: Base-Base interactions energy: -266.970 where: short stacking energy: -203.595 Base-Backbone interact. energy: 0.844 local terms energy: -450.330465 where: bonds (distance) C4'-P energy: -121.188 bonds (distance) P-C4' energy: -145.579 flat angles C4'-P-C4' energy: -99.503 flat angles P-C4'-P energy: -81.848 tors. eta vs tors. theta energy: -2.212 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: 6 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -614.967066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.967066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.967066 (E_RNA) where: Base-Base interactions energy: -213.058 where: short stacking energy: -176.153 Base-Backbone interact. energy: -3.045 local terms energy: -398.864000 where: bonds (distance) C4'-P energy: -131.641 bonds (distance) P-C4' energy: -145.808 flat angles C4'-P-C4' energy: -110.714 flat angles P-C4'-P energy: -54.130 tors. eta vs tors. theta energy: 43.429 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: 52 Temperature: 1.350000 Total energy: -523.282539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.282539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.282539 (E_RNA) where: Base-Base interactions energy: -160.483 where: short stacking energy: -134.529 Base-Backbone interact. energy: 2.043 local terms energy: -364.842684 where: bonds (distance) C4'-P energy: -108.280 bonds (distance) P-C4' energy: -120.378 flat angles C4'-P-C4' energy: -109.854 flat angles P-C4'-P energy: -69.749 tors. eta vs tors. theta energy: 43.418 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: 53 Temperature: 0.900000 Total energy: -1371.962921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.962921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.962921 (E_RNA) where: Base-Base interactions energy: -577.681 where: short stacking energy: -551.823 Base-Backbone interact. energy: -0.307 local terms energy: -793.974976 where: bonds (distance) C4'-P energy: -163.764 bonds (distance) P-C4' energy: -182.218 flat angles C4'-P-C4' energy: -162.095 flat angles P-C4'-P energy: -124.488 tors. eta vs tors. theta energy: -161.410 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: 53 Temperature: 0.964286 Total energy: -1210.893026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.893026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.893026 (E_RNA) where: Base-Base interactions energy: -558.935 where: short stacking energy: -488.935 Base-Backbone interact. energy: 1.126 local terms energy: -653.084060 where: bonds (distance) C4'-P energy: -144.941 bonds (distance) P-C4' energy: -147.804 flat angles C4'-P-C4' energy: -154.560 flat angles P-C4'-P energy: -101.653 tors. eta vs tors. theta energy: -104.126 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: 53 Temperature: 1.028571 Total energy: -974.363279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.363279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.363279 (E_RNA) where: Base-Base interactions energy: -372.330 where: short stacking energy: -343.445 Base-Backbone interact. energy: -0.394 local terms energy: -601.639146 where: bonds (distance) C4'-P energy: -158.012 bonds (distance) P-C4' energy: -151.615 flat angles C4'-P-C4' energy: -145.753 flat angles P-C4'-P energy: -91.741 tors. eta vs tors. theta energy: -54.519 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: 7 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -874.677493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.677493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.677493 (E_RNA) where: Base-Base interactions energy: -320.343 where: short stacking energy: -279.868 Base-Backbone interact. energy: 3.551 local terms energy: -557.886023 where: bonds (distance) C4'-P energy: -142.678 bonds (distance) P-C4' energy: -153.244 flat angles C4'-P-C4' energy: -138.840 flat angles P-C4'-P energy: -84.756 tors. eta vs tors. theta energy: -38.367 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: 53 Temperature: 1.157143 Total energy: -784.001114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.001114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.001114 (E_RNA) where: Base-Base interactions energy: -259.430 where: short stacking energy: -240.052 Base-Backbone interact. energy: -0.141 local terms energy: -524.429856 where: bonds (distance) C4'-P energy: -130.510 bonds (distance) P-C4' energy: -147.057 flat angles C4'-P-C4' energy: -133.689 flat angles P-C4'-P energy: -75.657 tors. eta vs tors. theta energy: -37.518 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: 4 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -703.878542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.878542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.878542 (E_RNA) where: Base-Base interactions energy: -256.518 where: short stacking energy: -220.606 Base-Backbone interact. energy: -1.686 local terms energy: -445.674840 where: bonds (distance) C4'-P energy: -112.017 bonds (distance) P-C4' energy: -151.106 flat angles C4'-P-C4' energy: -126.703 flat angles P-C4'-P energy: -67.992 tors. eta vs tors. theta energy: 12.143 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: 6 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -653.184969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.184969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.184969 (E_RNA) where: Base-Base interactions energy: -204.047 where: short stacking energy: -178.696 Base-Backbone interact. energy: 2.789 local terms energy: -451.926388 where: bonds (distance) C4'-P energy: -129.278 bonds (distance) P-C4' energy: -145.325 flat angles C4'-P-C4' energy: -123.287 flat angles P-C4'-P energy: -65.553 tors. eta vs tors. theta energy: 11.517 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: 53 Temperature: 1.350000 Total energy: -597.372886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.372886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.372886 (E_RNA) where: Base-Base interactions energy: -190.763 where: short stacking energy: -185.766 Base-Backbone interact. energy: 8.264 local terms energy: -414.873087 where: bonds (distance) C4'-P energy: -125.471 bonds (distance) P-C4' energy: -133.948 flat angles C4'-P-C4' energy: -122.075 flat angles P-C4'-P energy: -66.984 tors. eta vs tors. theta energy: 33.605 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: 54 Temperature: 0.900000 Total energy: -1355.340971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.340971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.340971 (E_RNA) where: Base-Base interactions energy: -571.927 where: short stacking energy: -538.887 Base-Backbone interact. energy: 0.648 local terms energy: -784.062082 where: bonds (distance) C4'-P energy: -169.379 bonds (distance) P-C4' energy: -163.239 flat angles C4'-P-C4' energy: -169.110 flat angles P-C4'-P energy: -123.009 tors. eta vs tors. theta energy: -159.324 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: 54 Temperature: 0.964286 Total energy: -1207.791120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.791120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.791120 (E_RNA) where: Base-Base interactions energy: -543.046 where: short stacking energy: -475.550 Base-Backbone interact. energy: 0.860 local terms energy: -665.604562 where: bonds (distance) C4'-P energy: -156.556 bonds (distance) P-C4' energy: -150.578 flat angles C4'-P-C4' energy: -149.639 flat angles P-C4'-P energy: -105.991 tors. eta vs tors. theta energy: -102.841 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: 54 Temperature: 1.028571 Total energy: -1021.796281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.796281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.796281 (E_RNA) where: Base-Base interactions energy: -408.071 where: short stacking energy: -386.709 Base-Backbone interact. energy: 2.817 local terms energy: -616.542167 where: bonds (distance) C4'-P energy: -136.956 bonds (distance) P-C4' energy: -177.250 flat angles C4'-P-C4' energy: -137.234 flat angles P-C4'-P energy: -92.635 tors. eta vs tors. theta energy: -72.468 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: 7 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -897.190467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.190467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.190467 (E_RNA) where: Base-Base interactions energy: -336.885 where: short stacking energy: -289.938 Base-Backbone interact. energy: 6.251 local terms energy: -566.556217 where: bonds (distance) C4'-P energy: -132.651 bonds (distance) P-C4' energy: -163.478 flat angles C4'-P-C4' energy: -149.907 flat angles P-C4'-P energy: -76.240 tors. eta vs tors. theta energy: -44.280 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: 54 Temperature: 1.157143 Total energy: -819.191110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.191110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.191110 (E_RNA) where: Base-Base interactions energy: -312.749 where: short stacking energy: -275.621 Base-Backbone interact. energy: -1.485 local terms energy: -504.956401 where: bonds (distance) C4'-P energy: -132.376 bonds (distance) P-C4' energy: -147.918 flat angles C4'-P-C4' energy: -116.982 flat angles P-C4'-P energy: -76.582 tors. eta vs tors. theta energy: -31.099 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: 4 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -675.159777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.159777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.159777 (E_RNA) where: Base-Base interactions energy: -242.076 where: short stacking energy: -209.029 Base-Backbone interact. energy: 1.090 local terms energy: -434.173655 where: bonds (distance) C4'-P energy: -127.481 bonds (distance) P-C4' energy: -138.149 flat angles C4'-P-C4' energy: -139.099 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: 9.534 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: 6 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -632.371137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.371137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.371137 (E_RNA) where: Base-Base interactions energy: -217.346 where: short stacking energy: -202.917 Base-Backbone interact. energy: -0.976 local terms energy: -414.049757 where: bonds (distance) C4'-P energy: -131.298 bonds (distance) P-C4' energy: -115.805 flat angles C4'-P-C4' energy: -103.366 flat angles P-C4'-P energy: -72.472 tors. eta vs tors. theta energy: 8.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -570.033230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.033230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.033230 (E_RNA) where: Base-Base interactions energy: -188.342 where: short stacking energy: -167.721 Base-Backbone interact. energy: 5.949 local terms energy: -387.640380 where: bonds (distance) C4'-P energy: -121.048 bonds (distance) P-C4' energy: -138.364 flat angles C4'-P-C4' energy: -113.852 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: 22.556 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: 55 Temperature: 0.900000 Total energy: -1351.020609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.020609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.020609 (E_RNA) where: Base-Base interactions energy: -596.892 where: short stacking energy: -568.149 Base-Backbone interact. energy: -0.772 local terms energy: -753.356179 where: bonds (distance) C4'-P energy: -175.089 bonds (distance) P-C4' energy: -170.722 flat angles C4'-P-C4' energy: -163.167 flat angles P-C4'-P energy: -95.886 tors. eta vs tors. theta energy: -148.492 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: 55 Temperature: 0.964286 Total energy: -1154.156232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.156232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.156232 (E_RNA) where: Base-Base interactions energy: -515.013 where: short stacking energy: -455.080 Base-Backbone interact. energy: 3.438 local terms energy: -642.580884 where: bonds (distance) C4'-P energy: -150.913 bonds (distance) P-C4' energy: -167.622 flat angles C4'-P-C4' energy: -140.337 flat angles P-C4'-P energy: -94.334 tors. eta vs tors. theta energy: -89.376 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: 55 Temperature: 1.028571 Total energy: -964.410923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.410923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.410923 (E_RNA) where: Base-Base interactions energy: -364.901 where: short stacking energy: -345.608 Base-Backbone interact. energy: -0.943 local terms energy: -598.567413 where: bonds (distance) C4'-P energy: -146.283 bonds (distance) P-C4' energy: -156.958 flat angles C4'-P-C4' energy: -147.932 flat angles P-C4'-P energy: -80.343 tors. eta vs tors. theta energy: -67.052 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: 7 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -928.000505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.000505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.000505 (E_RNA) where: Base-Base interactions energy: -376.562 where: short stacking energy: -323.859 Base-Backbone interact. energy: 5.756 local terms energy: -557.194913 where: bonds (distance) C4'-P energy: -140.560 bonds (distance) P-C4' energy: -144.182 flat angles C4'-P-C4' energy: -139.112 flat angles P-C4'-P energy: -96.031 tors. eta vs tors. theta energy: -37.309 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: 55 Temperature: 1.157143 Total energy: -896.560991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.560991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.560991 (E_RNA) where: Base-Base interactions energy: -348.886 where: short stacking energy: -323.143 Base-Backbone interact. energy: -0.176 local terms energy: -547.498780 where: bonds (distance) C4'-P energy: -135.320 bonds (distance) P-C4' energy: -158.407 flat angles C4'-P-C4' energy: -148.438 flat angles P-C4'-P energy: -71.347 tors. eta vs tors. theta energy: -33.987 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: 55 Temperature: 1.221429 Total energy: -676.578894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.578894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.578894 (E_RNA) where: Base-Base interactions energy: -204.813 where: short stacking energy: -191.793 Base-Backbone interact. energy: -1.130 local terms energy: -470.635909 where: bonds (distance) C4'-P energy: -155.348 bonds (distance) P-C4' energy: -139.580 flat angles C4'-P-C4' energy: -101.683 flat angles P-C4'-P energy: -80.515 tors. eta vs tors. theta energy: 6.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -665.296939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.296939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.296939 (E_RNA) where: Base-Base interactions energy: -224.401 where: short stacking energy: -207.426 Base-Backbone interact. energy: 3.521 local terms energy: -444.417371 where: bonds (distance) C4'-P energy: -132.207 bonds (distance) P-C4' energy: -148.081 flat angles C4'-P-C4' energy: -104.123 flat angles P-C4'-P energy: -73.331 tors. eta vs tors. theta energy: 13.325 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: 55 Temperature: 1.350000 Total energy: -549.452695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.452695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.452695 (E_RNA) where: Base-Base interactions energy: -172.740 where: short stacking energy: -148.787 Base-Backbone interact. energy: 1.749 local terms energy: -378.462199 where: bonds (distance) C4'-P energy: -141.301 bonds (distance) P-C4' energy: -133.837 flat angles C4'-P-C4' energy: -87.876 flat angles P-C4'-P energy: -50.975 tors. eta vs tors. theta energy: 35.527 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: 56 Temperature: 0.900000 Total energy: -1305.392967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.392967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.392967 (E_RNA) where: Base-Base interactions energy: -545.038 where: short stacking energy: -527.601 Base-Backbone interact. energy: 0.849 local terms energy: -761.204052 where: bonds (distance) C4'-P energy: -159.945 bonds (distance) P-C4' energy: -173.200 flat angles C4'-P-C4' energy: -177.020 flat angles P-C4'-P energy: -123.455 tors. eta vs tors. theta energy: -127.584 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: 56 Temperature: 0.964286 Total energy: -1177.231659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.231659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.231659 (E_RNA) where: Base-Base interactions energy: -537.242 where: short stacking energy: -465.265 Base-Backbone interact. energy: -1.049 local terms energy: -638.941157 where: bonds (distance) C4'-P energy: -140.646 bonds (distance) P-C4' energy: -145.225 flat angles C4'-P-C4' energy: -182.200 flat angles P-C4'-P energy: -84.473 tors. eta vs tors. theta energy: -86.397 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: 56 Temperature: 1.028571 Total energy: -967.182279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.182279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.182279 (E_RNA) where: Base-Base interactions energy: -358.678 where: short stacking energy: -347.332 Base-Backbone interact. energy: 5.726 local terms energy: -614.229637 where: bonds (distance) C4'-P energy: -145.975 bonds (distance) P-C4' energy: -144.118 flat angles C4'-P-C4' energy: -175.555 flat angles P-C4'-P energy: -88.901 tors. eta vs tors. theta energy: -59.681 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: 7 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -925.493272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.493272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.493272 (E_RNA) where: Base-Base interactions energy: -354.611 where: short stacking energy: -309.389 Base-Backbone interact. energy: -0.505 local terms energy: -570.376364 where: bonds (distance) C4'-P energy: -157.131 bonds (distance) P-C4' energy: -147.353 flat angles C4'-P-C4' energy: -132.963 flat angles P-C4'-P energy: -100.146 tors. eta vs tors. theta energy: -32.784 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: 56 Temperature: 1.157143 Total energy: -864.408888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.408888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.408888 (E_RNA) where: Base-Base interactions energy: -330.950 where: short stacking energy: -314.646 Base-Backbone interact. energy: 1.570 local terms energy: -535.029150 where: bonds (distance) C4'-P energy: -137.575 bonds (distance) P-C4' energy: -154.583 flat angles C4'-P-C4' energy: -139.973 flat angles P-C4'-P energy: -68.411 tors. eta vs tors. theta energy: -34.487 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: 56 Temperature: 1.221429 Total energy: -672.620190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.620190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.620190 (E_RNA) where: Base-Base interactions energy: -208.738 where: short stacking energy: -183.386 Base-Backbone interact. energy: 1.003 local terms energy: -464.885705 where: bonds (distance) C4'-P energy: -136.608 bonds (distance) P-C4' energy: -152.722 flat angles C4'-P-C4' energy: -114.747 flat angles P-C4'-P energy: -88.209 tors. eta vs tors. theta energy: 27.401 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: 56 Temperature: 1.285714 Total energy: -671.403404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.403404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.403404 (E_RNA) where: Base-Base interactions energy: -208.908 where: short stacking energy: -184.791 Base-Backbone interact. energy: -0.664 local terms energy: -461.831864 where: bonds (distance) C4'-P energy: -132.291 bonds (distance) P-C4' energy: -125.681 flat angles C4'-P-C4' energy: -133.108 flat angles P-C4'-P energy: -73.499 tors. eta vs tors. theta energy: 2.748 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: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -588.111814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.111814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.111814 (E_RNA) where: Base-Base interactions energy: -191.317 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.046 local terms energy: -396.749434 where: bonds (distance) C4'-P energy: -137.437 bonds (distance) P-C4' energy: -132.836 flat angles C4'-P-C4' energy: -87.298 flat angles P-C4'-P energy: -82.247 tors. eta vs tors. theta energy: 43.069 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: 57 Temperature: 0.900000 Total energy: -1288.193017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.193017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.193017 (E_RNA) where: Base-Base interactions energy: -558.646 where: short stacking energy: -536.152 Base-Backbone interact. energy: -0.875 local terms energy: -728.671789 where: bonds (distance) C4'-P energy: -140.985 bonds (distance) P-C4' energy: -170.771 flat angles C4'-P-C4' energy: -166.593 flat angles P-C4'-P energy: -120.162 tors. eta vs tors. theta energy: -130.160 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: 57 Temperature: 0.964286 Total energy: -1187.884996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.884996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.884996 (E_RNA) where: Base-Base interactions energy: -539.786 where: short stacking energy: -475.088 Base-Backbone interact. energy: 0.264 local terms energy: -648.362831 where: bonds (distance) C4'-P energy: -145.352 bonds (distance) P-C4' energy: -165.868 flat angles C4'-P-C4' energy: -150.215 flat angles P-C4'-P energy: -86.663 tors. eta vs tors. theta energy: -100.265 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: 57 Temperature: 1.028571 Total energy: -980.109734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.109734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.109734 (E_RNA) where: Base-Base interactions energy: -401.596 where: short stacking energy: -345.284 Base-Backbone interact. energy: -2.181 local terms energy: -576.332619 where: bonds (distance) C4'-P energy: -146.434 bonds (distance) P-C4' energy: -158.707 flat angles C4'-P-C4' energy: -134.094 flat angles P-C4'-P energy: -86.409 tors. eta vs tors. theta energy: -50.689 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: 7 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -866.318159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.318159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.318159 (E_RNA) where: Base-Base interactions energy: -306.504 where: short stacking energy: -285.670 Base-Backbone interact. energy: 1.473 local terms energy: -561.287280 where: bonds (distance) C4'-P energy: -144.621 bonds (distance) P-C4' energy: -148.650 flat angles C4'-P-C4' energy: -140.019 flat angles P-C4'-P energy: -106.503 tors. eta vs tors. theta energy: -21.494 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: 57 Temperature: 1.157143 Total energy: -799.404973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.404973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.404973 (E_RNA) where: Base-Base interactions energy: -277.101 where: short stacking energy: -250.060 Base-Backbone interact. energy: -0.208 local terms energy: -522.096271 where: bonds (distance) C4'-P energy: -143.321 bonds (distance) P-C4' energy: -153.956 flat angles C4'-P-C4' energy: -128.909 flat angles P-C4'-P energy: -70.112 tors. eta vs tors. theta energy: -25.797 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: 57 Temperature: 1.221429 Total energy: -682.670178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.670178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.670178 (E_RNA) where: Base-Base interactions energy: -220.820 where: short stacking energy: -185.450 Base-Backbone interact. energy: -2.885 local terms energy: -458.965484 where: bonds (distance) C4'-P energy: -138.901 bonds (distance) P-C4' energy: -140.860 flat angles C4'-P-C4' energy: -133.870 flat angles P-C4'-P energy: -70.712 tors. eta vs tors. theta energy: 25.378 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: 57 Temperature: 1.285714 Total energy: -683.633677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.633677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.633677 (E_RNA) where: Base-Base interactions energy: -240.604 where: short stacking energy: -213.103 Base-Backbone interact. energy: -1.468 local terms energy: -441.561665 where: bonds (distance) C4'-P energy: -120.492 bonds (distance) P-C4' energy: -141.911 flat angles C4'-P-C4' energy: -122.509 flat angles P-C4'-P energy: -63.707 tors. eta vs tors. theta energy: 7.058 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: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -576.653788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.653788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.653788 (E_RNA) where: Base-Base interactions energy: -186.987 where: short stacking energy: -176.811 Base-Backbone interact. energy: -0.016 local terms energy: -389.650199 where: bonds (distance) C4'-P energy: -125.575 bonds (distance) P-C4' energy: -136.229 flat angles C4'-P-C4' energy: -100.517 flat angles P-C4'-P energy: -76.455 tors. eta vs tors. theta energy: 49.127 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: 58 Temperature: 0.900000 Total energy: -1272.497148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.497148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.497148 (E_RNA) where: Base-Base interactions energy: -546.366 where: short stacking energy: -516.578 Base-Backbone interact. energy: -0.341 local terms energy: -725.790354 where: bonds (distance) C4'-P energy: -167.660 bonds (distance) P-C4' energy: -173.408 flat angles C4'-P-C4' energy: -161.964 flat angles P-C4'-P energy: -99.115 tors. eta vs tors. theta energy: -123.644 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: 58 Temperature: 0.964286 Total energy: -1186.425895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.425895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.425895 (E_RNA) where: Base-Base interactions energy: -530.565 where: short stacking energy: -461.902 Base-Backbone interact. energy: 1.660 local terms energy: -657.520890 where: bonds (distance) C4'-P energy: -140.518 bonds (distance) P-C4' energy: -164.242 flat angles C4'-P-C4' energy: -168.857 flat angles P-C4'-P energy: -79.546 tors. eta vs tors. theta energy: -104.358 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: 58 Temperature: 1.028571 Total energy: -951.031234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.031234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.031234 (E_RNA) where: Base-Base interactions energy: -378.525 where: short stacking energy: -351.616 Base-Backbone interact. energy: -2.189 local terms energy: -570.317175 where: bonds (distance) C4'-P energy: -142.905 bonds (distance) P-C4' energy: -152.302 flat angles C4'-P-C4' energy: -143.138 flat angles P-C4'-P energy: -78.381 tors. eta vs tors. theta energy: -53.591 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: 7 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -921.131451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.131451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.131451 (E_RNA) where: Base-Base interactions energy: -377.294 where: short stacking energy: -354.107 Base-Backbone interact. energy: 1.682 local terms energy: -545.519481 where: bonds (distance) C4'-P energy: -151.907 bonds (distance) P-C4' energy: -162.158 flat angles C4'-P-C4' energy: -127.316 flat angles P-C4'-P energy: -75.811 tors. eta vs tors. theta energy: -28.327 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: 58 Temperature: 1.157143 Total energy: -762.653922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.653922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.653922 (E_RNA) where: Base-Base interactions energy: -289.351 where: short stacking energy: -268.529 Base-Backbone interact. energy: 3.132 local terms energy: -476.434487 where: bonds (distance) C4'-P energy: -135.831 bonds (distance) P-C4' energy: -165.135 flat angles C4'-P-C4' energy: -101.043 flat angles P-C4'-P energy: -53.843 tors. eta vs tors. theta energy: -20.583 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: 58 Temperature: 1.221429 Total energy: -689.525925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.525925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.525925 (E_RNA) where: Base-Base interactions energy: -247.878 where: short stacking energy: -212.513 Base-Backbone interact. energy: 0.162 local terms energy: -441.809729 where: bonds (distance) C4'-P energy: -123.918 bonds (distance) P-C4' energy: -158.212 flat angles C4'-P-C4' energy: -103.306 flat angles P-C4'-P energy: -70.312 tors. eta vs tors. theta energy: 13.939 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: 58 Temperature: 1.285714 Total energy: -605.731306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.731306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.731306 (E_RNA) where: Base-Base interactions energy: -216.247 where: short stacking energy: -198.035 Base-Backbone interact. energy: 1.116 local terms energy: -390.600626 where: bonds (distance) C4'-P energy: -117.947 bonds (distance) P-C4' energy: -136.251 flat angles C4'-P-C4' energy: -113.480 flat angles P-C4'-P energy: -51.015 tors. eta vs tors. theta energy: 28.092 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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -579.381789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.381789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.381789 (E_RNA) where: Base-Base interactions energy: -161.161 where: short stacking energy: -152.090 Base-Backbone interact. energy: 1.660 local terms energy: -419.881031 where: bonds (distance) C4'-P energy: -136.811 bonds (distance) P-C4' energy: -152.046 flat angles C4'-P-C4' energy: -98.453 flat angles P-C4'-P energy: -67.956 tors. eta vs tors. theta energy: 35.385 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: 59 Temperature: 0.900000 Total energy: -1306.267283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.267283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.267283 (E_RNA) where: Base-Base interactions energy: -565.142 where: short stacking energy: -536.353 Base-Backbone interact. energy: -1.615 local terms energy: -739.510258 where: bonds (distance) C4'-P energy: -153.232 bonds (distance) P-C4' energy: -168.822 flat angles C4'-P-C4' energy: -169.182 flat angles P-C4'-P energy: -116.040 tors. eta vs tors. theta energy: -132.235 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: 59 Temperature: 0.964286 Total energy: -1211.793887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.793887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.793887 (E_RNA) where: Base-Base interactions energy: -525.576 where: short stacking energy: -459.029 Base-Backbone interact. energy: -2.157 local terms energy: -684.060625 where: bonds (distance) C4'-P energy: -150.972 bonds (distance) P-C4' energy: -160.736 flat angles C4'-P-C4' energy: -161.126 flat angles P-C4'-P energy: -108.631 tors. eta vs tors. theta energy: -102.595 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: 59 Temperature: 1.028571 Total energy: -971.264186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.264186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.264186 (E_RNA) where: Base-Base interactions energy: -383.869 where: short stacking energy: -350.438 Base-Backbone interact. energy: 3.781 local terms energy: -591.176444 where: bonds (distance) C4'-P energy: -160.865 bonds (distance) P-C4' energy: -146.712 flat angles C4'-P-C4' energy: -137.771 flat angles P-C4'-P energy: -100.681 tors. eta vs tors. theta energy: -45.147 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: 7 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -899.445170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.445170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.445170 (E_RNA) where: Base-Base interactions energy: -373.281 where: short stacking energy: -330.414 Base-Backbone interact. energy: 1.193 local terms energy: -527.357726 where: bonds (distance) C4'-P energy: -140.328 bonds (distance) P-C4' energy: -125.598 flat angles C4'-P-C4' energy: -141.168 flat angles P-C4'-P energy: -92.199 tors. eta vs tors. theta energy: -28.066 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: 59 Temperature: 1.157143 Total energy: -780.287355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.287355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.287355 (E_RNA) where: Base-Base interactions energy: -264.173 where: short stacking energy: -246.014 Base-Backbone interact. energy: -0.078 local terms energy: -516.037069 where: bonds (distance) C4'-P energy: -129.037 bonds (distance) P-C4' energy: -157.523 flat angles C4'-P-C4' energy: -132.143 flat angles P-C4'-P energy: -80.002 tors. eta vs tors. theta energy: -17.332 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: 59 Temperature: 1.221429 Total energy: -703.746119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.746119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.746119 (E_RNA) where: Base-Base interactions energy: -231.258 where: short stacking energy: -222.302 Base-Backbone interact. energy: -3.211 local terms energy: -469.277141 where: bonds (distance) C4'-P energy: -126.947 bonds (distance) P-C4' energy: -150.918 flat angles C4'-P-C4' energy: -104.052 flat angles P-C4'-P energy: -90.949 tors. eta vs tors. theta energy: 3.588 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: 59 Temperature: 1.285714 Total energy: -633.230793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.230793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.230793 (E_RNA) where: Base-Base interactions energy: -197.635 where: short stacking energy: -173.955 Base-Backbone interact. energy: 1.322 local terms energy: -436.917184 where: bonds (distance) C4'-P energy: -123.282 bonds (distance) P-C4' energy: -122.940 flat angles C4'-P-C4' energy: -137.259 flat angles P-C4'-P energy: -70.235 tors. eta vs tors. theta energy: 16.799 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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -586.894115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.894115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.894115 (E_RNA) where: Base-Base interactions energy: -192.116 where: short stacking energy: -174.369 Base-Backbone interact. energy: 3.667 local terms energy: -398.445086 where: bonds (distance) C4'-P energy: -112.612 bonds (distance) P-C4' energy: -119.500 flat angles C4'-P-C4' energy: -118.529 flat angles P-C4'-P energy: -74.442 tors. eta vs tors. theta energy: 26.638 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: 60 Temperature: 0.900000 Total energy: -1317.995066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.995066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.995066 (E_RNA) where: Base-Base interactions energy: -574.013 where: short stacking energy: -538.557 Base-Backbone interact. energy: -1.117 local terms energy: -742.865328 where: bonds (distance) C4'-P energy: -158.693 bonds (distance) P-C4' energy: -172.559 flat angles C4'-P-C4' energy: -166.120 flat angles P-C4'-P energy: -109.588 tors. eta vs tors. theta energy: -135.905 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: 60 Temperature: 0.964286 Total energy: -1183.653968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.653968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.653968 (E_RNA) where: Base-Base interactions energy: -524.807 where: short stacking energy: -457.626 Base-Backbone interact. energy: 0.197 local terms energy: -659.043929 where: bonds (distance) C4'-P energy: -147.519 bonds (distance) P-C4' energy: -160.710 flat angles C4'-P-C4' energy: -135.561 flat angles P-C4'-P energy: -115.448 tors. eta vs tors. theta energy: -99.806 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: 60 Temperature: 1.028571 Total energy: -991.276045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.276045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.276045 (E_RNA) where: Base-Base interactions energy: -390.040 where: short stacking energy: -335.796 Base-Backbone interact. energy: -0.699 local terms energy: -600.537559 where: bonds (distance) C4'-P energy: -166.590 bonds (distance) P-C4' energy: -155.152 flat angles C4'-P-C4' energy: -145.594 flat angles P-C4'-P energy: -77.267 tors. eta vs tors. theta energy: -55.935 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: 7 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -881.120102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.120102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.120102 (E_RNA) where: Base-Base interactions energy: -352.934 where: short stacking energy: -308.113 Base-Backbone interact. energy: 1.746 local terms energy: -529.931392 where: bonds (distance) C4'-P energy: -147.313 bonds (distance) P-C4' energy: -144.592 flat angles C4'-P-C4' energy: -142.933 flat angles P-C4'-P energy: -67.120 tors. eta vs tors. theta energy: -27.973 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: 60 Temperature: 1.157143 Total energy: -790.949197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.949197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.949197 (E_RNA) where: Base-Base interactions energy: -295.051 where: short stacking energy: -283.133 Base-Backbone interact. energy: -1.164 local terms energy: -494.734210 where: bonds (distance) C4'-P energy: -153.503 bonds (distance) P-C4' energy: -132.787 flat angles C4'-P-C4' energy: -131.928 flat angles P-C4'-P energy: -62.950 tors. eta vs tors. theta energy: -13.567 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: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -670.209867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.209867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.209867 (E_RNA) where: Base-Base interactions energy: -220.176 where: short stacking energy: -198.779 Base-Backbone interact. energy: -3.357 local terms energy: -446.676803 where: bonds (distance) C4'-P energy: -134.527 bonds (distance) P-C4' energy: -117.100 flat angles C4'-P-C4' energy: -127.838 flat angles P-C4'-P energy: -64.134 tors. eta vs tors. theta energy: -3.078 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: 60 Temperature: 1.285714 Total energy: -639.108120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.108120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.108120 (E_RNA) where: Base-Base interactions energy: -196.594 where: short stacking energy: -175.069 Base-Backbone interact. energy: 10.353 local terms energy: -452.866203 where: bonds (distance) C4'-P energy: -139.424 bonds (distance) P-C4' energy: -154.916 flat angles C4'-P-C4' energy: -105.768 flat angles P-C4'-P energy: -84.133 tors. eta vs tors. theta energy: 31.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -577.373494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.373494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.373494 (E_RNA) where: Base-Base interactions energy: -179.505 where: short stacking energy: -156.360 Base-Backbone interact. energy: 4.058 local terms energy: -401.926671 where: bonds (distance) C4'-P energy: -123.236 bonds (distance) P-C4' energy: -140.521 flat angles C4'-P-C4' energy: -104.845 flat angles P-C4'-P energy: -51.778 tors. eta vs tors. theta energy: 18.454 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: 61 Temperature: 0.900000 Total energy: -1344.702763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.702763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.702763 (E_RNA) where: Base-Base interactions energy: -588.496 where: short stacking energy: -561.139 Base-Backbone interact. energy: -2.025 local terms energy: -754.181807 where: bonds (distance) C4'-P energy: -164.889 bonds (distance) P-C4' energy: -164.410 flat angles C4'-P-C4' energy: -179.710 flat angles P-C4'-P energy: -103.563 tors. eta vs tors. theta energy: -141.610 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: 61 Temperature: 0.964286 Total energy: -1165.614476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.614476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.614476 (E_RNA) where: Base-Base interactions energy: -497.680 where: short stacking energy: -440.082 Base-Backbone interact. energy: -1.190 local terms energy: -666.744740 where: bonds (distance) C4'-P energy: -157.867 bonds (distance) P-C4' energy: -163.988 flat angles C4'-P-C4' energy: -155.894 flat angles P-C4'-P energy: -97.950 tors. eta vs tors. theta energy: -91.046 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: 61 Temperature: 1.028571 Total energy: -1029.902575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.902575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.902575 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -368.182 Base-Backbone interact. energy: 1.925 local terms energy: -596.927342 where: bonds (distance) C4'-P energy: -163.519 bonds (distance) P-C4' energy: -143.669 flat angles C4'-P-C4' energy: -154.467 flat angles P-C4'-P energy: -86.467 tors. eta vs tors. theta energy: -48.805 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: 7 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -889.948461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.948461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.948461 (E_RNA) where: Base-Base interactions energy: -348.421 where: short stacking energy: -289.352 Base-Backbone interact. energy: -1.596 local terms energy: -539.931584 where: bonds (distance) C4'-P energy: -130.105 bonds (distance) P-C4' energy: -159.629 flat angles C4'-P-C4' energy: -135.366 flat angles P-C4'-P energy: -93.423 tors. eta vs tors. theta energy: -21.408 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: 61 Temperature: 1.157143 Total energy: -745.276909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.276909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.276909 (E_RNA) where: Base-Base interactions energy: -293.105 where: short stacking energy: -266.371 Base-Backbone interact. energy: 4.276 local terms energy: -456.447790 where: bonds (distance) C4'-P energy: -134.682 bonds (distance) P-C4' energy: -132.596 flat angles C4'-P-C4' energy: -109.250 flat angles P-C4'-P energy: -79.400 tors. eta vs tors. theta energy: -0.521 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: 61 Temperature: 1.221429 Total energy: -703.361298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.361298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.361298 (E_RNA) where: Base-Base interactions energy: -237.108 where: short stacking energy: -221.624 Base-Backbone interact. energy: 0.242 local terms energy: -466.495614 where: bonds (distance) C4'-P energy: -138.572 bonds (distance) P-C4' energy: -156.012 flat angles C4'-P-C4' energy: -122.858 flat angles P-C4'-P energy: -65.157 tors. eta vs tors. theta energy: 16.103 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: 61 Temperature: 1.285714 Total energy: -668.327417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.327417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.327417 (E_RNA) where: Base-Base interactions energy: -217.168 where: short stacking energy: -191.278 Base-Backbone interact. energy: -1.120 local terms energy: -450.039690 where: bonds (distance) C4'-P energy: -126.668 bonds (distance) P-C4' energy: -151.552 flat angles C4'-P-C4' energy: -113.973 flat angles P-C4'-P energy: -77.392 tors. eta vs tors. theta energy: 19.546 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: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -558.453794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.453794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.453794 (E_RNA) where: Base-Base interactions energy: -172.511 where: short stacking energy: -159.285 Base-Backbone interact. energy: 3.076 local terms energy: -389.018267 where: bonds (distance) C4'-P energy: -122.662 bonds (distance) P-C4' energy: -125.080 flat angles C4'-P-C4' energy: -94.395 flat angles P-C4'-P energy: -76.442 tors. eta vs tors. theta energy: 29.561 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: 62 Temperature: 0.900000 Total energy: -1320.865899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.865899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.865899 (E_RNA) where: Base-Base interactions energy: -570.866 where: short stacking energy: -544.303 Base-Backbone interact. energy: -2.499 local terms energy: -747.500911 where: bonds (distance) C4'-P energy: -171.872 bonds (distance) P-C4' energy: -163.791 flat angles C4'-P-C4' energy: -172.675 flat angles P-C4'-P energy: -96.211 tors. eta vs tors. theta energy: -142.952 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: 62 Temperature: 0.964286 Total energy: -1145.722341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.722341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.722341 (E_RNA) where: Base-Base interactions energy: -492.218 where: short stacking energy: -436.734 Base-Backbone interact. energy: -0.679 local terms energy: -652.825128 where: bonds (distance) C4'-P energy: -165.707 bonds (distance) P-C4' energy: -163.386 flat angles C4'-P-C4' energy: -162.204 flat angles P-C4'-P energy: -86.663 tors. eta vs tors. theta energy: -74.865 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: 62 Temperature: 1.028571 Total energy: -986.184658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.184658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.184658 (E_RNA) where: Base-Base interactions energy: -386.508 where: short stacking energy: -367.315 Base-Backbone interact. energy: 3.241 local terms energy: -602.917629 where: bonds (distance) C4'-P energy: -137.331 bonds (distance) P-C4' energy: -150.118 flat angles C4'-P-C4' energy: -162.179 flat angles P-C4'-P energy: -97.531 tors. eta vs tors. theta energy: -55.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -900.383851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.383851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.383851 (E_RNA) where: Base-Base interactions energy: -372.084 where: short stacking energy: -317.138 Base-Backbone interact. energy: 3.602 local terms energy: -531.901710 where: bonds (distance) C4'-P energy: -139.291 bonds (distance) P-C4' energy: -139.700 flat angles C4'-P-C4' energy: -142.832 flat angles P-C4'-P energy: -74.080 tors. eta vs tors. theta energy: -35.999 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: 62 Temperature: 1.157143 Total energy: -746.140528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.140528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.140528 (E_RNA) where: Base-Base interactions energy: -257.905 where: short stacking energy: -234.272 Base-Backbone interact. energy: 2.900 local terms energy: -491.135190 where: bonds (distance) C4'-P energy: -128.477 bonds (distance) P-C4' energy: -158.198 flat angles C4'-P-C4' energy: -139.680 flat angles P-C4'-P energy: -76.470 tors. eta vs tors. theta energy: 11.690 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: 62 Temperature: 1.221429 Total energy: -708.320478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.320478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.320478 (E_RNA) where: Base-Base interactions energy: -246.695 where: short stacking energy: -203.496 Base-Backbone interact. energy: 0.568 local terms energy: -462.193420 where: bonds (distance) C4'-P energy: -143.879 bonds (distance) P-C4' energy: -134.762 flat angles C4'-P-C4' energy: -122.493 flat angles P-C4'-P energy: -65.296 tors. eta vs tors. theta energy: 4.237 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: 62 Temperature: 1.285714 Total energy: -617.566722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.566722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.566722 (E_RNA) where: Base-Base interactions energy: -219.787 where: short stacking energy: -199.579 Base-Backbone interact. energy: 2.415 local terms energy: -400.194496 where: bonds (distance) C4'-P energy: -100.964 bonds (distance) P-C4' energy: -137.122 flat angles C4'-P-C4' energy: -116.792 flat angles P-C4'-P energy: -65.085 tors. eta vs tors. theta energy: 19.768 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: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -549.847630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.847630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.847630 (E_RNA) where: Base-Base interactions energy: -158.337 where: short stacking energy: -141.066 Base-Backbone interact. energy: 2.985 local terms energy: -394.495566 where: bonds (distance) C4'-P energy: -128.624 bonds (distance) P-C4' energy: -136.689 flat angles C4'-P-C4' energy: -102.838 flat angles P-C4'-P energy: -51.666 tors. eta vs tors. theta energy: 25.321 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: 63 Temperature: 0.900000 Total energy: -1251.303483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.303483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.303483 (E_RNA) where: Base-Base interactions energy: -521.888 where: short stacking energy: -502.547 Base-Backbone interact. energy: -0.157 local terms energy: -729.258714 where: bonds (distance) C4'-P energy: -147.094 bonds (distance) P-C4' energy: -169.783 flat angles C4'-P-C4' energy: -171.964 flat angles P-C4'-P energy: -112.000 tors. eta vs tors. theta energy: -128.418 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: 63 Temperature: 0.964286 Total energy: -1209.188949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.188949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.188949 (E_RNA) where: Base-Base interactions energy: -522.445 where: short stacking energy: -468.754 Base-Backbone interact. energy: -0.374 local terms energy: -686.369530 where: bonds (distance) C4'-P energy: -134.525 bonds (distance) P-C4' energy: -168.891 flat angles C4'-P-C4' energy: -170.100 flat angles P-C4'-P energy: -110.188 tors. eta vs tors. theta energy: -102.665 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: 63 Temperature: 1.028571 Total energy: -1005.288766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.288766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.288766 (E_RNA) where: Base-Base interactions energy: -387.870 where: short stacking energy: -365.182 Base-Backbone interact. energy: 5.284 local terms energy: -622.702162 where: bonds (distance) C4'-P energy: -149.824 bonds (distance) P-C4' energy: -166.121 flat angles C4'-P-C4' energy: -149.872 flat angles P-C4'-P energy: -92.386 tors. eta vs tors. theta energy: -64.499 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: 7 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -866.784065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.784065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.784065 (E_RNA) where: Base-Base interactions energy: -356.720 where: short stacking energy: -330.535 Base-Backbone interact. energy: -1.209 local terms energy: -508.855521 where: bonds (distance) C4'-P energy: -127.061 bonds (distance) P-C4' energy: -151.611 flat angles C4'-P-C4' energy: -134.777 flat angles P-C4'-P energy: -75.036 tors. eta vs tors. theta energy: -20.370 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: 63 Temperature: 1.157143 Total energy: -801.205077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.205077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.205077 (E_RNA) where: Base-Base interactions energy: -281.320 where: short stacking energy: -247.554 Base-Backbone interact. energy: -1.881 local terms energy: -518.003533 where: bonds (distance) C4'-P energy: -138.848 bonds (distance) P-C4' energy: -152.490 flat angles C4'-P-C4' energy: -128.339 flat angles P-C4'-P energy: -75.215 tors. eta vs tors. theta energy: -23.111 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: 63 Temperature: 1.221429 Total energy: -706.866975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.866975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.866975 (E_RNA) where: Base-Base interactions energy: -253.404 where: short stacking energy: -212.948 Base-Backbone interact. energy: 1.138 local terms energy: -454.600215 where: bonds (distance) C4'-P energy: -131.329 bonds (distance) P-C4' energy: -144.632 flat angles C4'-P-C4' energy: -119.762 flat angles P-C4'-P energy: -74.661 tors. eta vs tors. theta energy: 15.784 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: 63 Temperature: 1.285714 Total energy: -616.169373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.169373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.169373 (E_RNA) where: Base-Base interactions energy: -227.346 where: short stacking energy: -191.406 Base-Backbone interact. energy: 1.961 local terms energy: -390.784761 where: bonds (distance) C4'-P energy: -118.264 bonds (distance) P-C4' energy: -151.690 flat angles C4'-P-C4' energy: -90.410 flat angles P-C4'-P energy: -49.041 tors. eta vs tors. theta energy: 18.620 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: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -574.487999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.487999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.487999 (E_RNA) where: Base-Base interactions energy: -173.460 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.615 local terms energy: -400.412479 where: bonds (distance) C4'-P energy: -137.019 bonds (distance) P-C4' energy: -138.540 flat angles C4'-P-C4' energy: -84.480 flat angles P-C4'-P energy: -65.761 tors. eta vs tors. theta energy: 25.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1268.867494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.867494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.867494 (E_RNA) where: Base-Base interactions energy: -536.401 where: short stacking energy: -506.855 Base-Backbone interact. energy: 0.265 local terms energy: -732.731814 where: bonds (distance) C4'-P energy: -161.238 bonds (distance) P-C4' energy: -158.425 flat angles C4'-P-C4' energy: -170.266 flat angles P-C4'-P energy: -116.833 tors. eta vs tors. theta energy: -125.970 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: 64 Temperature: 0.964286 Total energy: -1220.940282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.940282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.940282 (E_RNA) where: Base-Base interactions energy: -527.509 where: short stacking energy: -465.654 Base-Backbone interact. energy: -1.346 local terms energy: -692.085299 where: bonds (distance) C4'-P energy: -155.601 bonds (distance) P-C4' energy: -165.238 flat angles C4'-P-C4' energy: -168.246 flat angles P-C4'-P energy: -97.471 tors. eta vs tors. theta energy: -105.529 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: 64 Temperature: 1.028571 Total energy: -1069.098570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.098570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.098570 (E_RNA) where: Base-Base interactions energy: -434.049 where: short stacking energy: -396.920 Base-Backbone interact. energy: -1.522 local terms energy: -633.527835 where: bonds (distance) C4'-P energy: -154.200 bonds (distance) P-C4' energy: -159.819 flat angles C4'-P-C4' energy: -157.582 flat angles P-C4'-P energy: -92.790 tors. eta vs tors. theta energy: -69.136 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: 7 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -839.553516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.553516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.553516 (E_RNA) where: Base-Base interactions energy: -319.210 where: short stacking energy: -264.073 Base-Backbone interact. energy: -3.839 local terms energy: -516.504495 where: bonds (distance) C4'-P energy: -132.794 bonds (distance) P-C4' energy: -145.122 flat angles C4'-P-C4' energy: -145.110 flat angles P-C4'-P energy: -86.492 tors. eta vs tors. theta energy: -6.987 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: 6 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -746.367037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.367037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.367037 (E_RNA) where: Base-Base interactions energy: -265.062 where: short stacking energy: -236.226 Base-Backbone interact. energy: -0.166 local terms energy: -481.139270 where: bonds (distance) C4'-P energy: -141.996 bonds (distance) P-C4' energy: -155.956 flat angles C4'-P-C4' energy: -135.843 flat angles P-C4'-P energy: -54.078 tors. eta vs tors. theta energy: 6.735 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: 5 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -757.274454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.274454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.274454 (E_RNA) where: Base-Base interactions energy: -287.055 where: short stacking energy: -251.463 Base-Backbone interact. energy: 4.913 local terms energy: -475.132917 where: bonds (distance) C4'-P energy: -112.034 bonds (distance) P-C4' energy: -156.714 flat angles C4'-P-C4' energy: -130.739 flat angles P-C4'-P energy: -61.415 tors. eta vs tors. theta energy: -14.232 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: 64 Temperature: 1.285714 Total energy: -677.051293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.051293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.051293 (E_RNA) where: Base-Base interactions energy: -229.600 where: short stacking energy: -207.514 Base-Backbone interact. energy: 0.852 local terms energy: -448.303063 where: bonds (distance) C4'-P energy: -136.371 bonds (distance) P-C4' energy: -121.189 flat angles C4'-P-C4' energy: -115.669 flat angles P-C4'-P energy: -76.978 tors. eta vs tors. theta energy: 1.904 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: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -596.403331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.403331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.403331 (E_RNA) where: Base-Base interactions energy: -192.906 where: short stacking energy: -178.207 Base-Backbone interact. energy: 8.929 local terms energy: -412.426886 where: bonds (distance) C4'-P energy: -114.843 bonds (distance) P-C4' energy: -144.058 flat angles C4'-P-C4' energy: -102.039 flat angles P-C4'-P energy: -73.664 tors. eta vs tors. theta energy: 22.177 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: 65 Temperature: 0.900000 Total energy: -1307.785235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.785235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.785235 (E_RNA) where: Base-Base interactions energy: -557.535 where: short stacking energy: -545.869 Base-Backbone interact. energy: -0.775 local terms energy: -749.474526 where: bonds (distance) C4'-P energy: -157.774 bonds (distance) P-C4' energy: -178.033 flat angles C4'-P-C4' energy: -173.197 flat angles P-C4'-P energy: -98.121 tors. eta vs tors. theta energy: -142.349 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: 65 Temperature: 0.964286 Total energy: -1225.478649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.478649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.478649 (E_RNA) where: Base-Base interactions energy: -533.697 where: short stacking energy: -459.150 Base-Backbone interact. energy: -2.292 local terms energy: -689.489428 where: bonds (distance) C4'-P energy: -161.375 bonds (distance) P-C4' energy: -164.680 flat angles C4'-P-C4' energy: -156.705 flat angles P-C4'-P energy: -105.592 tors. eta vs tors. theta energy: -101.137 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: 65 Temperature: 1.028571 Total energy: -1036.307905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.307905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.307905 (E_RNA) where: Base-Base interactions energy: -424.538 where: short stacking energy: -377.033 Base-Backbone interact. energy: -0.760 local terms energy: -611.009236 where: bonds (distance) C4'-P energy: -157.537 bonds (distance) P-C4' energy: -164.790 flat angles C4'-P-C4' energy: -138.493 flat angles P-C4'-P energy: -83.241 tors. eta vs tors. theta energy: -66.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -830.438372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.438372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.438372 (E_RNA) where: Base-Base interactions energy: -310.207 where: short stacking energy: -257.435 Base-Backbone interact. energy: 0.984 local terms energy: -521.214697 where: bonds (distance) C4'-P energy: -142.341 bonds (distance) P-C4' energy: -159.463 flat angles C4'-P-C4' energy: -107.751 flat angles P-C4'-P energy: -98.492 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -774.666859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.666859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.666859 (E_RNA) where: Base-Base interactions energy: -310.398 where: short stacking energy: -263.978 Base-Backbone interact. energy: 0.841 local terms energy: -465.109789 where: bonds (distance) C4'-P energy: -145.733 bonds (distance) P-C4' energy: -117.187 flat angles C4'-P-C4' energy: -129.062 flat angles P-C4'-P energy: -68.354 tors. eta vs tors. theta energy: -4.774 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: 5 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -709.855738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.855738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.855738 (E_RNA) where: Base-Base interactions energy: -269.347 where: short stacking energy: -241.284 Base-Backbone interact. energy: -0.611 local terms energy: -439.898554 where: bonds (distance) C4'-P energy: -129.789 bonds (distance) P-C4' energy: -147.083 flat angles C4'-P-C4' energy: -108.571 flat angles P-C4'-P energy: -55.251 tors. eta vs tors. theta energy: 0.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -596.524300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.524300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.524300 (E_RNA) where: Base-Base interactions energy: -183.182 where: short stacking energy: -173.328 Base-Backbone interact. energy: 3.426 local terms energy: -416.767719 where: bonds (distance) C4'-P energy: -113.116 bonds (distance) P-C4' energy: -147.107 flat angles C4'-P-C4' energy: -104.882 flat angles P-C4'-P energy: -69.225 tors. eta vs tors. theta energy: 17.562 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: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -594.821698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.821698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.821698 (E_RNA) where: Base-Base interactions energy: -175.228 where: short stacking energy: -152.981 Base-Backbone interact. energy: 9.865 local terms energy: -429.458475 where: bonds (distance) C4'-P energy: -146.011 bonds (distance) P-C4' energy: -127.403 flat angles C4'-P-C4' energy: -112.430 flat angles P-C4'-P energy: -64.632 tors. eta vs tors. theta energy: 21.017 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: 66 Temperature: 0.900000 Total energy: -1334.734110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.734110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.734110 (E_RNA) where: Base-Base interactions energy: -576.092 where: short stacking energy: -566.631 Base-Backbone interact. energy: -0.512 local terms energy: -758.129322 where: bonds (distance) C4'-P energy: -160.694 bonds (distance) P-C4' energy: -171.028 flat angles C4'-P-C4' energy: -173.917 flat angles P-C4'-P energy: -107.692 tors. eta vs tors. theta energy: -144.798 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: 66 Temperature: 0.964286 Total energy: -1204.501028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.501028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.501028 (E_RNA) where: Base-Base interactions energy: -523.392 where: short stacking energy: -456.066 Base-Backbone interact. energy: -0.680 local terms energy: -680.429513 where: bonds (distance) C4'-P energy: -152.273 bonds (distance) P-C4' energy: -167.453 flat angles C4'-P-C4' energy: -163.721 flat angles P-C4'-P energy: -105.547 tors. eta vs tors. theta energy: -91.435 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: 66 Temperature: 1.028571 Total energy: -1006.823539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.823539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.823539 (E_RNA) where: Base-Base interactions energy: -408.104 where: short stacking energy: -350.660 Base-Backbone interact. energy: -1.732 local terms energy: -596.988449 where: bonds (distance) C4'-P energy: -146.431 bonds (distance) P-C4' energy: -156.570 flat angles C4'-P-C4' energy: -145.322 flat angles P-C4'-P energy: -107.140 tors. eta vs tors. theta energy: -41.526 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: 7 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -869.039783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.039783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.039783 (E_RNA) where: Base-Base interactions energy: -365.172 where: short stacking energy: -322.091 Base-Backbone interact. energy: -0.890 local terms energy: -502.978624 where: bonds (distance) C4'-P energy: -129.265 bonds (distance) P-C4' energy: -149.798 flat angles C4'-P-C4' energy: -119.452 flat angles P-C4'-P energy: -75.777 tors. eta vs tors. theta energy: -28.686 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: 66 Temperature: 1.157143 Total energy: -816.553710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.553710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.553710 (E_RNA) where: Base-Base interactions energy: -287.249 where: short stacking energy: -267.831 Base-Backbone interact. energy: 1.031 local terms energy: -530.335272 where: bonds (distance) C4'-P energy: -139.170 bonds (distance) P-C4' energy: -160.136 flat angles C4'-P-C4' energy: -130.381 flat angles P-C4'-P energy: -69.542 tors. eta vs tors. theta energy: -31.106 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: 66 Temperature: 1.221429 Total energy: -709.584884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.584884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.584884 (E_RNA) where: Base-Base interactions energy: -247.693 where: short stacking energy: -226.238 Base-Backbone interact. energy: 2.159 local terms energy: -464.051171 where: bonds (distance) C4'-P energy: -115.033 bonds (distance) P-C4' energy: -130.312 flat angles C4'-P-C4' energy: -121.612 flat angles P-C4'-P energy: -90.177 tors. eta vs tors. theta energy: -6.917 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: 4 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -611.560207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.560207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.560207 (E_RNA) where: Base-Base interactions energy: -179.681 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.903 local terms energy: -430.976718 where: bonds (distance) C4'-P energy: -132.116 bonds (distance) P-C4' energy: -139.902 flat angles C4'-P-C4' energy: -125.285 flat angles P-C4'-P energy: -57.995 tors. eta vs tors. theta energy: 24.321 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: 66 Temperature: 1.350000 Total energy: -569.454876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.454876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.454876 (E_RNA) where: Base-Base interactions energy: -182.127 where: short stacking energy: -160.169 Base-Backbone interact. energy: 0.263 local terms energy: -387.590827 where: bonds (distance) C4'-P energy: -122.456 bonds (distance) P-C4' energy: -147.622 flat angles C4'-P-C4' energy: -81.924 flat angles P-C4'-P energy: -53.684 tors. eta vs tors. theta energy: 18.096 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: 67 Temperature: 0.900000 Total energy: -1316.608055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.608055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.608055 (E_RNA) where: Base-Base interactions energy: -550.975 where: short stacking energy: -522.116 Base-Backbone interact. energy: -1.029 local terms energy: -764.604451 where: bonds (distance) C4'-P energy: -173.713 bonds (distance) P-C4' energy: -163.384 flat angles C4'-P-C4' energy: -174.385 flat angles P-C4'-P energy: -111.755 tors. eta vs tors. theta energy: -141.368 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: 67 Temperature: 0.964286 Total energy: -1197.854043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.854043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.854043 (E_RNA) where: Base-Base interactions energy: -531.249 where: short stacking energy: -464.353 Base-Backbone interact. energy: -1.694 local terms energy: -664.911574 where: bonds (distance) C4'-P energy: -168.226 bonds (distance) P-C4' energy: -153.909 flat angles C4'-P-C4' energy: -164.920 flat angles P-C4'-P energy: -87.466 tors. eta vs tors. theta energy: -90.390 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: 67 Temperature: 1.028571 Total energy: -976.342788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.342788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.342788 (E_RNA) where: Base-Base interactions energy: -391.515 where: short stacking energy: -325.268 Base-Backbone interact. energy: -1.866 local terms energy: -582.961431 where: bonds (distance) C4'-P energy: -146.694 bonds (distance) P-C4' energy: -159.924 flat angles C4'-P-C4' energy: -138.041 flat angles P-C4'-P energy: -109.543 tors. eta vs tors. theta energy: -28.759 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: 7 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -942.592801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.592801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.592801 (E_RNA) where: Base-Base interactions energy: -354.191 where: short stacking energy: -331.831 Base-Backbone interact. energy: 5.488 local terms energy: -593.889437 where: bonds (distance) C4'-P energy: -150.098 bonds (distance) P-C4' energy: -154.988 flat angles C4'-P-C4' energy: -144.266 flat angles P-C4'-P energy: -87.564 tors. eta vs tors. theta energy: -56.974 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: 67 Temperature: 1.157143 Total energy: -819.763421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.763421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.763421 (E_RNA) where: Base-Base interactions energy: -292.998 where: short stacking energy: -264.997 Base-Backbone interact. energy: 3.466 local terms energy: -530.231402 where: bonds (distance) C4'-P energy: -135.509 bonds (distance) P-C4' energy: -148.527 flat angles C4'-P-C4' energy: -137.671 flat angles P-C4'-P energy: -83.915 tors. eta vs tors. theta energy: -24.609 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: 67 Temperature: 1.221429 Total energy: -691.259894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.259894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.259894 (E_RNA) where: Base-Base interactions energy: -219.257 where: short stacking energy: -185.034 Base-Backbone interact. energy: -1.186 local terms energy: -470.817025 where: bonds (distance) C4'-P energy: -134.519 bonds (distance) P-C4' energy: -146.104 flat angles C4'-P-C4' energy: -125.049 flat angles P-C4'-P energy: -77.034 tors. eta vs tors. theta energy: 11.890 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: 4 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -648.738814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.738814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.738814 (E_RNA) where: Base-Base interactions energy: -222.045 where: short stacking energy: -191.517 Base-Backbone interact. energy: -1.258 local terms energy: -425.435398 where: bonds (distance) C4'-P energy: -130.601 bonds (distance) P-C4' energy: -140.864 flat angles C4'-P-C4' energy: -114.190 flat angles P-C4'-P energy: -66.046 tors. eta vs tors. theta energy: 26.266 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: 67 Temperature: 1.350000 Total energy: -556.194266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.194266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.194266 (E_RNA) where: Base-Base interactions energy: -172.949 where: short stacking energy: -148.332 Base-Backbone interact. energy: -3.512 local terms energy: -379.732872 where: bonds (distance) C4'-P energy: -119.264 bonds (distance) P-C4' energy: -121.917 flat angles C4'-P-C4' energy: -102.363 flat angles P-C4'-P energy: -52.900 tors. eta vs tors. theta energy: 16.712 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: 68 Temperature: 0.900000 Total energy: -1291.568115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.568115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.568115 (E_RNA) where: Base-Base interactions energy: -556.359 where: short stacking energy: -507.708 Base-Backbone interact. energy: 1.138 local terms energy: -736.346386 where: bonds (distance) C4'-P energy: -165.275 bonds (distance) P-C4' energy: -167.186 flat angles C4'-P-C4' energy: -167.054 flat angles P-C4'-P energy: -106.931 tors. eta vs tors. theta energy: -129.901 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: 68 Temperature: 0.964286 Total energy: -1165.565471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.565471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.565471 (E_RNA) where: Base-Base interactions energy: -520.837 where: short stacking energy: -438.749 Base-Backbone interact. energy: -2.532 local terms energy: -642.196841 where: bonds (distance) C4'-P energy: -147.609 bonds (distance) P-C4' energy: -162.196 flat angles C4'-P-C4' energy: -154.976 flat angles P-C4'-P energy: -96.598 tors. eta vs tors. theta energy: -80.819 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: 68 Temperature: 1.028571 Total energy: -1022.302914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.302914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.302914 (E_RNA) where: Base-Base interactions energy: -440.988 where: short stacking energy: -381.530 Base-Backbone interact. energy: 0.668 local terms energy: -581.982833 where: bonds (distance) C4'-P energy: -138.508 bonds (distance) P-C4' energy: -158.981 flat angles C4'-P-C4' energy: -135.206 flat angles P-C4'-P energy: -96.646 tors. eta vs tors. theta energy: -52.642 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: 7 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -929.736515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.736515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.736515 (E_RNA) where: Base-Base interactions energy: -362.565 where: short stacking energy: -313.118 Base-Backbone interact. energy: -0.607 local terms energy: -566.564316 where: bonds (distance) C4'-P energy: -142.216 bonds (distance) P-C4' energy: -152.132 flat angles C4'-P-C4' energy: -149.640 flat angles P-C4'-P energy: -85.939 tors. eta vs tors. theta energy: -36.637 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: 68 Temperature: 1.157143 Total energy: -784.580699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.580699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.580699 (E_RNA) where: Base-Base interactions energy: -287.124 where: short stacking energy: -246.640 Base-Backbone interact. energy: -2.486 local terms energy: -494.971264 where: bonds (distance) C4'-P energy: -141.274 bonds (distance) P-C4' energy: -147.878 flat angles C4'-P-C4' energy: -132.879 flat angles P-C4'-P energy: -70.863 tors. eta vs tors. theta energy: -2.077 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: 68 Temperature: 1.221429 Total energy: -719.996425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.996425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.996425 (E_RNA) where: Base-Base interactions energy: -257.823 where: short stacking energy: -240.452 Base-Backbone interact. energy: 4.804 local terms energy: -466.977265 where: bonds (distance) C4'-P energy: -140.711 bonds (distance) P-C4' energy: -138.350 flat angles C4'-P-C4' energy: -123.864 flat angles P-C4'-P energy: -49.059 tors. eta vs tors. theta energy: -14.994 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: 4 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -620.624206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.624206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.624206 (E_RNA) where: Base-Base interactions energy: -221.945 where: short stacking energy: -188.410 Base-Backbone interact. energy: -2.814 local terms energy: -395.865678 where: bonds (distance) C4'-P energy: -125.724 bonds (distance) P-C4' energy: -131.468 flat angles C4'-P-C4' energy: -105.994 flat angles P-C4'-P energy: -61.203 tors. eta vs tors. theta energy: 28.522 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: 68 Temperature: 1.350000 Total energy: -570.262457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.262457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.262457 (E_RNA) where: Base-Base interactions energy: -187.146 where: short stacking energy: -172.248 Base-Backbone interact. energy: 2.174 local terms energy: -385.290872 where: bonds (distance) C4'-P energy: -125.201 bonds (distance) P-C4' energy: -143.528 flat angles C4'-P-C4' energy: -94.976 flat angles P-C4'-P energy: -49.990 tors. eta vs tors. theta energy: 28.404 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: 69 Temperature: 0.900000 Total energy: -1335.552005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.552005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.552005 (E_RNA) where: Base-Base interactions energy: -577.065 where: short stacking energy: -556.633 Base-Backbone interact. energy: -1.028 local terms energy: -757.458768 where: bonds (distance) C4'-P energy: -148.289 bonds (distance) P-C4' energy: -169.245 flat angles C4'-P-C4' energy: -183.421 flat angles P-C4'-P energy: -108.582 tors. eta vs tors. theta energy: -147.921 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: 69 Temperature: 0.964286 Total energy: -1177.793545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.793545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.793545 (E_RNA) where: Base-Base interactions energy: -503.176 where: short stacking energy: -399.975 Base-Backbone interact. energy: -2.013 local terms energy: -672.604005 where: bonds (distance) C4'-P energy: -146.079 bonds (distance) P-C4' energy: -175.007 flat angles C4'-P-C4' energy: -167.953 flat angles P-C4'-P energy: -86.500 tors. eta vs tors. theta energy: -97.064 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: 69 Temperature: 1.028571 Total energy: -1054.744410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.744410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.744410 (E_RNA) where: Base-Base interactions energy: -450.735 where: short stacking energy: -349.752 Base-Backbone interact. energy: -0.018 local terms energy: -603.991390 where: bonds (distance) C4'-P energy: -143.036 bonds (distance) P-C4' energy: -169.492 flat angles C4'-P-C4' energy: -146.308 flat angles P-C4'-P energy: -82.795 tors. eta vs tors. theta energy: -62.360 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: 7 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -937.212564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.212564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.212564 (E_RNA) where: Base-Base interactions energy: -380.296 where: short stacking energy: -340.363 Base-Backbone interact. energy: -0.661 local terms energy: -556.255241 where: bonds (distance) C4'-P energy: -152.981 bonds (distance) P-C4' energy: -148.907 flat angles C4'-P-C4' energy: -131.635 flat angles P-C4'-P energy: -85.215 tors. eta vs tors. theta energy: -37.517 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: 69 Temperature: 1.157143 Total energy: -822.636661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.636661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.636661 (E_RNA) where: Base-Base interactions energy: -325.390 where: short stacking energy: -292.552 Base-Backbone interact. energy: -0.563 local terms energy: -496.684253 where: bonds (distance) C4'-P energy: -130.241 bonds (distance) P-C4' energy: -150.556 flat angles C4'-P-C4' energy: -130.179 flat angles P-C4'-P energy: -58.944 tors. eta vs tors. theta energy: -26.765 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: 69 Temperature: 1.221429 Total energy: -661.151912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.151912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.151912 (E_RNA) where: Base-Base interactions energy: -246.973 where: short stacking energy: -219.038 Base-Backbone interact. energy: 6.588 local terms energy: -420.767059 where: bonds (distance) C4'-P energy: -110.729 bonds (distance) P-C4' energy: -139.297 flat angles C4'-P-C4' energy: -112.830 flat angles P-C4'-P energy: -59.207 tors. eta vs tors. theta energy: 1.296 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: 4 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -597.322667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.322667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.322667 (E_RNA) where: Base-Base interactions energy: -189.723 where: short stacking energy: -175.197 Base-Backbone interact. energy: -0.725 local terms energy: -406.875117 where: bonds (distance) C4'-P energy: -142.832 bonds (distance) P-C4' energy: -142.358 flat angles C4'-P-C4' energy: -97.269 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: 23.886 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: 69 Temperature: 1.350000 Total energy: -593.899051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.899051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.899051 (E_RNA) where: Base-Base interactions energy: -153.453 where: short stacking energy: -140.213 Base-Backbone interact. energy: -0.852 local terms energy: -439.593652 where: bonds (distance) C4'-P energy: -142.320 bonds (distance) P-C4' energy: -146.449 flat angles C4'-P-C4' energy: -112.512 flat angles P-C4'-P energy: -48.789 tors. eta vs tors. theta energy: 10.477 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: 70 Temperature: 0.900000 Total energy: -1320.350654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.350654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.350654 (E_RNA) where: Base-Base interactions energy: -592.711 where: short stacking energy: -547.914 Base-Backbone interact. energy: -0.827 local terms energy: -726.812316 where: bonds (distance) C4'-P energy: -160.100 bonds (distance) P-C4' energy: -164.897 flat angles C4'-P-C4' energy: -164.690 flat angles P-C4'-P energy: -110.484 tors. eta vs tors. theta energy: -126.642 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: 70 Temperature: 0.964286 Total energy: -1246.584410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.584410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.584410 (E_RNA) where: Base-Base interactions energy: -579.622 where: short stacking energy: -503.706 Base-Backbone interact. energy: -0.642 local terms energy: -666.319924 where: bonds (distance) C4'-P energy: -157.252 bonds (distance) P-C4' energy: -140.934 flat angles C4'-P-C4' energy: -153.209 flat angles P-C4'-P energy: -96.143 tors. eta vs tors. theta energy: -118.783 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: 70 Temperature: 1.028571 Total energy: -1018.603536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.603536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.603536 (E_RNA) where: Base-Base interactions energy: -399.445 where: short stacking energy: -332.102 Base-Backbone interact. energy: -0.360 local terms energy: -618.798093 where: bonds (distance) C4'-P energy: -144.348 bonds (distance) P-C4' energy: -164.904 flat angles C4'-P-C4' energy: -141.526 flat angles P-C4'-P energy: -99.380 tors. eta vs tors. theta energy: -68.640 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: 7 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -935.716490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.716490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.716490 (E_RNA) where: Base-Base interactions energy: -374.890 where: short stacking energy: -332.366 Base-Backbone interact. energy: 6.558 local terms energy: -567.384553 where: bonds (distance) C4'-P energy: -153.976 bonds (distance) P-C4' energy: -150.213 flat angles C4'-P-C4' energy: -143.076 flat angles P-C4'-P energy: -83.976 tors. eta vs tors. theta energy: -36.144 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: 70 Temperature: 1.157143 Total energy: -815.965972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.965972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.965972 (E_RNA) where: Base-Base interactions energy: -304.883 where: short stacking energy: -275.149 Base-Backbone interact. energy: 5.050 local terms energy: -516.132431 where: bonds (distance) C4'-P energy: -130.260 bonds (distance) P-C4' energy: -154.292 flat angles C4'-P-C4' energy: -118.672 flat angles P-C4'-P energy: -85.795 tors. eta vs tors. theta energy: -27.114 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: 70 Temperature: 1.221429 Total energy: -700.310404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.310404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.310404 (E_RNA) where: Base-Base interactions energy: -220.708 where: short stacking energy: -190.763 Base-Backbone interact. energy: 5.040 local terms energy: -484.642404 where: bonds (distance) C4'-P energy: -149.462 bonds (distance) P-C4' energy: -164.972 flat angles C4'-P-C4' energy: -108.991 flat angles P-C4'-P energy: -66.669 tors. eta vs tors. theta energy: 5.452 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: 70 Temperature: 1.285714 Total energy: -658.386351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.386351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.386351 (E_RNA) where: Base-Base interactions energy: -225.379 where: short stacking energy: -215.915 Base-Backbone interact. energy: 0.930 local terms energy: -433.937376 where: bonds (distance) C4'-P energy: -128.051 bonds (distance) P-C4' energy: -155.390 flat angles C4'-P-C4' energy: -98.908 flat angles P-C4'-P energy: -66.390 tors. eta vs tors. theta energy: 14.802 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: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -592.294622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.294622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.294622 (E_RNA) where: Base-Base interactions energy: -193.733 where: short stacking energy: -179.476 Base-Backbone interact. energy: 5.149 local terms energy: -403.709799 where: bonds (distance) C4'-P energy: -140.596 bonds (distance) P-C4' energy: -146.044 flat angles C4'-P-C4' energy: -99.431 flat angles P-C4'-P energy: -49.180 tors. eta vs tors. theta energy: 31.541 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: 71 Temperature: 0.900000 Total energy: -1307.751705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.751705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.751705 (E_RNA) where: Base-Base interactions energy: -591.530 where: short stacking energy: -508.612 Base-Backbone interact. energy: -1.404 local terms energy: -714.817650 where: bonds (distance) C4'-P energy: -162.194 bonds (distance) P-C4' energy: -160.930 flat angles C4'-P-C4' energy: -170.339 flat angles P-C4'-P energy: -94.422 tors. eta vs tors. theta energy: -126.932 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: 71 Temperature: 0.964286 Total energy: -1254.816699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.816699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.816699 (E_RNA) where: Base-Base interactions energy: -566.814 where: short stacking energy: -483.196 Base-Backbone interact. energy: -0.667 local terms energy: -687.334871 where: bonds (distance) C4'-P energy: -145.896 bonds (distance) P-C4' energy: -155.690 flat angles C4'-P-C4' energy: -154.482 flat angles P-C4'-P energy: -111.180 tors. eta vs tors. theta energy: -120.087 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: 71 Temperature: 1.028571 Total energy: -1023.325213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.325213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.325213 (E_RNA) where: Base-Base interactions energy: -412.612 where: short stacking energy: -357.576 Base-Backbone interact. energy: 0.571 local terms energy: -611.284409 where: bonds (distance) C4'-P energy: -148.989 bonds (distance) P-C4' energy: -158.143 flat angles C4'-P-C4' energy: -155.916 flat angles P-C4'-P energy: -72.453 tors. eta vs tors. theta energy: -75.783 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: 7 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -940.253209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.253209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.253209 (E_RNA) where: Base-Base interactions energy: -346.883 where: short stacking energy: -293.199 Base-Backbone interact. energy: -1.956 local terms energy: -591.414141 where: bonds (distance) C4'-P energy: -158.799 bonds (distance) P-C4' energy: -151.378 flat angles C4'-P-C4' energy: -149.742 flat angles P-C4'-P energy: -101.503 tors. eta vs tors. theta energy: -29.993 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: 71 Temperature: 1.157143 Total energy: -824.297136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.297136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.297136 (E_RNA) where: Base-Base interactions energy: -314.484 where: short stacking energy: -266.111 Base-Backbone interact. energy: 0.779 local terms energy: -510.592292 where: bonds (distance) C4'-P energy: -134.065 bonds (distance) P-C4' energy: -144.194 flat angles C4'-P-C4' energy: -134.219 flat angles P-C4'-P energy: -76.268 tors. eta vs tors. theta energy: -21.847 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: 71 Temperature: 1.221429 Total energy: -667.297769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.297769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.297769 (E_RNA) where: Base-Base interactions energy: -221.944 where: short stacking energy: -207.153 Base-Backbone interact. energy: 6.246 local terms energy: -451.599592 where: bonds (distance) C4'-P energy: -148.693 bonds (distance) P-C4' energy: -145.064 flat angles C4'-P-C4' energy: -102.262 flat angles P-C4'-P energy: -67.415 tors. eta vs tors. theta energy: 11.835 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: 71 Temperature: 1.285714 Total energy: -649.296073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.296073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.296073 (E_RNA) where: Base-Base interactions energy: -238.154 where: short stacking energy: -199.971 Base-Backbone interact. energy: 1.721 local terms energy: -412.863030 where: bonds (distance) C4'-P energy: -127.899 bonds (distance) P-C4' energy: -131.902 flat angles C4'-P-C4' energy: -109.268 flat angles P-C4'-P energy: -61.813 tors. eta vs tors. theta energy: 18.018 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: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -573.142291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.142291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.142291 (E_RNA) where: Base-Base interactions energy: -201.319 where: short stacking energy: -168.681 Base-Backbone interact. energy: 2.617 local terms energy: -374.440696 where: bonds (distance) C4'-P energy: -123.277 bonds (distance) P-C4' energy: -129.732 flat angles C4'-P-C4' energy: -114.650 flat angles P-C4'-P energy: -48.894 tors. eta vs tors. theta energy: 42.112 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: 72 Temperature: 0.900000 Total energy: -1397.194241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.194241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.194241 (E_RNA) where: Base-Base interactions energy: -664.977 where: short stacking energy: -596.732 Base-Backbone interact. energy: -0.920 local terms energy: -731.297572 where: bonds (distance) C4'-P energy: -164.859 bonds (distance) P-C4' energy: -160.646 flat angles C4'-P-C4' energy: -149.767 flat angles P-C4'-P energy: -103.113 tors. eta vs tors. theta energy: -152.912 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: 72 Temperature: 0.964286 Total energy: -1210.410254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.410254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.410254 (E_RNA) where: Base-Base interactions energy: -519.961 where: short stacking energy: -437.627 Base-Backbone interact. energy: -1.332 local terms energy: -689.117432 where: bonds (distance) C4'-P energy: -159.964 bonds (distance) P-C4' energy: -156.501 flat angles C4'-P-C4' energy: -152.606 flat angles P-C4'-P energy: -110.051 tors. eta vs tors. theta energy: -109.996 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: 72 Temperature: 1.028571 Total energy: -1036.036333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.036333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.036333 (E_RNA) where: Base-Base interactions energy: -415.527 where: short stacking energy: -367.644 Base-Backbone interact. energy: -0.537 local terms energy: -619.972816 where: bonds (distance) C4'-P energy: -145.964 bonds (distance) P-C4' energy: -169.696 flat angles C4'-P-C4' energy: -155.854 flat angles P-C4'-P energy: -93.410 tors. eta vs tors. theta energy: -55.049 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: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -904.491633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.491633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.491633 (E_RNA) where: Base-Base interactions energy: -348.073 where: short stacking energy: -293.693 Base-Backbone interact. energy: 1.595 local terms energy: -558.013010 where: bonds (distance) C4'-P energy: -134.447 bonds (distance) P-C4' energy: -172.026 flat angles C4'-P-C4' energy: -151.251 flat angles P-C4'-P energy: -74.262 tors. eta vs tors. theta energy: -26.027 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: 72 Temperature: 1.157143 Total energy: -851.515550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.515550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.515550 (E_RNA) where: Base-Base interactions energy: -332.773 where: short stacking energy: -297.506 Base-Backbone interact. energy: -1.855 local terms energy: -516.887531 where: bonds (distance) C4'-P energy: -132.991 bonds (distance) P-C4' energy: -150.331 flat angles C4'-P-C4' energy: -129.954 flat angles P-C4'-P energy: -78.849 tors. eta vs tors. theta energy: -24.762 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: 72 Temperature: 1.221429 Total energy: -749.403899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.403899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.403899 (E_RNA) where: Base-Base interactions energy: -254.456 where: short stacking energy: -230.503 Base-Backbone interact. energy: 1.689 local terms energy: -496.637322 where: bonds (distance) C4'-P energy: -148.147 bonds (distance) P-C4' energy: -141.400 flat angles C4'-P-C4' energy: -138.910 flat angles P-C4'-P energy: -66.517 tors. eta vs tors. theta energy: -1.663 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: 72 Temperature: 1.285714 Total energy: -623.208216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.208216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.208216 (E_RNA) where: Base-Base interactions energy: -219.739 where: short stacking energy: -176.526 Base-Backbone interact. energy: 7.772 local terms energy: -411.240959 where: bonds (distance) C4'-P energy: -118.172 bonds (distance) P-C4' energy: -132.404 flat angles C4'-P-C4' energy: -122.404 flat angles P-C4'-P energy: -75.152 tors. eta vs tors. theta energy: 36.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -567.972997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.972997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.972997 (E_RNA) where: Base-Base interactions energy: -191.925 where: short stacking energy: -159.657 Base-Backbone interact. energy: 6.323 local terms energy: -382.370461 where: bonds (distance) C4'-P energy: -107.757 bonds (distance) P-C4' energy: -136.668 flat angles C4'-P-C4' energy: -98.413 flat angles P-C4'-P energy: -77.346 tors. eta vs tors. theta energy: 37.812 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: 73 Temperature: 0.900000 Total energy: -1332.490418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.490418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.490418 (E_RNA) where: Base-Base interactions energy: -609.293 where: short stacking energy: -532.901 Base-Backbone interact. energy: -1.465 local terms energy: -721.732015 where: bonds (distance) C4'-P energy: -157.383 bonds (distance) P-C4' energy: -179.706 flat angles C4'-P-C4' energy: -162.639 flat angles P-C4'-P energy: -109.323 tors. eta vs tors. theta energy: -112.681 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: 73 Temperature: 0.964286 Total energy: -1211.612376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.612376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.612376 (E_RNA) where: Base-Base interactions energy: -521.718 where: short stacking energy: -461.161 Base-Backbone interact. energy: -1.708 local terms energy: -688.186099 where: bonds (distance) C4'-P energy: -148.873 bonds (distance) P-C4' energy: -165.109 flat angles C4'-P-C4' energy: -170.219 flat angles P-C4'-P energy: -103.697 tors. eta vs tors. theta energy: -100.287 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: 73 Temperature: 1.028571 Total energy: -1083.008014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.008014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.008014 (E_RNA) where: Base-Base interactions energy: -455.628 where: short stacking energy: -406.176 Base-Backbone interact. energy: -2.798 local terms energy: -624.582495 where: bonds (distance) C4'-P energy: -161.554 bonds (distance) P-C4' energy: -144.095 flat angles C4'-P-C4' energy: -142.284 flat angles P-C4'-P energy: -103.744 tors. eta vs tors. theta energy: -72.907 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: 7 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -858.897014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.897014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.897014 (E_RNA) where: Base-Base interactions energy: -317.726 where: short stacking energy: -271.909 Base-Backbone interact. energy: -1.000 local terms energy: -540.170811 where: bonds (distance) C4'-P energy: -126.650 bonds (distance) P-C4' energy: -146.980 flat angles C4'-P-C4' energy: -150.027 flat angles P-C4'-P energy: -86.235 tors. eta vs tors. theta energy: -30.280 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: 73 Temperature: 1.157143 Total energy: -873.850455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.850455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.850455 (E_RNA) where: Base-Base interactions energy: -346.970 where: short stacking energy: -294.696 Base-Backbone interact. energy: 0.617 local terms energy: -527.497794 where: bonds (distance) C4'-P energy: -134.166 bonds (distance) P-C4' energy: -154.201 flat angles C4'-P-C4' energy: -133.133 flat angles P-C4'-P energy: -68.017 tors. eta vs tors. theta energy: -37.982 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: 73 Temperature: 1.221429 Total energy: -719.547409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.547409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.547409 (E_RNA) where: Base-Base interactions energy: -262.751 where: short stacking energy: -230.711 Base-Backbone interact. energy: 2.605 local terms energy: -459.401757 where: bonds (distance) C4'-P energy: -143.562 bonds (distance) P-C4' energy: -135.674 flat angles C4'-P-C4' energy: -129.154 flat angles P-C4'-P energy: -78.410 tors. eta vs tors. theta energy: 27.398 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: 73 Temperature: 1.285714 Total energy: -601.374032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.374032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.374032 (E_RNA) where: Base-Base interactions energy: -213.401 where: short stacking energy: -160.672 Base-Backbone interact. energy: 10.828 local terms energy: -398.801613 where: bonds (distance) C4'-P energy: -127.597 bonds (distance) P-C4' energy: -144.658 flat angles C4'-P-C4' energy: -111.263 flat angles P-C4'-P energy: -50.240 tors. eta vs tors. theta energy: 34.956 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: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -526.058250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.058250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.058250 (E_RNA) where: Base-Base interactions energy: -151.750 where: short stacking energy: -127.914 Base-Backbone interact. energy: -1.718 local terms energy: -372.590288 where: bonds (distance) C4'-P energy: -132.829 bonds (distance) P-C4' energy: -137.061 flat angles C4'-P-C4' energy: -90.702 flat angles P-C4'-P energy: -59.135 tors. eta vs tors. theta energy: 47.137 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: 74 Temperature: 0.900000 Total energy: -1348.819310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.819310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.819310 (E_RNA) where: Base-Base interactions energy: -597.621 where: short stacking energy: -546.974 Base-Backbone interact. energy: -1.803 local terms energy: -749.395642 where: bonds (distance) C4'-P energy: -161.588 bonds (distance) P-C4' energy: -177.757 flat angles C4'-P-C4' energy: -155.458 flat angles P-C4'-P energy: -108.653 tors. eta vs tors. theta energy: -145.939 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: 74 Temperature: 0.964286 Total energy: -1215.512960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.512960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.512960 (E_RNA) where: Base-Base interactions energy: -538.259 where: short stacking energy: -463.518 Base-Backbone interact. energy: -2.034 local terms energy: -675.219656 where: bonds (distance) C4'-P energy: -162.596 bonds (distance) P-C4' energy: -168.930 flat angles C4'-P-C4' energy: -120.360 flat angles P-C4'-P energy: -102.194 tors. eta vs tors. theta energy: -121.141 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: 74 Temperature: 1.028571 Total energy: -1089.284622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.284622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.284622 (E_RNA) where: Base-Base interactions energy: -451.287 where: short stacking energy: -408.397 Base-Backbone interact. energy: -0.902 local terms energy: -637.095501 where: bonds (distance) C4'-P energy: -142.397 bonds (distance) P-C4' energy: -163.475 flat angles C4'-P-C4' energy: -161.986 flat angles P-C4'-P energy: -89.742 tors. eta vs tors. theta energy: -79.495 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: 7 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -907.721406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.721406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.721406 (E_RNA) where: Base-Base interactions energy: -369.612 where: short stacking energy: -344.259 Base-Backbone interact. energy: -2.744 local terms energy: -535.365249 where: bonds (distance) C4'-P energy: -128.715 bonds (distance) P-C4' energy: -150.246 flat angles C4'-P-C4' energy: -124.138 flat angles P-C4'-P energy: -90.842 tors. eta vs tors. theta energy: -41.424 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: 74 Temperature: 1.157143 Total energy: -801.130655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.130655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.130655 (E_RNA) where: Base-Base interactions energy: -317.280 where: short stacking energy: -267.387 Base-Backbone interact. energy: 4.476 local terms energy: -488.326252 where: bonds (distance) C4'-P energy: -128.987 bonds (distance) P-C4' energy: -137.307 flat angles C4'-P-C4' energy: -134.310 flat angles P-C4'-P energy: -68.704 tors. eta vs tors. theta energy: -19.017 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: 74 Temperature: 1.221429 Total energy: -788.930786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.930786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.930786 (E_RNA) where: Base-Base interactions energy: -283.995 where: short stacking energy: -255.230 Base-Backbone interact. energy: -3.167 local terms energy: -501.768514 where: bonds (distance) C4'-P energy: -129.951 bonds (distance) P-C4' energy: -143.686 flat angles C4'-P-C4' energy: -128.252 flat angles P-C4'-P energy: -79.980 tors. eta vs tors. theta energy: -19.899 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: 74 Temperature: 1.285714 Total energy: -636.477668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.477668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.477668 (E_RNA) where: Base-Base interactions energy: -187.229 where: short stacking energy: -171.451 Base-Backbone interact. energy: 3.762 local terms energy: -453.010165 where: bonds (distance) C4'-P energy: -146.332 bonds (distance) P-C4' energy: -135.726 flat angles C4'-P-C4' energy: -112.412 flat angles P-C4'-P energy: -76.762 tors. eta vs tors. theta energy: 18.222 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: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -604.974593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.974593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.974593 (E_RNA) where: Base-Base interactions energy: -212.816 where: short stacking energy: -189.847 Base-Backbone interact. energy: -0.509 local terms energy: -391.649140 where: bonds (distance) C4'-P energy: -128.365 bonds (distance) P-C4' energy: -118.480 flat angles C4'-P-C4' energy: -83.900 flat angles P-C4'-P energy: -77.249 tors. eta vs tors. theta energy: 16.344 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: 75 Temperature: 0.900000 Total energy: -1375.327669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.327669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.327669 (E_RNA) where: Base-Base interactions energy: -642.695 where: short stacking energy: -564.171 Base-Backbone interact. energy: -0.395 local terms energy: -732.237906 where: bonds (distance) C4'-P energy: -164.469 bonds (distance) P-C4' energy: -161.945 flat angles C4'-P-C4' energy: -165.083 flat angles P-C4'-P energy: -105.472 tors. eta vs tors. theta energy: -135.268 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: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -1238.369343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.369343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.369343 (E_RNA) where: Base-Base interactions energy: -520.205 where: short stacking energy: -455.286 Base-Backbone interact. energy: 0.598 local terms energy: -718.762611 where: bonds (distance) C4'-P energy: -161.927 bonds (distance) P-C4' energy: -165.715 flat angles C4'-P-C4' energy: -168.242 flat angles P-C4'-P energy: -104.621 tors. eta vs tors. theta energy: -118.258 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: 75 Temperature: 1.028571 Total energy: -1034.656737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.656737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.656737 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -392.636 Base-Backbone interact. energy: 0.569 local terms energy: -615.405842 where: bonds (distance) C4'-P energy: -168.098 bonds (distance) P-C4' energy: -138.754 flat angles C4'-P-C4' energy: -159.172 flat angles P-C4'-P energy: -76.839 tors. eta vs tors. theta energy: -72.542 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: 5 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -930.393054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.393054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.393054 (E_RNA) where: Base-Base interactions energy: -357.694 where: short stacking energy: -300.912 Base-Backbone interact. energy: -0.157 local terms energy: -572.542257 where: bonds (distance) C4'-P energy: -143.194 bonds (distance) P-C4' energy: -158.185 flat angles C4'-P-C4' energy: -143.060 flat angles P-C4'-P energy: -91.598 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -799.366996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.366996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.366996 (E_RNA) where: Base-Base interactions energy: -286.027 where: short stacking energy: -256.505 Base-Backbone interact. energy: 1.891 local terms energy: -515.231154 where: bonds (distance) C4'-P energy: -127.115 bonds (distance) P-C4' energy: -145.780 flat angles C4'-P-C4' energy: -127.312 flat angles P-C4'-P energy: -101.825 tors. eta vs tors. theta energy: -13.199 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: 75 Temperature: 1.221429 Total energy: -783.640396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.640396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.640396 (E_RNA) where: Base-Base interactions energy: -286.513 where: short stacking energy: -259.343 Base-Backbone interact. energy: -0.748 local terms energy: -496.379455 where: bonds (distance) C4'-P energy: -131.859 bonds (distance) P-C4' energy: -154.934 flat angles C4'-P-C4' energy: -112.872 flat angles P-C4'-P energy: -75.387 tors. eta vs tors. theta energy: -21.328 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: 75 Temperature: 1.285714 Total energy: -636.860065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.860065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.860065 (E_RNA) where: Base-Base interactions energy: -204.119 where: short stacking energy: -178.968 Base-Backbone interact. energy: 3.337 local terms energy: -436.077563 where: bonds (distance) C4'-P energy: -151.952 bonds (distance) P-C4' energy: -133.056 flat angles C4'-P-C4' energy: -114.740 flat angles P-C4'-P energy: -59.040 tors. eta vs tors. theta energy: 22.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -580.342894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.342894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.342894 (E_RNA) where: Base-Base interactions energy: -175.428 where: short stacking energy: -155.389 Base-Backbone interact. energy: 5.372 local terms energy: -410.287296 where: bonds (distance) C4'-P energy: -123.967 bonds (distance) P-C4' energy: -150.219 flat angles C4'-P-C4' energy: -104.727 flat angles P-C4'-P energy: -51.292 tors. eta vs tors. theta energy: 19.918 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: 76 Temperature: 0.900000 Total energy: -1341.789223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.789223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.789223 (E_RNA) where: Base-Base interactions energy: -622.393 where: short stacking energy: -528.525 Base-Backbone interact. energy: -0.724 local terms energy: -718.671778 where: bonds (distance) C4'-P energy: -154.502 bonds (distance) P-C4' energy: -161.095 flat angles C4'-P-C4' energy: -173.049 flat angles P-C4'-P energy: -106.957 tors. eta vs tors. theta energy: -123.069 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: 76 Temperature: 0.964286 Total energy: -1170.506600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.506600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.506600 (E_RNA) where: Base-Base interactions energy: -514.614 where: short stacking energy: -451.296 Base-Backbone interact. energy: -0.322 local terms energy: -655.570974 where: bonds (distance) C4'-P energy: -143.310 bonds (distance) P-C4' energy: -173.647 flat angles C4'-P-C4' energy: -141.001 flat angles P-C4'-P energy: -97.366 tors. eta vs tors. theta energy: -100.247 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: 76 Temperature: 1.028571 Total energy: -1051.269096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.269096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.269096 (E_RNA) where: Base-Base interactions energy: -433.182 where: short stacking energy: -405.626 Base-Backbone interact. energy: -1.209 local terms energy: -616.877373 where: bonds (distance) C4'-P energy: -151.239 bonds (distance) P-C4' energy: -162.154 flat angles C4'-P-C4' energy: -144.005 flat angles P-C4'-P energy: -80.153 tors. eta vs tors. theta energy: -79.327 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: 5 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -920.779575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.779575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.779575 (E_RNA) where: Base-Base interactions energy: -365.327 where: short stacking energy: -326.805 Base-Backbone interact. energy: -1.018 local terms energy: -554.434228 where: bonds (distance) C4'-P energy: -149.545 bonds (distance) P-C4' energy: -155.858 flat angles C4'-P-C4' energy: -126.889 flat angles P-C4'-P energy: -81.662 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -830.102306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.102306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.102306 (E_RNA) where: Base-Base interactions energy: -316.734 where: short stacking energy: -289.969 Base-Backbone interact. energy: 1.809 local terms energy: -515.176816 where: bonds (distance) C4'-P energy: -144.967 bonds (distance) P-C4' energy: -146.803 flat angles C4'-P-C4' energy: -113.803 flat angles P-C4'-P energy: -84.961 tors. eta vs tors. theta energy: -24.642 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: 76 Temperature: 1.221429 Total energy: -742.187334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.187334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.187334 (E_RNA) where: Base-Base interactions energy: -259.643 where: short stacking energy: -247.009 Base-Backbone interact. energy: 1.009 local terms energy: -483.553279 where: bonds (distance) C4'-P energy: -132.166 bonds (distance) P-C4' energy: -148.471 flat angles C4'-P-C4' energy: -127.472 flat angles P-C4'-P energy: -67.290 tors. eta vs tors. theta energy: -8.155 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: 76 Temperature: 1.285714 Total energy: -628.245594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.245594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.245594 (E_RNA) where: Base-Base interactions energy: -203.702 where: short stacking energy: -178.389 Base-Backbone interact. energy: 0.577 local terms energy: -425.120233 where: bonds (distance) C4'-P energy: -112.209 bonds (distance) P-C4' energy: -141.067 flat angles C4'-P-C4' energy: -125.939 flat angles P-C4'-P energy: -71.956 tors. eta vs tors. theta energy: 26.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -594.946767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.946767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.946767 (E_RNA) where: Base-Base interactions energy: -207.292 where: short stacking energy: -183.221 Base-Backbone interact. energy: -1.869 local terms energy: -385.785851 where: bonds (distance) C4'-P energy: -107.337 bonds (distance) P-C4' energy: -128.202 flat angles C4'-P-C4' energy: -101.992 flat angles P-C4'-P energy: -69.562 tors. eta vs tors. theta energy: 21.308 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: 77 Temperature: 0.900000 Total energy: -1358.975967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.975967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.975967 (E_RNA) where: Base-Base interactions energy: -637.644 where: short stacking energy: -538.379 Base-Backbone interact. energy: -0.439 local terms energy: -720.893393 where: bonds (distance) C4'-P energy: -159.759 bonds (distance) P-C4' energy: -165.967 flat angles C4'-P-C4' energy: -163.181 flat angles P-C4'-P energy: -87.595 tors. eta vs tors. theta energy: -144.392 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: 77 Temperature: 0.964286 Total energy: -1203.480188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.480188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.480188 (E_RNA) where: Base-Base interactions energy: -532.604 where: short stacking energy: -452.507 Base-Backbone interact. energy: -2.942 local terms energy: -667.934233 where: bonds (distance) C4'-P energy: -157.245 bonds (distance) P-C4' energy: -170.259 flat angles C4'-P-C4' energy: -150.753 flat angles P-C4'-P energy: -93.543 tors. eta vs tors. theta energy: -96.134 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: 77 Temperature: 1.028571 Total energy: -1055.027758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.027758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.027758 (E_RNA) where: Base-Base interactions energy: -397.890 where: short stacking energy: -369.376 Base-Backbone interact. energy: -0.794 local terms energy: -656.344255 where: bonds (distance) C4'-P energy: -170.938 bonds (distance) P-C4' energy: -154.188 flat angles C4'-P-C4' energy: -141.569 flat angles P-C4'-P energy: -117.308 tors. eta vs tors. theta energy: -72.341 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: 7 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -933.160806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.160806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.160806 (E_RNA) where: Base-Base interactions energy: -383.040 where: short stacking energy: -311.072 Base-Backbone interact. energy: -1.546 local terms energy: -548.574974 where: bonds (distance) C4'-P energy: -147.698 bonds (distance) P-C4' energy: -148.341 flat angles C4'-P-C4' energy: -136.929 flat angles P-C4'-P energy: -81.379 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -823.769551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.769551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.769551 (E_RNA) where: Base-Base interactions energy: -288.796 where: short stacking energy: -267.021 Base-Backbone interact. energy: -0.386 local terms energy: -534.587927 where: bonds (distance) C4'-P energy: -131.760 bonds (distance) P-C4' energy: -147.567 flat angles C4'-P-C4' energy: -135.858 flat angles P-C4'-P energy: -80.455 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -743.934057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.934057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.934057 (E_RNA) where: Base-Base interactions energy: -266.210 where: short stacking energy: -239.319 Base-Backbone interact. energy: 3.449 local terms energy: -481.173248 where: bonds (distance) C4'-P energy: -145.890 bonds (distance) P-C4' energy: -141.681 flat angles C4'-P-C4' energy: -110.795 flat angles P-C4'-P energy: -66.076 tors. eta vs tors. theta energy: -16.732 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: 77 Temperature: 1.285714 Total energy: -676.978593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.978593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.978593 (E_RNA) where: Base-Base interactions energy: -223.121 where: short stacking energy: -211.827 Base-Backbone interact. energy: 0.791 local terms energy: -454.648613 where: bonds (distance) C4'-P energy: -122.720 bonds (distance) P-C4' energy: -127.449 flat angles C4'-P-C4' energy: -121.037 flat angles P-C4'-P energy: -61.050 tors. eta vs tors. theta energy: -22.392 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: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -581.591944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.591944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.591944 (E_RNA) where: Base-Base interactions energy: -169.066 where: short stacking energy: -145.530 Base-Backbone interact. energy: 1.820 local terms energy: -414.346062 where: bonds (distance) C4'-P energy: -123.153 bonds (distance) P-C4' energy: -147.263 flat angles C4'-P-C4' energy: -103.609 flat angles P-C4'-P energy: -71.337 tors. eta vs tors. theta energy: 31.016 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: 78 Temperature: 0.900000 Total energy: -1364.254553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.254553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.254553 (E_RNA) where: Base-Base interactions energy: -615.331 where: short stacking energy: -567.191 Base-Backbone interact. energy: 1.652 local terms energy: -750.575692 where: bonds (distance) C4'-P energy: -167.779 bonds (distance) P-C4' energy: -161.801 flat angles C4'-P-C4' energy: -174.938 flat angles P-C4'-P energy: -106.151 tors. eta vs tors. theta energy: -139.907 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: 78 Temperature: 0.964286 Total energy: -1232.850919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.850919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.850919 (E_RNA) where: Base-Base interactions energy: -562.812 where: short stacking energy: -476.791 Base-Backbone interact. energy: -1.993 local terms energy: -668.046009 where: bonds (distance) C4'-P energy: -169.570 bonds (distance) P-C4' energy: -144.532 flat angles C4'-P-C4' energy: -155.804 flat angles P-C4'-P energy: -99.717 tors. eta vs tors. theta energy: -98.423 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: 78 Temperature: 1.028571 Total energy: -1077.950304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.950304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.950304 (E_RNA) where: Base-Base interactions energy: -445.468 where: short stacking energy: -404.766 Base-Backbone interact. energy: -1.268 local terms energy: -631.214648 where: bonds (distance) C4'-P energy: -154.545 bonds (distance) P-C4' energy: -153.301 flat angles C4'-P-C4' energy: -148.429 flat angles P-C4'-P energy: -90.254 tors. eta vs tors. theta energy: -84.686 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: 7 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -1038.470667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.470667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.470667 (E_RNA) where: Base-Base interactions energy: -446.749 where: short stacking energy: -353.557 Base-Backbone interact. energy: 0.458 local terms energy: -592.179223 where: bonds (distance) C4'-P energy: -138.876 bonds (distance) P-C4' energy: -154.716 flat angles C4'-P-C4' energy: -136.501 flat angles P-C4'-P energy: -102.560 tors. eta vs tors. theta energy: -59.526 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: 78 Temperature: 1.157143 Total energy: -825.283362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.283362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.283362 (E_RNA) where: Base-Base interactions energy: -287.009 where: short stacking energy: -269.291 Base-Backbone interact. energy: 0.087 local terms energy: -538.361207 where: bonds (distance) C4'-P energy: -145.112 bonds (distance) P-C4' energy: -146.884 flat angles C4'-P-C4' energy: -140.375 flat angles P-C4'-P energy: -85.879 tors. eta vs tors. theta energy: -20.112 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: 78 Temperature: 1.221429 Total energy: -731.794334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.794334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.794334 (E_RNA) where: Base-Base interactions energy: -264.200 where: short stacking energy: -227.902 Base-Backbone interact. energy: 1.634 local terms energy: -469.228302 where: bonds (distance) C4'-P energy: -139.791 bonds (distance) P-C4' energy: -154.846 flat angles C4'-P-C4' energy: -112.636 flat angles P-C4'-P energy: -64.373 tors. eta vs tors. theta energy: 2.418 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: 4 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -628.221911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.221911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.221911 (E_RNA) where: Base-Base interactions energy: -185.691 where: short stacking energy: -173.945 Base-Backbone interact. energy: -1.224 local terms energy: -441.306798 where: bonds (distance) C4'-P energy: -156.522 bonds (distance) P-C4' energy: -129.317 flat angles C4'-P-C4' energy: -115.572 flat angles P-C4'-P energy: -57.931 tors. eta vs tors. theta energy: 18.036 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: 78 Temperature: 1.350000 Total energy: -584.041115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.041115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.041115 (E_RNA) where: Base-Base interactions energy: -188.436 where: short stacking energy: -174.341 Base-Backbone interact. energy: 1.639 local terms energy: -397.244025 where: bonds (distance) C4'-P energy: -136.315 bonds (distance) P-C4' energy: -132.077 flat angles C4'-P-C4' energy: -94.377 flat angles P-C4'-P energy: -66.221 tors. eta vs tors. theta energy: 31.747 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: 79 Temperature: 0.900000 Total energy: -1353.300630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.300630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.300630 (E_RNA) where: Base-Base interactions energy: -602.260 where: short stacking energy: -557.421 Base-Backbone interact. energy: 0.176 local terms energy: -751.216150 where: bonds (distance) C4'-P energy: -154.817 bonds (distance) P-C4' energy: -160.072 flat angles C4'-P-C4' energy: -186.597 flat angles P-C4'-P energy: -96.221 tors. eta vs tors. theta energy: -153.509 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: 79 Temperature: 0.964286 Total energy: -1249.314197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.314197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.314197 (E_RNA) where: Base-Base interactions energy: -550.285 where: short stacking energy: -474.402 Base-Backbone interact. energy: 5.129 local terms energy: -704.157671 where: bonds (distance) C4'-P energy: -147.706 bonds (distance) P-C4' energy: -167.250 flat angles C4'-P-C4' energy: -174.357 flat angles P-C4'-P energy: -89.861 tors. eta vs tors. theta energy: -124.983 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: 79 Temperature: 1.028571 Total energy: -1027.827117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.827117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.827117 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -366.166 Base-Backbone interact. energy: -1.628 local terms energy: -593.030671 where: bonds (distance) C4'-P energy: -126.042 bonds (distance) P-C4' energy: -169.384 flat angles C4'-P-C4' energy: -150.291 flat angles P-C4'-P energy: -80.988 tors. eta vs tors. theta energy: -66.326 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: 7 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -1010.251124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.251124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.251124 (E_RNA) where: Base-Base interactions energy: -439.526 where: short stacking energy: -341.618 Base-Backbone interact. energy: -1.867 local terms energy: -568.858007 where: bonds (distance) C4'-P energy: -136.569 bonds (distance) P-C4' energy: -159.243 flat angles C4'-P-C4' energy: -142.921 flat angles P-C4'-P energy: -91.934 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -782.668959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.668959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.668959 (E_RNA) where: Base-Base interactions energy: -286.620 where: short stacking energy: -252.605 Base-Backbone interact. energy: 0.620 local terms energy: -496.669536 where: bonds (distance) C4'-P energy: -139.785 bonds (distance) P-C4' energy: -163.960 flat angles C4'-P-C4' energy: -111.803 flat angles P-C4'-P energy: -72.742 tors. eta vs tors. theta energy: -8.379 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: 79 Temperature: 1.221429 Total energy: -711.683731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.683731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.683731 (E_RNA) where: Base-Base interactions energy: -242.186 where: short stacking energy: -217.772 Base-Backbone interact. energy: 8.930 local terms energy: -478.427777 where: bonds (distance) C4'-P energy: -126.094 bonds (distance) P-C4' energy: -138.483 flat angles C4'-P-C4' energy: -120.270 flat angles P-C4'-P energy: -76.722 tors. eta vs tors. theta energy: -16.859 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: 4 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -667.195049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.195049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.195049 (E_RNA) where: Base-Base interactions energy: -214.715 where: short stacking energy: -195.310 Base-Backbone interact. energy: -3.623 local terms energy: -448.856793 where: bonds (distance) C4'-P energy: -117.621 bonds (distance) P-C4' energy: -145.949 flat angles C4'-P-C4' energy: -121.319 flat angles P-C4'-P energy: -77.368 tors. eta vs tors. theta energy: 13.401 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: 79 Temperature: 1.350000 Total energy: -553.610798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.610798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.610798 (E_RNA) where: Base-Base interactions energy: -195.143 where: short stacking energy: -168.240 Base-Backbone interact. energy: -2.868 local terms energy: -355.599641 where: bonds (distance) C4'-P energy: -99.116 bonds (distance) P-C4' energy: -118.479 flat angles C4'-P-C4' energy: -112.437 flat angles P-C4'-P energy: -64.471 tors. eta vs tors. theta energy: 38.903 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: 80 Temperature: 0.900000 Total energy: -1367.528407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.528407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.528407 (E_RNA) where: Base-Base interactions energy: -588.292 where: short stacking energy: -554.254 Base-Backbone interact. energy: -0.257 local terms energy: -778.979520 where: bonds (distance) C4'-P energy: -172.870 bonds (distance) P-C4' energy: -175.878 flat angles C4'-P-C4' energy: -169.595 flat angles P-C4'-P energy: -110.881 tors. eta vs tors. theta energy: -149.755 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: 80 Temperature: 0.964286 Total energy: -1222.780547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.780547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.780547 (E_RNA) where: Base-Base interactions energy: -522.837 where: short stacking energy: -451.695 Base-Backbone interact. energy: 0.909 local terms energy: -700.851973 where: bonds (distance) C4'-P energy: -172.263 bonds (distance) P-C4' energy: -154.778 flat angles C4'-P-C4' energy: -152.328 flat angles P-C4'-P energy: -116.034 tors. eta vs tors. theta energy: -105.449 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: 80 Temperature: 1.028571 Total energy: -1023.650243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.650243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.650243 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -387.615 Base-Backbone interact. energy: 2.425 local terms energy: -592.770556 where: bonds (distance) C4'-P energy: -143.442 bonds (distance) P-C4' energy: -146.611 flat angles C4'-P-C4' energy: -143.910 flat angles P-C4'-P energy: -89.991 tors. eta vs tors. theta energy: -68.817 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: 7 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -1012.940119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.940119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.940119 (E_RNA) where: Base-Base interactions energy: -459.882 where: short stacking energy: -346.840 Base-Backbone interact. energy: -0.167 local terms energy: -552.891553 where: bonds (distance) C4'-P energy: -129.475 bonds (distance) P-C4' energy: -157.663 flat angles C4'-P-C4' energy: -130.072 flat angles P-C4'-P energy: -95.909 tors. eta vs tors. theta energy: -39.772 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: 80 Temperature: 1.157143 Total energy: -766.513710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.513710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.513710 (E_RNA) where: Base-Base interactions energy: -254.388 where: short stacking energy: -223.195 Base-Backbone interact. energy: -0.875 local terms energy: -511.250987 where: bonds (distance) C4'-P energy: -131.115 bonds (distance) P-C4' energy: -167.033 flat angles C4'-P-C4' energy: -124.925 flat angles P-C4'-P energy: -88.658 tors. eta vs tors. theta energy: 0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -712.607831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.607831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.607831 (E_RNA) where: Base-Base interactions energy: -242.514 where: short stacking energy: -207.265 Base-Backbone interact. energy: -2.806 local terms energy: -467.287670 where: bonds (distance) C4'-P energy: -143.617 bonds (distance) P-C4' energy: -131.268 flat angles C4'-P-C4' energy: -130.151 flat angles P-C4'-P energy: -72.312 tors. eta vs tors. theta energy: 10.060 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: 4 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -681.850708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.850708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.850708 (E_RNA) where: Base-Base interactions energy: -242.148 where: short stacking energy: -223.057 Base-Backbone interact. energy: -3.947 local terms energy: -435.755171 where: bonds (distance) C4'-P energy: -141.987 bonds (distance) P-C4' energy: -141.379 flat angles C4'-P-C4' energy: -100.411 flat angles P-C4'-P energy: -58.941 tors. eta vs tors. theta energy: 6.963 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: 80 Temperature: 1.350000 Total energy: -580.463115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.463115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.463115 (E_RNA) where: Base-Base interactions energy: -153.377 where: short stacking energy: -133.736 Base-Backbone interact. energy: -0.840 local terms energy: -426.246301 where: bonds (distance) C4'-P energy: -135.123 bonds (distance) P-C4' energy: -155.533 flat angles C4'-P-C4' energy: -116.391 flat angles P-C4'-P energy: -49.947 tors. eta vs tors. theta energy: 30.747 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: 81 Temperature: 0.900000 Total energy: -1353.403848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.403848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.403848 (E_RNA) where: Base-Base interactions energy: -638.853 where: short stacking energy: -605.118 Base-Backbone interact. energy: 0.462 local terms energy: -715.013421 where: bonds (distance) C4'-P energy: -156.220 bonds (distance) P-C4' energy: -165.081 flat angles C4'-P-C4' energy: -148.799 flat angles P-C4'-P energy: -91.686 tors. eta vs tors. theta energy: -153.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -1198.905697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.905697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.905697 (E_RNA) where: Base-Base interactions energy: -532.812 where: short stacking energy: -446.627 Base-Backbone interact. energy: 0.675 local terms energy: -666.768114 where: bonds (distance) C4'-P energy: -146.720 bonds (distance) P-C4' energy: -162.787 flat angles C4'-P-C4' energy: -166.056 flat angles P-C4'-P energy: -91.789 tors. eta vs tors. theta energy: -99.416 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: 81 Temperature: 1.028571 Total energy: -990.697559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.697559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.697559 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -361.891 Base-Backbone interact. energy: -1.674 local terms energy: -559.939045 where: bonds (distance) C4'-P energy: -138.969 bonds (distance) P-C4' energy: -136.689 flat angles C4'-P-C4' energy: -151.453 flat angles P-C4'-P energy: -86.639 tors. eta vs tors. theta energy: -46.189 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: 7 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -979.828261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.828261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.828261 (E_RNA) where: Base-Base interactions energy: -455.388 where: short stacking energy: -369.604 Base-Backbone interact. energy: 3.501 local terms energy: -527.941043 where: bonds (distance) C4'-P energy: -150.833 bonds (distance) P-C4' energy: -151.583 flat angles C4'-P-C4' energy: -92.020 flat angles P-C4'-P energy: -82.372 tors. eta vs tors. theta energy: -51.133 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: 81 Temperature: 1.157143 Total energy: -761.745045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.745045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.745045 (E_RNA) where: Base-Base interactions energy: -268.889 where: short stacking energy: -247.242 Base-Backbone interact. energy: 4.945 local terms energy: -497.801103 where: bonds (distance) C4'-P energy: -130.401 bonds (distance) P-C4' energy: -155.079 flat angles C4'-P-C4' energy: -137.521 flat angles P-C4'-P energy: -68.744 tors. eta vs tors. theta energy: -6.056 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: 81 Temperature: 1.221429 Total energy: -715.525634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.525634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.525634 (E_RNA) where: Base-Base interactions energy: -259.322 where: short stacking energy: -198.033 Base-Backbone interact. energy: 1.948 local terms energy: -458.151204 where: bonds (distance) C4'-P energy: -148.273 bonds (distance) P-C4' energy: -145.911 flat angles C4'-P-C4' energy: -97.844 flat angles P-C4'-P energy: -77.575 tors. eta vs tors. theta energy: 11.453 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: 4 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -635.779012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.779012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.779012 (E_RNA) where: Base-Base interactions energy: -209.298 where: short stacking energy: -192.607 Base-Backbone interact. energy: 1.095 local terms energy: -427.576195 where: bonds (distance) C4'-P energy: -120.098 bonds (distance) P-C4' energy: -145.091 flat angles C4'-P-C4' energy: -110.540 flat angles P-C4'-P energy: -57.331 tors. eta vs tors. theta energy: 5.484 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: 81 Temperature: 1.350000 Total energy: -588.202167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.202167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.202167 (E_RNA) where: Base-Base interactions energy: -206.858 where: short stacking energy: -188.381 Base-Backbone interact. energy: 1.628 local terms energy: -382.971546 where: bonds (distance) C4'-P energy: -118.224 bonds (distance) P-C4' energy: -128.447 flat angles C4'-P-C4' energy: -109.717 flat angles P-C4'-P energy: -43.153 tors. eta vs tors. theta energy: 16.569 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: 82 Temperature: 0.900000 Total energy: -1387.149578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.149578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.149578 (E_RNA) where: Base-Base interactions energy: -631.300 where: short stacking energy: -561.735 Base-Backbone interact. energy: 0.182 local terms energy: -756.031844 where: bonds (distance) C4'-P energy: -165.687 bonds (distance) P-C4' energy: -158.845 flat angles C4'-P-C4' energy: -155.219 flat angles P-C4'-P energy: -111.912 tors. eta vs tors. theta energy: -164.369 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: 82 Temperature: 0.964286 Total energy: -1168.935171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.935171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.935171 (E_RNA) where: Base-Base interactions energy: -500.782 where: short stacking energy: -414.728 Base-Backbone interact. energy: -2.664 local terms energy: -665.488460 where: bonds (distance) C4'-P energy: -154.681 bonds (distance) P-C4' energy: -167.596 flat angles C4'-P-C4' energy: -157.216 flat angles P-C4'-P energy: -99.910 tors. eta vs tors. theta energy: -86.085 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: 7 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -1042.935509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.935509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.935509 (E_RNA) where: Base-Base interactions energy: -477.390 where: short stacking energy: -355.891 Base-Backbone interact. energy: -3.810 local terms energy: -561.735079 where: bonds (distance) C4'-P energy: -146.945 bonds (distance) P-C4' energy: -162.806 flat angles C4'-P-C4' energy: -133.903 flat angles P-C4'-P energy: -77.889 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -913.727994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.727994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.727994 (E_RNA) where: Base-Base interactions energy: -357.027 where: short stacking energy: -305.977 Base-Backbone interact. energy: -2.372 local terms energy: -554.328837 where: bonds (distance) C4'-P energy: -136.847 bonds (distance) P-C4' energy: -164.179 flat angles C4'-P-C4' energy: -133.967 flat angles P-C4'-P energy: -78.994 tors. eta vs tors. theta energy: -40.342 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: 82 Temperature: 1.157143 Total energy: -829.525321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.525321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.525321 (E_RNA) where: Base-Base interactions energy: -313.458 where: short stacking energy: -286.476 Base-Backbone interact. energy: 0.321 local terms energy: -516.388131 where: bonds (distance) C4'-P energy: -130.610 bonds (distance) P-C4' energy: -144.033 flat angles C4'-P-C4' energy: -130.499 flat angles P-C4'-P energy: -86.033 tors. eta vs tors. theta energy: -25.214 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: 82 Temperature: 1.221429 Total energy: -703.315610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.315610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.315610 (E_RNA) where: Base-Base interactions energy: -235.157 where: short stacking energy: -186.295 Base-Backbone interact. energy: 2.068 local terms energy: -470.226884 where: bonds (distance) C4'-P energy: -111.877 bonds (distance) P-C4' energy: -153.232 flat angles C4'-P-C4' energy: -130.809 flat angles P-C4'-P energy: -93.419 tors. eta vs tors. theta energy: 19.110 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: 4 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -655.651088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.651088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.651088 (E_RNA) where: Base-Base interactions energy: -251.502 where: short stacking energy: -211.579 Base-Backbone interact. energy: 4.682 local terms energy: -408.830743 where: bonds (distance) C4'-P energy: -132.005 bonds (distance) P-C4' energy: -128.091 flat angles C4'-P-C4' energy: -105.787 flat angles P-C4'-P energy: -53.835 tors. eta vs tors. theta energy: 10.887 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: 82 Temperature: 1.350000 Total energy: -558.730491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.730491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.730491 (E_RNA) where: Base-Base interactions energy: -169.918 where: short stacking energy: -156.502 Base-Backbone interact. energy: -2.743 local terms energy: -386.069865 where: bonds (distance) C4'-P energy: -115.594 bonds (distance) P-C4' energy: -135.559 flat angles C4'-P-C4' energy: -106.305 flat angles P-C4'-P energy: -79.911 tors. eta vs tors. theta energy: 51.300 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: 83 Temperature: 0.900000 Total energy: -1364.936758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.936758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.936758 (E_RNA) where: Base-Base interactions energy: -631.610 where: short stacking energy: -553.804 Base-Backbone interact. energy: 0.122 local terms energy: -733.448647 where: bonds (distance) C4'-P energy: -174.867 bonds (distance) P-C4' energy: -152.974 flat angles C4'-P-C4' energy: -159.926 flat angles P-C4'-P energy: -102.444 tors. eta vs tors. theta energy: -143.238 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: 83 Temperature: 0.964286 Total energy: -1179.145427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.145427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.145427 (E_RNA) where: Base-Base interactions energy: -542.995 where: short stacking energy: -458.705 Base-Backbone interact. energy: -3.955 local terms energy: -632.195277 where: bonds (distance) C4'-P energy: -148.553 bonds (distance) P-C4' energy: -151.483 flat angles C4'-P-C4' energy: -159.237 flat angles P-C4'-P energy: -97.858 tors. eta vs tors. theta energy: -75.065 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: 7 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -1125.966666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.966666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.966666 (E_RNA) where: Base-Base interactions energy: -506.612 where: short stacking energy: -364.263 Base-Backbone interact. energy: -1.231 local terms energy: -618.123814 where: bonds (distance) C4'-P energy: -160.788 bonds (distance) P-C4' energy: -152.049 flat angles C4'-P-C4' energy: -156.264 flat angles P-C4'-P energy: -89.520 tors. eta vs tors. theta energy: -59.503 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: 3 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -887.463839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.463839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.463839 (E_RNA) where: Base-Base interactions energy: -334.483 where: short stacking energy: -287.901 Base-Backbone interact. energy: -2.038 local terms energy: -550.943723 where: bonds (distance) C4'-P energy: -133.428 bonds (distance) P-C4' energy: -158.146 flat angles C4'-P-C4' energy: -134.161 flat angles P-C4'-P energy: -95.111 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -813.539831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.539831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.539831 (E_RNA) where: Base-Base interactions energy: -300.978 where: short stacking energy: -282.112 Base-Backbone interact. energy: 1.780 local terms energy: -514.342280 where: bonds (distance) C4'-P energy: -128.271 bonds (distance) P-C4' energy: -157.539 flat angles C4'-P-C4' energy: -109.910 flat angles P-C4'-P energy: -96.058 tors. eta vs tors. theta energy: -22.564 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: 83 Temperature: 1.221429 Total energy: -737.979710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.979710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.979710 (E_RNA) where: Base-Base interactions energy: -252.094 where: short stacking energy: -213.918 Base-Backbone interact. energy: -0.018 local terms energy: -485.868300 where: bonds (distance) C4'-P energy: -117.053 bonds (distance) P-C4' energy: -155.188 flat angles C4'-P-C4' energy: -121.784 flat angles P-C4'-P energy: -82.390 tors. eta vs tors. theta energy: -9.453 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: 4 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -636.806775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.806775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.806775 (E_RNA) where: Base-Base interactions energy: -194.811 where: short stacking energy: -167.903 Base-Backbone interact. energy: -1.810 local terms energy: -440.185801 where: bonds (distance) C4'-P energy: -133.231 bonds (distance) P-C4' energy: -148.770 flat angles C4'-P-C4' energy: -106.155 flat angles P-C4'-P energy: -83.631 tors. eta vs tors. theta energy: 31.602 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: 83 Temperature: 1.350000 Total energy: -587.388470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.388470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.388470 (E_RNA) where: Base-Base interactions energy: -203.428 where: short stacking energy: -198.213 Base-Backbone interact. energy: 7.107 local terms energy: -391.068190 where: bonds (distance) C4'-P energy: -126.572 bonds (distance) P-C4' energy: -131.239 flat angles C4'-P-C4' energy: -107.251 flat angles P-C4'-P energy: -42.991 tors. eta vs tors. theta energy: 16.986 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: 84 Temperature: 0.900000 Total energy: -1366.366798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.366798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.366798 (E_RNA) where: Base-Base interactions energy: -619.111 where: short stacking energy: -552.087 Base-Backbone interact. energy: 2.286 local terms energy: -749.541823 where: bonds (distance) C4'-P energy: -165.874 bonds (distance) P-C4' energy: -165.136 flat angles C4'-P-C4' energy: -166.410 flat angles P-C4'-P energy: -108.931 tors. eta vs tors. theta energy: -143.191 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: 84 Temperature: 0.964286 Total energy: -1209.384797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.384797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.384797 (E_RNA) where: Base-Base interactions energy: -535.674 where: short stacking energy: -432.382 Base-Backbone interact. energy: -1.856 local terms energy: -671.854600 where: bonds (distance) C4'-P energy: -156.118 bonds (distance) P-C4' energy: -138.931 flat angles C4'-P-C4' energy: -172.146 flat angles P-C4'-P energy: -102.924 tors. eta vs tors. theta energy: -101.736 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: 7 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -1136.410575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.410575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.410575 (E_RNA) where: Base-Base interactions energy: -536.934 where: short stacking energy: -384.141 Base-Backbone interact. energy: -0.526 local terms energy: -598.949752 where: bonds (distance) C4'-P energy: -129.514 bonds (distance) P-C4' energy: -164.851 flat angles C4'-P-C4' energy: -140.305 flat angles P-C4'-P energy: -99.671 tors. eta vs tors. theta energy: -64.609 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: 3 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -854.494961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.494961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.494961 (E_RNA) where: Base-Base interactions energy: -310.414 where: short stacking energy: -273.128 Base-Backbone interact. energy: -1.806 local terms energy: -542.275446 where: bonds (distance) C4'-P energy: -142.206 bonds (distance) P-C4' energy: -140.639 flat angles C4'-P-C4' energy: -142.085 flat angles P-C4'-P energy: -89.827 tors. eta vs tors. theta energy: -27.519 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: 6 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -820.441907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.441907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.441907 (E_RNA) where: Base-Base interactions energy: -312.478 where: short stacking energy: -252.070 Base-Backbone interact. energy: -1.620 local terms energy: -506.344206 where: bonds (distance) C4'-P energy: -134.264 bonds (distance) P-C4' energy: -154.837 flat angles C4'-P-C4' energy: -126.083 flat angles P-C4'-P energy: -79.434 tors. eta vs tors. theta energy: -11.725 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: 5 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -784.235984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.235984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.235984 (E_RNA) where: Base-Base interactions energy: -270.662 where: short stacking energy: -245.849 Base-Backbone interact. energy: -2.060 local terms energy: -511.514822 where: bonds (distance) C4'-P energy: -154.151 bonds (distance) P-C4' energy: -143.499 flat angles C4'-P-C4' energy: -131.652 flat angles P-C4'-P energy: -74.046 tors. eta vs tors. theta energy: -8.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -644.975729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.975729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.975729 (E_RNA) where: Base-Base interactions energy: -189.983 where: short stacking energy: -173.045 Base-Backbone interact. energy: -0.556 local terms energy: -454.435769 where: bonds (distance) C4'-P energy: -133.014 bonds (distance) P-C4' energy: -150.903 flat angles C4'-P-C4' energy: -116.030 flat angles P-C4'-P energy: -76.593 tors. eta vs tors. theta energy: 22.105 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: 84 Temperature: 1.350000 Total energy: -570.201405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.201405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.201405 (E_RNA) where: Base-Base interactions energy: -195.759 where: short stacking energy: -182.909 Base-Backbone interact. energy: 1.416 local terms energy: -375.858389 where: bonds (distance) C4'-P energy: -110.803 bonds (distance) P-C4' energy: -140.549 flat angles C4'-P-C4' energy: -100.725 flat angles P-C4'-P energy: -48.234 tors. eta vs tors. theta energy: 24.453 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: 85 Temperature: 0.900000 Total energy: -1354.145819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.145819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.145819 (E_RNA) where: Base-Base interactions energy: -627.093 where: short stacking energy: -565.533 Base-Backbone interact. energy: -0.956 local terms energy: -726.097082 where: bonds (distance) C4'-P energy: -151.689 bonds (distance) P-C4' energy: -159.501 flat angles C4'-P-C4' energy: -168.619 flat angles P-C4'-P energy: -109.868 tors. eta vs tors. theta energy: -136.420 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: 85 Temperature: 0.964286 Total energy: -1222.673897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.673897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.673897 (E_RNA) where: Base-Base interactions energy: -547.439 where: short stacking energy: -442.784 Base-Backbone interact. energy: -1.651 local terms energy: -673.583730 where: bonds (distance) C4'-P energy: -157.690 bonds (distance) P-C4' energy: -162.082 flat angles C4'-P-C4' energy: -148.442 flat angles P-C4'-P energy: -108.710 tors. eta vs tors. theta energy: -96.660 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: 7 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -1195.519829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.519829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.519829 (E_RNA) where: Base-Base interactions energy: -586.288 where: short stacking energy: -425.597 Base-Backbone interact. energy: -1.281 local terms energy: -607.951344 where: bonds (distance) C4'-P energy: -146.764 bonds (distance) P-C4' energy: -156.557 flat angles C4'-P-C4' energy: -140.487 flat angles P-C4'-P energy: -84.590 tors. eta vs tors. theta energy: -79.554 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: 3 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -858.815371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.815371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.815371 (E_RNA) where: Base-Base interactions energy: -330.467 where: short stacking energy: -304.655 Base-Backbone interact. energy: -1.433 local terms energy: -526.914831 where: bonds (distance) C4'-P energy: -149.554 bonds (distance) P-C4' energy: -147.182 flat angles C4'-P-C4' energy: -131.166 flat angles P-C4'-P energy: -64.393 tors. eta vs tors. theta energy: -34.620 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: 6 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -835.689671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.689671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.689671 (E_RNA) where: Base-Base interactions energy: -341.981 where: short stacking energy: -268.847 Base-Backbone interact. energy: 2.479 local terms energy: -496.187490 where: bonds (distance) C4'-P energy: -153.661 bonds (distance) P-C4' energy: -124.166 flat angles C4'-P-C4' energy: -119.736 flat angles P-C4'-P energy: -90.969 tors. eta vs tors. theta energy: -7.655 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: 5 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -681.161754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.161754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.161754 (E_RNA) where: Base-Base interactions energy: -231.360 where: short stacking energy: -215.027 Base-Backbone interact. energy: 0.708 local terms energy: -450.509676 where: bonds (distance) C4'-P energy: -121.368 bonds (distance) P-C4' energy: -138.121 flat angles C4'-P-C4' energy: -120.924 flat angles P-C4'-P energy: -86.423 tors. eta vs tors. theta energy: 16.327 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: 4 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -646.280737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.280737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.280737 (E_RNA) where: Base-Base interactions energy: -228.086 where: short stacking energy: -201.500 Base-Backbone interact. energy: 3.244 local terms energy: -421.438603 where: bonds (distance) C4'-P energy: -130.067 bonds (distance) P-C4' energy: -140.953 flat angles C4'-P-C4' energy: -101.243 flat angles P-C4'-P energy: -64.445 tors. eta vs tors. theta energy: 15.270 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: 85 Temperature: 1.350000 Total energy: -577.781467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.781467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.781467 (E_RNA) where: Base-Base interactions energy: -204.515 where: short stacking energy: -178.565 Base-Backbone interact. energy: -2.426 local terms energy: -370.840433 where: bonds (distance) C4'-P energy: -109.627 bonds (distance) P-C4' energy: -120.140 flat angles C4'-P-C4' energy: -120.019 flat angles P-C4'-P energy: -49.246 tors. eta vs tors. theta energy: 28.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1357.622583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.622583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.622583 (E_RNA) where: Base-Base interactions energy: -620.871 where: short stacking energy: -566.054 Base-Backbone interact. energy: 1.478 local terms energy: -738.229651 where: bonds (distance) C4'-P energy: -162.688 bonds (distance) P-C4' energy: -161.783 flat angles C4'-P-C4' energy: -174.817 flat angles P-C4'-P energy: -106.302 tors. eta vs tors. theta energy: -132.639 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: 86 Temperature: 0.964286 Total energy: -1256.309081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.309081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.309081 (E_RNA) where: Base-Base interactions energy: -575.324 where: short stacking energy: -462.659 Base-Backbone interact. energy: -2.357 local terms energy: -678.628092 where: bonds (distance) C4'-P energy: -164.612 bonds (distance) P-C4' energy: -168.439 flat angles C4'-P-C4' energy: -163.345 flat angles P-C4'-P energy: -93.842 tors. eta vs tors. theta energy: -88.391 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: 7 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -1181.271439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.271439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.271439 (E_RNA) where: Base-Base interactions energy: -585.379 where: short stacking energy: -408.144 Base-Backbone interact. energy: 0.890 local terms energy: -596.782191 where: bonds (distance) C4'-P energy: -143.719 bonds (distance) P-C4' energy: -157.047 flat angles C4'-P-C4' energy: -141.312 flat angles P-C4'-P energy: -94.256 tors. eta vs tors. theta energy: -60.449 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: 3 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -845.176721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.176721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.176721 (E_RNA) where: Base-Base interactions energy: -315.041 where: short stacking energy: -284.796 Base-Backbone interact. energy: -4.821 local terms energy: -525.315140 where: bonds (distance) C4'-P energy: -143.233 bonds (distance) P-C4' energy: -152.987 flat angles C4'-P-C4' energy: -145.064 flat angles P-C4'-P energy: -79.856 tors. eta vs tors. theta energy: -4.175 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: 6 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -807.971414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.971414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.971414 (E_RNA) where: Base-Base interactions energy: -314.565 where: short stacking energy: -240.921 Base-Backbone interact. energy: -1.821 local terms energy: -491.585575 where: bonds (distance) C4'-P energy: -139.615 bonds (distance) P-C4' energy: -144.402 flat angles C4'-P-C4' energy: -129.304 flat angles P-C4'-P energy: -79.449 tors. eta vs tors. theta energy: 1.185 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: 5 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -645.832837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.832837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.832837 (E_RNA) where: Base-Base interactions energy: -195.403 where: short stacking energy: -177.588 Base-Backbone interact. energy: 0.975 local terms energy: -451.405334 where: bonds (distance) C4'-P energy: -135.043 bonds (distance) P-C4' energy: -129.523 flat angles C4'-P-C4' energy: -130.482 flat angles P-C4'-P energy: -72.490 tors. eta vs tors. theta energy: 16.133 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: 4 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -598.784292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.784292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.784292 (E_RNA) where: Base-Base interactions energy: -168.433 where: short stacking energy: -155.943 Base-Backbone interact. energy: 0.666 local terms energy: -431.017308 where: bonds (distance) C4'-P energy: -122.212 bonds (distance) P-C4' energy: -136.104 flat angles C4'-P-C4' energy: -123.219 flat angles P-C4'-P energy: -80.844 tors. eta vs tors. theta energy: 31.361 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: 86 Temperature: 1.350000 Total energy: -534.956084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.956084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.956084 (E_RNA) where: Base-Base interactions energy: -179.276 where: short stacking energy: -151.295 Base-Backbone interact. energy: 0.425 local terms energy: -356.104536 where: bonds (distance) C4'-P energy: -117.889 bonds (distance) P-C4' energy: -128.935 flat angles C4'-P-C4' energy: -105.279 flat angles P-C4'-P energy: -49.374 tors. eta vs tors. theta energy: 45.373 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: 87 Temperature: 0.900000 Total energy: -1330.572147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.572147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.572147 (E_RNA) where: Base-Base interactions energy: -614.854 where: short stacking energy: -541.305 Base-Backbone interact. energy: -1.219 local terms energy: -714.498915 where: bonds (distance) C4'-P energy: -155.935 bonds (distance) P-C4' energy: -167.020 flat angles C4'-P-C4' energy: -163.485 flat angles P-C4'-P energy: -108.022 tors. eta vs tors. theta energy: -120.037 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: 7 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -1275.933495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.933495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.933495 (E_RNA) where: Base-Base interactions energy: -633.284 where: short stacking energy: -458.278 Base-Backbone interact. energy: -0.862 local terms energy: -641.787380 where: bonds (distance) C4'-P energy: -131.387 bonds (distance) P-C4' energy: -149.790 flat angles C4'-P-C4' energy: -166.978 flat angles P-C4'-P energy: -104.387 tors. eta vs tors. theta energy: -89.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -1177.913330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.913330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.913330 (E_RNA) where: Base-Base interactions energy: -544.402 where: short stacking energy: -434.083 Base-Backbone interact. energy: 2.243 local terms energy: -635.754606 where: bonds (distance) C4'-P energy: -151.594 bonds (distance) P-C4' energy: -163.144 flat angles C4'-P-C4' energy: -155.398 flat angles P-C4'-P energy: -85.257 tors. eta vs tors. theta energy: -80.362 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: 3 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -831.926773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.926773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.926773 (E_RNA) where: Base-Base interactions energy: -311.513 where: short stacking energy: -267.758 Base-Backbone interact. energy: 1.598 local terms energy: -522.011381 where: bonds (distance) C4'-P energy: -138.998 bonds (distance) P-C4' energy: -144.441 flat angles C4'-P-C4' energy: -136.727 flat angles P-C4'-P energy: -88.747 tors. eta vs tors. theta energy: -13.099 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: 6 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -860.214474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.214474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.214474 (E_RNA) where: Base-Base interactions energy: -348.525 where: short stacking energy: -286.900 Base-Backbone interact. energy: 2.251 local terms energy: -513.940044 where: bonds (distance) C4'-P energy: -135.376 bonds (distance) P-C4' energy: -152.188 flat angles C4'-P-C4' energy: -146.471 flat angles P-C4'-P energy: -70.324 tors. eta vs tors. theta energy: -9.581 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: 5 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -689.433573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.433573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.433573 (E_RNA) where: Base-Base interactions energy: -227.824 where: short stacking energy: -214.271 Base-Backbone interact. energy: -4.169 local terms energy: -457.440229 where: bonds (distance) C4'-P energy: -136.804 bonds (distance) P-C4' energy: -155.641 flat angles C4'-P-C4' energy: -115.907 flat angles P-C4'-P energy: -61.795 tors. eta vs tors. theta energy: 12.708 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: 4 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -627.686905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.686905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.686905 (E_RNA) where: Base-Base interactions energy: -219.776 where: short stacking energy: -197.988 Base-Backbone interact. energy: 0.828 local terms energy: -408.738828 where: bonds (distance) C4'-P energy: -135.859 bonds (distance) P-C4' energy: -133.630 flat angles C4'-P-C4' energy: -105.783 flat angles P-C4'-P energy: -60.807 tors. eta vs tors. theta energy: 27.340 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: 87 Temperature: 1.350000 Total energy: -587.573506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.573506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.573506 (E_RNA) where: Base-Base interactions energy: -194.582 where: short stacking energy: -187.246 Base-Backbone interact. energy: 1.444 local terms energy: -394.435471 where: bonds (distance) C4'-P energy: -120.442 bonds (distance) P-C4' energy: -131.776 flat angles C4'-P-C4' energy: -106.186 flat angles P-C4'-P energy: -52.096 tors. eta vs tors. theta energy: 16.064 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: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1442.828816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.828816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.828816 (E_RNA) where: Base-Base interactions energy: -703.654 where: short stacking energy: -516.123 Base-Backbone interact. energy: 1.885 local terms energy: -741.060250 where: bonds (distance) C4'-P energy: -180.982 bonds (distance) P-C4' energy: -163.759 flat angles C4'-P-C4' energy: -166.402 flat angles P-C4'-P energy: -117.865 tors. eta vs tors. theta energy: -112.053 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: 1 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -1284.944951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.944951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.944951 (E_RNA) where: Base-Base interactions energy: -560.210 where: short stacking energy: -515.429 Base-Backbone interact. energy: -0.460 local terms energy: -724.275021 where: bonds (distance) C4'-P energy: -162.987 bonds (distance) P-C4' energy: -175.115 flat angles C4'-P-C4' energy: -153.353 flat angles P-C4'-P energy: -102.759 tors. eta vs tors. theta energy: -130.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -1127.970042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.970042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.970042 (E_RNA) where: Base-Base interactions energy: -520.109 where: short stacking energy: -407.427 Base-Backbone interact. energy: 1.128 local terms energy: -608.989297 where: bonds (distance) C4'-P energy: -146.148 bonds (distance) P-C4' energy: -144.162 flat angles C4'-P-C4' energy: -153.548 flat angles P-C4'-P energy: -90.705 tors. eta vs tors. theta energy: -74.427 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: 3 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -885.454519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.454519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.454519 (E_RNA) where: Base-Base interactions energy: -346.649 where: short stacking energy: -310.853 Base-Backbone interact. energy: 5.329 local terms energy: -544.134092 where: bonds (distance) C4'-P energy: -138.342 bonds (distance) P-C4' energy: -144.347 flat angles C4'-P-C4' energy: -141.756 flat angles P-C4'-P energy: -80.952 tors. eta vs tors. theta energy: -38.736 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: 6 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -804.853935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.853935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.853935 (E_RNA) where: Base-Base interactions energy: -349.596 where: short stacking energy: -279.360 Base-Backbone interact. energy: 4.191 local terms energy: -459.449276 where: bonds (distance) C4'-P energy: -120.050 bonds (distance) P-C4' energy: -129.346 flat angles C4'-P-C4' energy: -122.715 flat angles P-C4'-P energy: -74.815 tors. eta vs tors. theta energy: -12.524 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: 5 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -701.593402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.593402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.593402 (E_RNA) where: Base-Base interactions energy: -221.958 where: short stacking energy: -189.207 Base-Backbone interact. energy: 0.867 local terms energy: -480.502099 where: bonds (distance) C4'-P energy: -136.287 bonds (distance) P-C4' energy: -163.073 flat angles C4'-P-C4' energy: -123.761 flat angles P-C4'-P energy: -63.918 tors. eta vs tors. theta energy: 6.537 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: 4 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -621.258303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.258303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.258303 (E_RNA) where: Base-Base interactions energy: -213.769 where: short stacking energy: -194.109 Base-Backbone interact. energy: -2.120 local terms energy: -405.369319 where: bonds (distance) C4'-P energy: -120.456 bonds (distance) P-C4' energy: -141.387 flat angles C4'-P-C4' energy: -114.562 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: 16.470 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: 88 Temperature: 1.350000 Total energy: -580.967632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.967632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.967632 (E_RNA) where: Base-Base interactions energy: -159.775 where: short stacking energy: -144.705 Base-Backbone interact. energy: 2.215 local terms energy: -423.407324 where: bonds (distance) C4'-P energy: -136.413 bonds (distance) P-C4' energy: -133.903 flat angles C4'-P-C4' energy: -120.465 flat angles P-C4'-P energy: -71.990 tors. eta vs tors. theta energy: 39.364 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: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1470.247519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.247519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.247519 (E_RNA) where: Base-Base interactions energy: -730.098 where: short stacking energy: -517.006 Base-Backbone interact. energy: -2.574 local terms energy: -737.575975 where: bonds (distance) C4'-P energy: -170.572 bonds (distance) P-C4' energy: -170.045 flat angles C4'-P-C4' energy: -173.592 flat angles P-C4'-P energy: -108.218 tors. eta vs tors. theta energy: -115.149 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: 1 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -1218.537274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.537274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.537274 (E_RNA) where: Base-Base interactions energy: -525.330 where: short stacking energy: -499.836 Base-Backbone interact. energy: 0.321 local terms energy: -693.528387 where: bonds (distance) C4'-P energy: -151.813 bonds (distance) P-C4' energy: -153.277 flat angles C4'-P-C4' energy: -164.910 flat angles P-C4'-P energy: -102.664 tors. eta vs tors. theta energy: -120.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -1134.974183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.974183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.974183 (E_RNA) where: Base-Base interactions energy: -531.727 where: short stacking energy: -417.804 Base-Backbone interact. energy: -0.131 local terms energy: -603.116892 where: bonds (distance) C4'-P energy: -150.813 bonds (distance) P-C4' energy: -152.946 flat angles C4'-P-C4' energy: -133.858 flat angles P-C4'-P energy: -96.372 tors. eta vs tors. theta energy: -69.129 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: 3 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -963.159297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.159297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.159297 (E_RNA) where: Base-Base interactions energy: -391.460 where: short stacking energy: -359.057 Base-Backbone interact. energy: -0.718 local terms energy: -570.981422 where: bonds (distance) C4'-P energy: -139.808 bonds (distance) P-C4' energy: -150.708 flat angles C4'-P-C4' energy: -130.955 flat angles P-C4'-P energy: -85.101 tors. eta vs tors. theta energy: -64.409 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: 6 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -795.870980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.870980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.870980 (E_RNA) where: Base-Base interactions energy: -310.905 where: short stacking energy: -257.376 Base-Backbone interact. energy: -6.474 local terms energy: -478.492359 where: bonds (distance) C4'-P energy: -153.663 bonds (distance) P-C4' energy: -135.460 flat angles C4'-P-C4' energy: -139.695 flat angles P-C4'-P energy: -68.211 tors. eta vs tors. theta energy: 18.537 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: 5 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -741.379350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.379350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.379350 (E_RNA) where: Base-Base interactions energy: -267.156 where: short stacking energy: -240.448 Base-Backbone interact. energy: -0.771 local terms energy: -473.452737 where: bonds (distance) C4'-P energy: -124.568 bonds (distance) P-C4' energy: -149.432 flat angles C4'-P-C4' energy: -124.038 flat angles P-C4'-P energy: -79.385 tors. eta vs tors. theta energy: 3.970 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: 4 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -625.212117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.212117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.212117 (E_RNA) where: Base-Base interactions energy: -196.815 where: short stacking energy: -171.638 Base-Backbone interact. energy: 2.427 local terms energy: -430.824555 where: bonds (distance) C4'-P energy: -132.155 bonds (distance) P-C4' energy: -145.991 flat angles C4'-P-C4' energy: -130.108 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: 19.028 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: 89 Temperature: 1.350000 Total energy: -591.458080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.458080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.458080 (E_RNA) where: Base-Base interactions energy: -189.072 where: short stacking energy: -175.534 Base-Backbone interact. energy: -0.524 local terms energy: -401.862061 where: bonds (distance) C4'-P energy: -111.752 bonds (distance) P-C4' energy: -142.011 flat angles C4'-P-C4' energy: -106.242 flat angles P-C4'-P energy: -64.635 tors. eta vs tors. theta energy: 22.777 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: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1503.542449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.542449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.542449 (E_RNA) where: Base-Base interactions energy: -765.114 where: short stacking energy: -553.504 Base-Backbone interact. energy: 3.250 local terms energy: -741.677506 where: bonds (distance) C4'-P energy: -160.407 bonds (distance) P-C4' energy: -169.190 flat angles C4'-P-C4' energy: -167.112 flat angles P-C4'-P energy: -102.657 tors. eta vs tors. theta energy: -142.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -1231.321193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.321193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.321193 (E_RNA) where: Base-Base interactions energy: -518.128 where: short stacking energy: -470.792 Base-Backbone interact. energy: -0.257 local terms energy: -712.936753 where: bonds (distance) C4'-P energy: -176.632 bonds (distance) P-C4' energy: -168.388 flat angles C4'-P-C4' energy: -149.900 flat angles P-C4'-P energy: -102.117 tors. eta vs tors. theta energy: -115.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -1125.854720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.854720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.854720 (E_RNA) where: Base-Base interactions energy: -516.137 where: short stacking energy: -408.405 Base-Backbone interact. energy: -1.086 local terms energy: -608.631698 where: bonds (distance) C4'-P energy: -143.012 bonds (distance) P-C4' energy: -152.113 flat angles C4'-P-C4' energy: -137.793 flat angles P-C4'-P energy: -99.442 tors. eta vs tors. theta energy: -76.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -960.750226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.750226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.750226 (E_RNA) where: Base-Base interactions energy: -412.580 where: short stacking energy: -362.136 Base-Backbone interact. energy: -1.832 local terms energy: -546.337488 where: bonds (distance) C4'-P energy: -134.663 bonds (distance) P-C4' energy: -150.469 flat angles C4'-P-C4' energy: -133.859 flat angles P-C4'-P energy: -70.888 tors. eta vs tors. theta energy: -56.458 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: 6 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -818.857046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.857046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.857046 (E_RNA) where: Base-Base interactions energy: -298.824 where: short stacking energy: -255.509 Base-Backbone interact. energy: -2.786 local terms energy: -517.246734 where: bonds (distance) C4'-P energy: -132.332 bonds (distance) P-C4' energy: -145.574 flat angles C4'-P-C4' energy: -127.408 flat angles P-C4'-P energy: -90.595 tors. eta vs tors. theta energy: -21.337 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: 5 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -722.308739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.308739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.308739 (E_RNA) where: Base-Base interactions energy: -226.882 where: short stacking energy: -216.163 Base-Backbone interact. energy: -2.599 local terms energy: -492.828215 where: bonds (distance) C4'-P energy: -122.157 bonds (distance) P-C4' energy: -135.897 flat angles C4'-P-C4' energy: -145.554 flat angles P-C4'-P energy: -90.597 tors. eta vs tors. theta energy: 1.378 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: 4 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -619.089372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.089372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.089372 (E_RNA) where: Base-Base interactions energy: -221.678 where: short stacking energy: -197.028 Base-Backbone interact. energy: 3.146 local terms energy: -400.557091 where: bonds (distance) C4'-P energy: -124.076 bonds (distance) P-C4' energy: -133.499 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -74.580 tors. eta vs tors. theta energy: -10.779 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: 90 Temperature: 1.350000 Total energy: -610.378040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.378040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.378040 (E_RNA) where: Base-Base interactions energy: -207.691 where: short stacking energy: -203.979 Base-Backbone interact. energy: 5.018 local terms energy: -407.704317 where: bonds (distance) C4'-P energy: -127.909 bonds (distance) P-C4' energy: -164.680 flat angles C4'-P-C4' energy: -88.991 flat angles P-C4'-P energy: -54.423 tors. eta vs tors. theta energy: 28.300 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: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1492.142334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.142334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.142334 (E_RNA) where: Base-Base interactions energy: -763.819 where: short stacking energy: -553.159 Base-Backbone interact. energy: 3.507 local terms energy: -731.830929 where: bonds (distance) C4'-P energy: -150.701 bonds (distance) P-C4' energy: -170.058 flat angles C4'-P-C4' energy: -162.950 flat angles P-C4'-P energy: -106.846 tors. eta vs tors. theta energy: -141.276 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: 1 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -1213.270208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.270208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.270208 (E_RNA) where: Base-Base interactions energy: -519.664 where: short stacking energy: -460.785 Base-Backbone interact. energy: 2.009 local terms energy: -695.614910 where: bonds (distance) C4'-P energy: -151.254 bonds (distance) P-C4' energy: -178.897 flat angles C4'-P-C4' energy: -158.359 flat angles P-C4'-P energy: -107.395 tors. eta vs tors. theta energy: -99.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -1162.180658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.180658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.180658 (E_RNA) where: Base-Base interactions energy: -515.951 where: short stacking energy: -421.717 Base-Backbone interact. energy: -1.379 local terms energy: -644.850681 where: bonds (distance) C4'-P energy: -155.956 bonds (distance) P-C4' energy: -164.567 flat angles C4'-P-C4' energy: -151.096 flat angles P-C4'-P energy: -84.512 tors. eta vs tors. theta energy: -88.719 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: 3 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -961.324114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.324114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.324114 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -339.297 Base-Backbone interact. energy: 2.361 local terms energy: -562.178614 where: bonds (distance) C4'-P energy: -141.163 bonds (distance) P-C4' energy: -138.954 flat angles C4'-P-C4' energy: -144.496 flat angles P-C4'-P energy: -80.128 tors. eta vs tors. theta energy: -57.438 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: 6 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -792.695348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.695348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.695348 (E_RNA) where: Base-Base interactions energy: -336.586 where: short stacking energy: -270.319 Base-Backbone interact. energy: 1.158 local terms energy: -457.267542 where: bonds (distance) C4'-P energy: -130.620 bonds (distance) P-C4' energy: -119.401 flat angles C4'-P-C4' energy: -100.872 flat angles P-C4'-P energy: -86.787 tors. eta vs tors. theta energy: -19.587 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: 5 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -675.934059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.934059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.934059 (E_RNA) where: Base-Base interactions energy: -220.988 where: short stacking energy: -209.429 Base-Backbone interact. energy: 5.975 local terms energy: -460.921866 where: bonds (distance) C4'-P energy: -130.565 bonds (distance) P-C4' energy: -131.968 flat angles C4'-P-C4' energy: -116.601 flat angles P-C4'-P energy: -97.301 tors. eta vs tors. theta energy: 15.514 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: 4 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -648.433119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.433119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.433119 (E_RNA) where: Base-Base interactions energy: -216.522 where: short stacking energy: -201.565 Base-Backbone interact. energy: -0.737 local terms energy: -431.174099 where: bonds (distance) C4'-P energy: -133.131 bonds (distance) P-C4' energy: -126.337 flat angles C4'-P-C4' energy: -107.475 flat angles P-C4'-P energy: -61.442 tors. eta vs tors. theta energy: -2.789 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: 91 Temperature: 1.350000 Total energy: -541.834805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.834805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.834805 (E_RNA) where: Base-Base interactions energy: -167.591 where: short stacking energy: -142.521 Base-Backbone interact. energy: 3.173 local terms energy: -377.416872 where: bonds (distance) C4'-P energy: -130.195 bonds (distance) P-C4' energy: -129.791 flat angles C4'-P-C4' energy: -103.899 flat angles P-C4'-P energy: -53.644 tors. eta vs tors. theta energy: 40.112 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: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1488.665373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.665373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.665373 (E_RNA) where: Base-Base interactions energy: -767.445 where: short stacking energy: -557.970 Base-Backbone interact. energy: 0.678 local terms energy: -721.898091 where: bonds (distance) C4'-P energy: -171.187 bonds (distance) P-C4' energy: -164.835 flat angles C4'-P-C4' energy: -155.232 flat angles P-C4'-P energy: -100.138 tors. eta vs tors. theta energy: -130.506 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: 1 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -1159.302136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.302136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.302136 (E_RNA) where: Base-Base interactions energy: -489.874 where: short stacking energy: -410.066 Base-Backbone interact. energy: -1.233 local terms energy: -668.195544 where: bonds (distance) C4'-P energy: -146.088 bonds (distance) P-C4' energy: -164.269 flat angles C4'-P-C4' energy: -156.484 flat angles P-C4'-P energy: -96.994 tors. eta vs tors. theta energy: -104.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -1163.035820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.035820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.035820 (E_RNA) where: Base-Base interactions energy: -552.433 where: short stacking energy: -424.676 Base-Backbone interact. energy: 4.832 local terms energy: -615.435184 where: bonds (distance) C4'-P energy: -134.565 bonds (distance) P-C4' energy: -156.112 flat angles C4'-P-C4' energy: -136.813 flat angles P-C4'-P energy: -95.651 tors. eta vs tors. theta energy: -92.295 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: 3 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -916.404220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.404220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.404220 (E_RNA) where: Base-Base interactions energy: -383.358 where: short stacking energy: -331.326 Base-Backbone interact. energy: -0.957 local terms energy: -532.089198 where: bonds (distance) C4'-P energy: -137.312 bonds (distance) P-C4' energy: -146.920 flat angles C4'-P-C4' energy: -132.333 flat angles P-C4'-P energy: -81.585 tors. eta vs tors. theta energy: -33.939 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: 6 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -793.835225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.835225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.835225 (E_RNA) where: Base-Base interactions energy: -312.904 where: short stacking energy: -238.239 Base-Backbone interact. energy: 2.661 local terms energy: -483.591773 where: bonds (distance) C4'-P energy: -145.475 bonds (distance) P-C4' energy: -138.009 flat angles C4'-P-C4' energy: -123.814 flat angles P-C4'-P energy: -73.434 tors. eta vs tors. theta energy: -2.860 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: 5 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -689.986794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.986794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.986794 (E_RNA) where: Base-Base interactions energy: -233.173 where: short stacking energy: -210.904 Base-Backbone interact. energy: 4.811 local terms energy: -461.625032 where: bonds (distance) C4'-P energy: -122.671 bonds (distance) P-C4' energy: -145.960 flat angles C4'-P-C4' energy: -133.218 flat angles P-C4'-P energy: -77.013 tors. eta vs tors. theta energy: 17.236 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: 4 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -634.746063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.746063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.746063 (E_RNA) where: Base-Base interactions energy: -194.496 where: short stacking energy: -172.818 Base-Backbone interact. energy: 4.573 local terms energy: -444.823697 where: bonds (distance) C4'-P energy: -137.365 bonds (distance) P-C4' energy: -130.313 flat angles C4'-P-C4' energy: -124.104 flat angles P-C4'-P energy: -75.659 tors. eta vs tors. theta energy: 22.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -575.798913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.798913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.798913 (E_RNA) where: Base-Base interactions energy: -196.217 where: short stacking energy: -155.458 Base-Backbone interact. energy: 3.760 local terms energy: -383.341718 where: bonds (distance) C4'-P energy: -126.406 bonds (distance) P-C4' energy: -155.956 flat angles C4'-P-C4' energy: -90.197 flat angles P-C4'-P energy: -47.807 tors. eta vs tors. theta energy: 37.023 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: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1470.541308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.541308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.541308 (E_RNA) where: Base-Base interactions energy: -739.501 where: short stacking energy: -538.403 Base-Backbone interact. energy: -3.161 local terms energy: -727.879481 where: bonds (distance) C4'-P energy: -163.282 bonds (distance) P-C4' energy: -166.621 flat angles C4'-P-C4' energy: -168.985 flat angles P-C4'-P energy: -88.642 tors. eta vs tors. theta energy: -140.349 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: 93 Temperature: 0.964286 Total energy: -1200.155213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.155213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.155213 (E_RNA) where: Base-Base interactions energy: -551.037 where: short stacking energy: -449.804 Base-Backbone interact. energy: -2.159 local terms energy: -646.959051 where: bonds (distance) C4'-P energy: -145.422 bonds (distance) P-C4' energy: -161.211 flat angles C4'-P-C4' energy: -153.525 flat angles P-C4'-P energy: -87.048 tors. eta vs tors. theta energy: -99.754 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: 1 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -1170.307384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.307384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.307384 (E_RNA) where: Base-Base interactions energy: -507.066 where: short stacking energy: -445.694 Base-Backbone interact. energy: 1.580 local terms energy: -664.820815 where: bonds (distance) C4'-P energy: -166.684 bonds (distance) P-C4' energy: -157.305 flat angles C4'-P-C4' energy: -157.065 flat angles P-C4'-P energy: -100.169 tors. eta vs tors. theta energy: -83.598 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: 3 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -905.671309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.671309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.671309 (E_RNA) where: Base-Base interactions energy: -358.951 where: short stacking energy: -319.633 Base-Backbone interact. energy: 1.871 local terms energy: -548.591810 where: bonds (distance) C4'-P energy: -145.910 bonds (distance) P-C4' energy: -154.529 flat angles C4'-P-C4' energy: -125.567 flat angles P-C4'-P energy: -90.990 tors. eta vs tors. theta energy: -31.597 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: 6 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -773.298667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.298667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.298667 (E_RNA) where: Base-Base interactions energy: -300.005 where: short stacking energy: -242.369 Base-Backbone interact. energy: -1.285 local terms energy: -472.009020 where: bonds (distance) C4'-P energy: -138.266 bonds (distance) P-C4' energy: -141.725 flat angles C4'-P-C4' energy: -132.521 flat angles P-C4'-P energy: -70.211 tors. eta vs tors. theta energy: 10.714 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: 4 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -710.148779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.148779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.148779 (E_RNA) where: Base-Base interactions energy: -233.941 where: short stacking energy: -218.442 Base-Backbone interact. energy: -0.884 local terms energy: -475.323859 where: bonds (distance) C4'-P energy: -138.863 bonds (distance) P-C4' energy: -144.422 flat angles C4'-P-C4' energy: -116.713 flat angles P-C4'-P energy: -62.757 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -605.398623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.398623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.398623 (E_RNA) where: Base-Base interactions energy: -195.693 where: short stacking energy: -173.801 Base-Backbone interact. energy: 11.288 local terms energy: -420.993320 where: bonds (distance) C4'-P energy: -156.894 bonds (distance) P-C4' energy: -140.589 flat angles C4'-P-C4' energy: -102.132 flat angles P-C4'-P energy: -57.786 tors. eta vs tors. theta energy: 36.409 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: 93 Temperature: 1.350000 Total energy: -568.452124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.452124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.452124 (E_RNA) where: Base-Base interactions energy: -196.282 where: short stacking energy: -172.984 Base-Backbone interact. energy: 7.916 local terms energy: -380.086326 where: bonds (distance) C4'-P energy: -118.530 bonds (distance) P-C4' energy: -139.162 flat angles C4'-P-C4' energy: -105.278 flat angles P-C4'-P energy: -53.250 tors. eta vs tors. theta energy: 36.133 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: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1490.034723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.034723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.034723 (E_RNA) where: Base-Base interactions energy: -738.203 where: short stacking energy: -551.936 Base-Backbone interact. energy: -0.482 local terms energy: -751.349322 where: bonds (distance) C4'-P energy: -148.364 bonds (distance) P-C4' energy: -162.727 flat angles C4'-P-C4' energy: -170.585 flat angles P-C4'-P energy: -124.720 tors. eta vs tors. theta energy: -144.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -1259.881170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.881170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.881170 (E_RNA) where: Base-Base interactions energy: -574.804 where: short stacking energy: -476.476 Base-Backbone interact. energy: 0.048 local terms energy: -685.125517 where: bonds (distance) C4'-P energy: -148.148 bonds (distance) P-C4' energy: -153.488 flat angles C4'-P-C4' energy: -163.330 flat angles P-C4'-P energy: -108.481 tors. eta vs tors. theta energy: -111.679 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: 1 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -1090.400492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.400492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.400492 (E_RNA) where: Base-Base interactions energy: -461.954 where: short stacking energy: -373.282 Base-Backbone interact. energy: -1.723 local terms energy: -626.723941 where: bonds (distance) C4'-P energy: -152.767 bonds (distance) P-C4' energy: -163.493 flat angles C4'-P-C4' energy: -153.126 flat angles P-C4'-P energy: -83.097 tors. eta vs tors. theta energy: -74.240 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: 3 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -928.201702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.201702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.201702 (E_RNA) where: Base-Base interactions energy: -357.359 where: short stacking energy: -335.670 Base-Backbone interact. energy: -1.745 local terms energy: -569.097371 where: bonds (distance) C4'-P energy: -157.550 bonds (distance) P-C4' energy: -153.745 flat angles C4'-P-C4' energy: -133.042 flat angles P-C4'-P energy: -96.713 tors. eta vs tors. theta energy: -28.048 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: 6 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -765.644914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.644914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.644914 (E_RNA) where: Base-Base interactions energy: -284.528 where: short stacking energy: -231.644 Base-Backbone interact. energy: -1.427 local terms energy: -479.689436 where: bonds (distance) C4'-P energy: -154.490 bonds (distance) P-C4' energy: -150.184 flat angles C4'-P-C4' energy: -98.921 flat angles P-C4'-P energy: -79.013 tors. eta vs tors. theta energy: 2.919 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: 4 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -695.165376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.165376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.165376 (E_RNA) where: Base-Base interactions energy: -243.314 where: short stacking energy: -222.516 Base-Backbone interact. energy: 1.622 local terms energy: -453.472952 where: bonds (distance) C4'-P energy: -135.567 bonds (distance) P-C4' energy: -150.268 flat angles C4'-P-C4' energy: -126.158 flat angles P-C4'-P energy: -56.405 tors. eta vs tors. theta energy: 14.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -618.771214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.771214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.771214 (E_RNA) where: Base-Base interactions energy: -181.503 where: short stacking energy: -167.665 Base-Backbone interact. energy: 0.222 local terms energy: -437.489389 where: bonds (distance) C4'-P energy: -138.539 bonds (distance) P-C4' energy: -159.664 flat angles C4'-P-C4' energy: -101.634 flat angles P-C4'-P energy: -58.596 tors. eta vs tors. theta energy: 20.944 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: 94 Temperature: 1.350000 Total energy: -555.592445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.592445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.592445 (E_RNA) where: Base-Base interactions energy: -180.303 where: short stacking energy: -163.656 Base-Backbone interact. energy: 1.658 local terms energy: -376.947595 where: bonds (distance) C4'-P energy: -118.189 bonds (distance) P-C4' energy: -127.227 flat angles C4'-P-C4' energy: -80.789 flat angles P-C4'-P energy: -73.149 tors. eta vs tors. theta energy: 22.407 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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1462.028110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.028110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.028110 (E_RNA) where: Base-Base interactions energy: -726.259 where: short stacking energy: -541.463 Base-Backbone interact. energy: -1.173 local terms energy: -734.595821 where: bonds (distance) C4'-P energy: -161.810 bonds (distance) P-C4' energy: -179.640 flat angles C4'-P-C4' energy: -160.764 flat angles P-C4'-P energy: -112.009 tors. eta vs tors. theta energy: -120.373 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: 95 Temperature: 0.964286 Total energy: -1272.326204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.326204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.326204 (E_RNA) where: Base-Base interactions energy: -572.115 where: short stacking energy: -470.486 Base-Backbone interact. energy: -0.123 local terms energy: -700.088270 where: bonds (distance) C4'-P energy: -164.830 bonds (distance) P-C4' energy: -171.135 flat angles C4'-P-C4' energy: -154.487 flat angles P-C4'-P energy: -105.444 tors. eta vs tors. theta energy: -104.193 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: 1 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -1097.257035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.257035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.257035 (E_RNA) where: Base-Base interactions energy: -461.605 where: short stacking energy: -380.018 Base-Backbone interact. energy: -0.144 local terms energy: -635.507526 where: bonds (distance) C4'-P energy: -157.467 bonds (distance) P-C4' energy: -169.163 flat angles C4'-P-C4' energy: -130.711 flat angles P-C4'-P energy: -95.636 tors. eta vs tors. theta energy: -82.530 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: 3 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -848.630423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.630423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.630423 (E_RNA) where: Base-Base interactions energy: -320.299 where: short stacking energy: -312.757 Base-Backbone interact. energy: -1.571 local terms energy: -526.760550 where: bonds (distance) C4'-P energy: -130.734 bonds (distance) P-C4' energy: -151.431 flat angles C4'-P-C4' energy: -132.399 flat angles P-C4'-P energy: -87.646 tors. eta vs tors. theta energy: -24.550 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: 6 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -831.432094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.432094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.432094 (E_RNA) where: Base-Base interactions energy: -321.992 where: short stacking energy: -291.252 Base-Backbone interact. energy: -3.753 local terms energy: -505.686755 where: bonds (distance) C4'-P energy: -143.935 bonds (distance) P-C4' energy: -138.830 flat angles C4'-P-C4' energy: -120.981 flat angles P-C4'-P energy: -90.995 tors. eta vs tors. theta energy: -10.944 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: 4 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -672.859038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.859038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.859038 (E_RNA) where: Base-Base interactions energy: -223.676 where: short stacking energy: -199.096 Base-Backbone interact. energy: -4.367 local terms energy: -444.815724 where: bonds (distance) C4'-P energy: -128.164 bonds (distance) P-C4' energy: -133.478 flat angles C4'-P-C4' energy: -124.432 flat angles P-C4'-P energy: -68.296 tors. eta vs tors. theta energy: 9.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -620.695394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.695394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.695394 (E_RNA) where: Base-Base interactions energy: -192.409 where: short stacking energy: -179.710 Base-Backbone interact. energy: 0.001 local terms energy: -428.286898 where: bonds (distance) C4'-P energy: -125.189 bonds (distance) P-C4' energy: -154.193 flat angles C4'-P-C4' energy: -95.624 flat angles P-C4'-P energy: -65.050 tors. eta vs tors. theta energy: 11.769 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: 95 Temperature: 1.350000 Total energy: -568.921237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.921237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.921237 (E_RNA) where: Base-Base interactions energy: -182.868 where: short stacking energy: -157.455 Base-Backbone interact. energy: 3.467 local terms energy: -389.519751 where: bonds (distance) C4'-P energy: -120.984 bonds (distance) P-C4' energy: -140.977 flat angles C4'-P-C4' energy: -113.193 flat angles P-C4'-P energy: -53.356 tors. eta vs tors. theta energy: 38.990 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: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1478.536037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.536037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.536037 (E_RNA) where: Base-Base interactions energy: -726.369 where: short stacking energy: -521.957 Base-Backbone interact. energy: -3.296 local terms energy: -748.871462 where: bonds (distance) C4'-P energy: -154.875 bonds (distance) P-C4' energy: -166.795 flat angles C4'-P-C4' energy: -171.427 flat angles P-C4'-P energy: -109.926 tors. eta vs tors. theta energy: -145.849 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: 96 Temperature: 0.964286 Total energy: -1262.032683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.032683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.032683 (E_RNA) where: Base-Base interactions energy: -587.688 where: short stacking energy: -503.756 Base-Backbone interact. energy: -1.166 local terms energy: -673.178763 where: bonds (distance) C4'-P energy: -161.357 bonds (distance) P-C4' energy: -155.348 flat angles C4'-P-C4' energy: -158.726 flat angles P-C4'-P energy: -83.421 tors. eta vs tors. theta energy: -114.326 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: 1 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -1031.016258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.016258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.016258 (E_RNA) where: Base-Base interactions energy: -440.864 where: short stacking energy: -362.889 Base-Backbone interact. energy: 2.793 local terms energy: -592.945173 where: bonds (distance) C4'-P energy: -163.117 bonds (distance) P-C4' energy: -155.592 flat angles C4'-P-C4' energy: -146.295 flat angles P-C4'-P energy: -64.340 tors. eta vs tors. theta energy: -63.602 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: 3 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -897.971289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.971289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.971289 (E_RNA) where: Base-Base interactions energy: -337.877 where: short stacking energy: -312.995 Base-Backbone interact. energy: 5.837 local terms energy: -565.932052 where: bonds (distance) C4'-P energy: -149.530 bonds (distance) P-C4' energy: -150.712 flat angles C4'-P-C4' energy: -146.432 flat angles P-C4'-P energy: -88.031 tors. eta vs tors. theta energy: -31.227 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: 6 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -810.904705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.904705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.904705 (E_RNA) where: Base-Base interactions energy: -307.492 where: short stacking energy: -271.871 Base-Backbone interact. energy: -1.418 local terms energy: -501.994805 where: bonds (distance) C4'-P energy: -134.113 bonds (distance) P-C4' energy: -143.923 flat angles C4'-P-C4' energy: -122.790 flat angles P-C4'-P energy: -69.101 tors. eta vs tors. theta energy: -32.067 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: 4 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -699.882672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.882672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.882672 (E_RNA) where: Base-Base interactions energy: -238.111 where: short stacking energy: -206.255 Base-Backbone interact. energy: -0.435 local terms energy: -461.336702 where: bonds (distance) C4'-P energy: -123.245 bonds (distance) P-C4' energy: -157.482 flat angles C4'-P-C4' energy: -120.773 flat angles P-C4'-P energy: -61.961 tors. eta vs tors. theta energy: 2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -628.026797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.026797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.026797 (E_RNA) where: Base-Base interactions energy: -225.497 where: short stacking energy: -204.875 Base-Backbone interact. energy: 0.769 local terms energy: -403.298697 where: bonds (distance) C4'-P energy: -140.105 bonds (distance) P-C4' energy: -132.935 flat angles C4'-P-C4' energy: -102.137 flat angles P-C4'-P energy: -61.777 tors. eta vs tors. theta energy: 33.656 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: 96 Temperature: 1.350000 Total energy: -544.501391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.501391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.501391 (E_RNA) where: Base-Base interactions energy: -148.597 where: short stacking energy: -126.063 Base-Backbone interact. energy: -0.423 local terms energy: -395.481215 where: bonds (distance) C4'-P energy: -109.809 bonds (distance) P-C4' energy: -149.529 flat angles C4'-P-C4' energy: -110.366 flat angles P-C4'-P energy: -71.602 tors. eta vs tors. theta energy: 45.825 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: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1497.480039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.480039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.480039 (E_RNA) where: Base-Base interactions energy: -753.271 where: short stacking energy: -572.226 Base-Backbone interact. energy: -3.599 local terms energy: -740.610095 where: bonds (distance) C4'-P energy: -164.060 bonds (distance) P-C4' energy: -164.878 flat angles C4'-P-C4' energy: -169.302 flat angles P-C4'-P energy: -100.488 tors. eta vs tors. theta energy: -141.882 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: 97 Temperature: 0.964286 Total energy: -1274.925006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.925006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.925006 (E_RNA) where: Base-Base interactions energy: -561.249 where: short stacking energy: -475.654 Base-Backbone interact. energy: -1.532 local terms energy: -712.144062 where: bonds (distance) C4'-P energy: -147.943 bonds (distance) P-C4' energy: -168.652 flat angles C4'-P-C4' energy: -169.654 flat angles P-C4'-P energy: -105.379 tors. eta vs tors. theta energy: -120.516 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: 1 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -1088.804743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.804743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.804743 (E_RNA) where: Base-Base interactions energy: -461.769 where: short stacking energy: -382.045 Base-Backbone interact. energy: -3.633 local terms energy: -623.402067 where: bonds (distance) C4'-P energy: -154.400 bonds (distance) P-C4' energy: -154.092 flat angles C4'-P-C4' energy: -141.773 flat angles P-C4'-P energy: -90.737 tors. eta vs tors. theta energy: -82.400 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: 6 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -874.773024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.773024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.773024 (E_RNA) where: Base-Base interactions energy: -326.415 where: short stacking energy: -291.766 Base-Backbone interact. energy: -0.621 local terms energy: -547.737331 where: bonds (distance) C4'-P energy: -137.958 bonds (distance) P-C4' energy: -160.892 flat angles C4'-P-C4' energy: -150.628 flat angles P-C4'-P energy: -75.197 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -860.901968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.901968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.901968 (E_RNA) where: Base-Base interactions energy: -341.804 where: short stacking energy: -283.140 Base-Backbone interact. energy: -2.285 local terms energy: -516.812983 where: bonds (distance) C4'-P energy: -149.660 bonds (distance) P-C4' energy: -140.193 flat angles C4'-P-C4' energy: -144.272 flat angles P-C4'-P energy: -63.034 tors. eta vs tors. theta energy: -19.654 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: 4 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -742.174685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.174685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.174685 (E_RNA) where: Base-Base interactions energy: -270.756 where: short stacking energy: -222.266 Base-Backbone interact. energy: -1.193 local terms energy: -470.225949 where: bonds (distance) C4'-P energy: -136.355 bonds (distance) P-C4' energy: -156.059 flat angles C4'-P-C4' energy: -113.214 flat angles P-C4'-P energy: -63.047 tors. eta vs tors. theta energy: -1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -602.635782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.635782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.635782 (E_RNA) where: Base-Base interactions energy: -201.571 where: short stacking energy: -185.085 Base-Backbone interact. energy: -2.722 local terms energy: -398.342455 where: bonds (distance) C4'-P energy: -140.246 bonds (distance) P-C4' energy: -133.638 flat angles C4'-P-C4' energy: -95.695 flat angles P-C4'-P energy: -54.290 tors. eta vs tors. theta energy: 25.527 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: 97 Temperature: 1.350000 Total energy: -525.122418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.122418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.122418 (E_RNA) where: Base-Base interactions energy: -167.187 where: short stacking energy: -151.294 Base-Backbone interact. energy: -0.687 local terms energy: -357.248320 where: bonds (distance) C4'-P energy: -121.169 bonds (distance) P-C4' energy: -135.776 flat angles C4'-P-C4' energy: -105.974 flat angles P-C4'-P energy: -48.243 tors. eta vs tors. theta energy: 53.915 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: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1504.148008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.148008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.148008 (E_RNA) where: Base-Base interactions energy: -773.344 where: short stacking energy: -576.887 Base-Backbone interact. energy: -5.002 local terms energy: -725.802370 where: bonds (distance) C4'-P energy: -146.319 bonds (distance) P-C4' energy: -168.088 flat angles C4'-P-C4' energy: -174.563 flat angles P-C4'-P energy: -92.138 tors. eta vs tors. theta energy: -144.695 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: 98 Temperature: 0.964286 Total energy: -1298.793157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.793157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.793157 (E_RNA) where: Base-Base interactions energy: -600.685 where: short stacking energy: -497.204 Base-Backbone interact. energy: -1.367 local terms energy: -696.740950 where: bonds (distance) C4'-P energy: -155.205 bonds (distance) P-C4' energy: -149.035 flat angles C4'-P-C4' energy: -165.064 flat angles P-C4'-P energy: -104.008 tors. eta vs tors. theta energy: -123.429 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: 1 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -1111.249784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.249784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.249784 (E_RNA) where: Base-Base interactions energy: -497.511 where: short stacking energy: -416.629 Base-Backbone interact. energy: 3.056 local terms energy: -616.794768 where: bonds (distance) C4'-P energy: -147.765 bonds (distance) P-C4' energy: -154.831 flat angles C4'-P-C4' energy: -141.467 flat angles P-C4'-P energy: -93.103 tors. eta vs tors. theta energy: -79.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -895.893875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.893875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.893875 (E_RNA) where: Base-Base interactions energy: -333.858 where: short stacking energy: -293.239 Base-Backbone interact. energy: -2.054 local terms energy: -559.981881 where: bonds (distance) C4'-P energy: -147.438 bonds (distance) P-C4' energy: -151.373 flat angles C4'-P-C4' energy: -154.447 flat angles P-C4'-P energy: -92.299 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -779.626192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.626192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.626192 (E_RNA) where: Base-Base interactions energy: -282.388 where: short stacking energy: -236.091 Base-Backbone interact. energy: -0.089 local terms energy: -497.149357 where: bonds (distance) C4'-P energy: -134.686 bonds (distance) P-C4' energy: -159.621 flat angles C4'-P-C4' energy: -127.120 flat angles P-C4'-P energy: -77.483 tors. eta vs tors. theta energy: 1.760 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: 3 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -740.045667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.045667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.045667 (E_RNA) where: Base-Base interactions energy: -252.662 where: short stacking energy: -236.199 Base-Backbone interact. energy: 1.771 local terms energy: -489.154623 where: bonds (distance) C4'-P energy: -125.159 bonds (distance) P-C4' energy: -149.317 flat angles C4'-P-C4' energy: -125.362 flat angles P-C4'-P energy: -68.060 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -611.744296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.744296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.744296 (E_RNA) where: Base-Base interactions energy: -182.047 where: short stacking energy: -161.156 Base-Backbone interact. energy: -2.173 local terms energy: -427.523677 where: bonds (distance) C4'-P energy: -128.574 bonds (distance) P-C4' energy: -126.708 flat angles C4'-P-C4' energy: -121.115 flat angles P-C4'-P energy: -73.248 tors. eta vs tors. theta energy: 22.121 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: 98 Temperature: 1.350000 Total energy: -537.910470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.910470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.910470 (E_RNA) where: Base-Base interactions energy: -178.460 where: short stacking energy: -151.380 Base-Backbone interact. energy: 4.892 local terms energy: -364.343038 where: bonds (distance) C4'-P energy: -103.277 bonds (distance) P-C4' energy: -142.404 flat angles C4'-P-C4' energy: -113.204 flat angles P-C4'-P energy: -67.841 tors. eta vs tors. theta energy: 62.382 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: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1538.297925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.297925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.297925 (E_RNA) where: Base-Base interactions energy: -816.566 where: short stacking energy: -596.210 Base-Backbone interact. energy: -0.445 local terms energy: -721.287085 where: bonds (distance) C4'-P energy: -157.282 bonds (distance) P-C4' energy: -156.297 flat angles C4'-P-C4' energy: -174.870 flat angles P-C4'-P energy: -87.474 tors. eta vs tors. theta energy: -145.363 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: 99 Temperature: 0.964286 Total energy: -1224.929809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.929809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.929809 (E_RNA) where: Base-Base interactions energy: -543.697 where: short stacking energy: -445.904 Base-Backbone interact. energy: 0.555 local terms energy: -681.787689 where: bonds (distance) C4'-P energy: -160.015 bonds (distance) P-C4' energy: -157.987 flat angles C4'-P-C4' energy: -157.726 flat angles P-C4'-P energy: -95.096 tors. eta vs tors. theta energy: -110.963 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: 1 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -1052.906098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.906098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.906098 (E_RNA) where: Base-Base interactions energy: -457.989 where: short stacking energy: -392.854 Base-Backbone interact. energy: 2.513 local terms energy: -597.430213 where: bonds (distance) C4'-P energy: -146.658 bonds (distance) P-C4' energy: -156.338 flat angles C4'-P-C4' energy: -137.566 flat angles P-C4'-P energy: -95.414 tors. eta vs tors. theta energy: -61.454 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: 6 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -933.307920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.307920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.307920 (E_RNA) where: Base-Base interactions energy: -382.928 where: short stacking energy: -287.628 Base-Backbone interact. energy: 2.759 local terms energy: -553.139513 where: bonds (distance) C4'-P energy: -152.403 bonds (distance) P-C4' energy: -157.852 flat angles C4'-P-C4' energy: -146.565 flat angles P-C4'-P energy: -75.305 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -858.288634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.288634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.288634 (E_RNA) where: Base-Base interactions energy: -321.446 where: short stacking energy: -284.800 Base-Backbone interact. energy: 4.086 local terms energy: -540.928316 where: bonds (distance) C4'-P energy: -146.230 bonds (distance) P-C4' energy: -148.760 flat angles C4'-P-C4' energy: -150.755 flat angles P-C4'-P energy: -65.421 tors. eta vs tors. theta energy: -29.763 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: 3 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -692.357823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.357823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.357823 (E_RNA) where: Base-Base interactions energy: -250.522 where: short stacking energy: -227.475 Base-Backbone interact. energy: 3.453 local terms energy: -445.288654 where: bonds (distance) C4'-P energy: -128.519 bonds (distance) P-C4' energy: -152.590 flat angles C4'-P-C4' energy: -106.818 flat angles P-C4'-P energy: -65.051 tors. eta vs tors. theta energy: 7.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -602.713620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.713620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.713620 (E_RNA) where: Base-Base interactions energy: -200.386 where: short stacking energy: -157.445 Base-Backbone interact. energy: 4.580 local terms energy: -406.907447 where: bonds (distance) C4'-P energy: -124.351 bonds (distance) P-C4' energy: -133.021 flat angles C4'-P-C4' energy: -120.181 flat angles P-C4'-P energy: -52.643 tors. eta vs tors. theta energy: 23.289 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: 99 Temperature: 1.350000 Total energy: -541.253025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.253025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.253025 (E_RNA) where: Base-Base interactions energy: -169.888 where: short stacking energy: -131.941 Base-Backbone interact. energy: -1.407 local terms energy: -369.958071 where: bonds (distance) C4'-P energy: -128.198 bonds (distance) P-C4' energy: -130.605 flat angles C4'-P-C4' energy: -119.737 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: 38.371 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: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1590.216380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.216380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.216380 (E_RNA) where: Base-Base interactions energy: -840.819 where: short stacking energy: -585.721 Base-Backbone interact. energy: -1.343 local terms energy: -748.053711 where: bonds (distance) C4'-P energy: -154.097 bonds (distance) P-C4' energy: -163.834 flat angles C4'-P-C4' energy: -160.476 flat angles P-C4'-P energy: -110.918 tors. eta vs tors. theta energy: -158.729 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: 100 Temperature: 0.964286 Total energy: -1225.161351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.161351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.161351 (E_RNA) where: Base-Base interactions energy: -532.108 where: short stacking energy: -452.982 Base-Backbone interact. energy: -0.444 local terms energy: -692.609373 where: bonds (distance) C4'-P energy: -168.146 bonds (distance) P-C4' energy: -144.230 flat angles C4'-P-C4' energy: -175.821 flat angles P-C4'-P energy: -105.219 tors. eta vs tors. theta energy: -99.194 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: 1 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -1082.881289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.881289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.881289 (E_RNA) where: Base-Base interactions energy: -466.500 where: short stacking energy: -404.747 Base-Backbone interact. energy: -1.145 local terms energy: -615.236398 where: bonds (distance) C4'-P energy: -157.801 bonds (distance) P-C4' energy: -148.735 flat angles C4'-P-C4' energy: -145.328 flat angles P-C4'-P energy: -88.132 tors. eta vs tors. theta energy: -75.240 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: 6 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -970.316001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.316001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.316001 (E_RNA) where: Base-Base interactions energy: -428.019 where: short stacking energy: -312.498 Base-Backbone interact. energy: 1.570 local terms energy: -543.866579 where: bonds (distance) C4'-P energy: -154.892 bonds (distance) P-C4' energy: -144.083 flat angles C4'-P-C4' energy: -121.277 flat angles P-C4'-P energy: -86.959 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -812.780871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.780871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.780871 (E_RNA) where: Base-Base interactions energy: -281.460 where: short stacking energy: -235.557 Base-Backbone interact. energy: 4.477 local terms energy: -535.797726 where: bonds (distance) C4'-P energy: -132.375 bonds (distance) P-C4' energy: -159.935 flat angles C4'-P-C4' energy: -122.996 flat angles P-C4'-P energy: -91.953 tors. eta vs tors. theta energy: -28.540 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: 3 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -653.789095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.789095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.789095 (E_RNA) where: Base-Base interactions energy: -227.628 where: short stacking energy: -206.733 Base-Backbone interact. energy: -1.823 local terms energy: -424.338219 where: bonds (distance) C4'-P energy: -114.601 bonds (distance) P-C4' energy: -154.977 flat angles C4'-P-C4' energy: -102.672 flat angles P-C4'-P energy: -73.219 tors. eta vs tors. theta energy: 21.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -664.124425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.124425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.124425 (E_RNA) where: Base-Base interactions energy: -221.585 where: short stacking energy: -207.748 Base-Backbone interact. energy: 1.994 local terms energy: -444.532819 where: bonds (distance) C4'-P energy: -134.353 bonds (distance) P-C4' energy: -122.545 flat angles C4'-P-C4' energy: -119.595 flat angles P-C4'-P energy: -70.293 tors. eta vs tors. theta energy: 2.253 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: 100 Temperature: 1.350000 Total energy: -547.328395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.328395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.328395 (E_RNA) where: Base-Base interactions energy: -174.744 where: short stacking energy: -153.285 Base-Backbone interact. energy: -0.722 local terms energy: -371.862358 where: bonds (distance) C4'-P energy: -130.925 bonds (distance) P-C4' energy: -139.091 flat angles C4'-P-C4' energy: -89.547 flat angles P-C4'-P energy: -61.279 tors. eta vs tors. theta energy: 48.980 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: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1601.553334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.553334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.553334 (E_RNA) where: Base-Base interactions energy: -824.869 where: short stacking energy: -573.366 Base-Backbone interact. energy: -3.736 local terms energy: -772.949260 where: bonds (distance) C4'-P energy: -156.643 bonds (distance) P-C4' energy: -169.274 flat angles C4'-P-C4' energy: -174.936 flat angles P-C4'-P energy: -110.469 tors. eta vs tors. theta energy: -161.628 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: 101 Temperature: 0.964286 Total energy: -1154.223542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.223542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.223542 (E_RNA) where: Base-Base interactions energy: -535.658 where: short stacking energy: -392.855 Base-Backbone interact. energy: -1.990 local terms energy: -616.576335 where: bonds (distance) C4'-P energy: -151.440 bonds (distance) P-C4' energy: -141.742 flat angles C4'-P-C4' energy: -161.479 flat angles P-C4'-P energy: -96.690 tors. eta vs tors. theta energy: -65.226 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: 1 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -1054.156255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.156255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.156255 (E_RNA) where: Base-Base interactions energy: -447.899 where: short stacking energy: -386.945 Base-Backbone interact. energy: 0.048 local terms energy: -606.306001 where: bonds (distance) C4'-P energy: -154.008 bonds (distance) P-C4' energy: -150.747 flat angles C4'-P-C4' energy: -145.638 flat angles P-C4'-P energy: -86.829 tors. eta vs tors. theta energy: -69.084 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: 6 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -970.797593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.797593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.797593 (E_RNA) where: Base-Base interactions energy: -401.191 where: short stacking energy: -278.790 Base-Backbone interact. energy: 4.190 local terms energy: -573.796428 where: bonds (distance) C4'-P energy: -142.424 bonds (distance) P-C4' energy: -161.543 flat angles C4'-P-C4' energy: -138.840 flat angles P-C4'-P energy: -108.681 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -800.257234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.257234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.257234 (E_RNA) where: Base-Base interactions energy: -287.360 where: short stacking energy: -244.074 Base-Backbone interact. energy: -2.009 local terms energy: -510.888137 where: bonds (distance) C4'-P energy: -140.355 bonds (distance) P-C4' energy: -148.324 flat angles C4'-P-C4' energy: -128.968 flat angles P-C4'-P energy: -71.279 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -701.811714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.811714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.811714 (E_RNA) where: Base-Base interactions energy: -247.067 where: short stacking energy: -207.025 Base-Backbone interact. energy: 2.113 local terms energy: -456.858259 where: bonds (distance) C4'-P energy: -150.208 bonds (distance) P-C4' energy: -133.102 flat angles C4'-P-C4' energy: -112.833 flat angles P-C4'-P energy: -78.121 tors. eta vs tors. theta energy: 17.406 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: 3 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -652.263576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.263576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.263576 (E_RNA) where: Base-Base interactions energy: -207.889 where: short stacking energy: -170.866 Base-Backbone interact. energy: -2.394 local terms energy: -441.980493 where: bonds (distance) C4'-P energy: -117.667 bonds (distance) P-C4' energy: -137.247 flat angles C4'-P-C4' energy: -121.323 flat angles P-C4'-P energy: -78.268 tors. eta vs tors. theta energy: 12.525 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: 101 Temperature: 1.350000 Total energy: -544.318153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.318153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.318153 (E_RNA) where: Base-Base interactions energy: -160.185 where: short stacking energy: -150.396 Base-Backbone interact. energy: 2.042 local terms energy: -386.174617 where: bonds (distance) C4'-P energy: -125.302 bonds (distance) P-C4' energy: -133.345 flat angles C4'-P-C4' energy: -110.542 flat angles P-C4'-P energy: -53.014 tors. eta vs tors. theta energy: 36.028 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: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1597.932827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.932827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.932827 (E_RNA) where: Base-Base interactions energy: -827.678 where: short stacking energy: -599.179 Base-Backbone interact. energy: 0.655 local terms energy: -770.909995 where: bonds (distance) C4'-P energy: -154.645 bonds (distance) P-C4' energy: -166.605 flat angles C4'-P-C4' energy: -186.163 flat angles P-C4'-P energy: -100.473 tors. eta vs tors. theta energy: -163.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -1182.108725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.108725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.108725 (E_RNA) where: Base-Base interactions energy: -550.128 where: short stacking energy: -434.345 Base-Backbone interact. energy: -1.011 local terms energy: -630.969770 where: bonds (distance) C4'-P energy: -150.447 bonds (distance) P-C4' energy: -155.531 flat angles C4'-P-C4' energy: -156.421 flat angles P-C4'-P energy: -90.727 tors. eta vs tors. theta energy: -77.844 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: 1 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -1149.298678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.298678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.298678 (E_RNA) where: Base-Base interactions energy: -480.237 where: short stacking energy: -435.293 Base-Backbone interact. energy: -6.598 local terms energy: -662.463679 where: bonds (distance) C4'-P energy: -152.627 bonds (distance) P-C4' energy: -154.468 flat angles C4'-P-C4' energy: -155.241 flat angles P-C4'-P energy: -110.186 tors. eta vs tors. theta energy: -89.942 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: 6 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -956.045700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.045700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.045700 (E_RNA) where: Base-Base interactions energy: -426.210 where: short stacking energy: -308.143 Base-Backbone interact. energy: 4.836 local terms energy: -534.671822 where: bonds (distance) C4'-P energy: -150.006 bonds (distance) P-C4' energy: -135.223 flat angles C4'-P-C4' energy: -154.353 flat angles P-C4'-P energy: -79.988 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -789.559188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.559188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.559188 (E_RNA) where: Base-Base interactions energy: -295.647 where: short stacking energy: -261.465 Base-Backbone interact. energy: 0.212 local terms energy: -494.124329 where: bonds (distance) C4'-P energy: -133.029 bonds (distance) P-C4' energy: -157.947 flat angles C4'-P-C4' energy: -129.620 flat angles P-C4'-P energy: -72.311 tors. eta vs tors. theta energy: -1.216 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: 5 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -650.068517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.068517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.068517 (E_RNA) where: Base-Base interactions energy: -204.394 where: short stacking energy: -176.330 Base-Backbone interact. energy: 1.915 local terms energy: -447.589345 where: bonds (distance) C4'-P energy: -131.731 bonds (distance) P-C4' energy: -148.014 flat angles C4'-P-C4' energy: -125.825 flat angles P-C4'-P energy: -61.111 tors. eta vs tors. theta energy: 19.090 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: 3 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -678.880730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.880730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.880730 (E_RNA) where: Base-Base interactions energy: -233.957 where: short stacking energy: -195.352 Base-Backbone interact. energy: 4.070 local terms energy: -448.993885 where: bonds (distance) C4'-P energy: -133.407 bonds (distance) P-C4' energy: -146.345 flat angles C4'-P-C4' energy: -116.896 flat angles P-C4'-P energy: -60.774 tors. eta vs tors. theta energy: 8.428 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: 102 Temperature: 1.350000 Total energy: -594.948349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.948349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.948349 (E_RNA) where: Base-Base interactions energy: -179.246 where: short stacking energy: -167.966 Base-Backbone interact. energy: -2.966 local terms energy: -412.735905 where: bonds (distance) C4'-P energy: -135.909 bonds (distance) P-C4' energy: -139.945 flat angles C4'-P-C4' energy: -110.637 flat angles P-C4'-P energy: -50.525 tors. eta vs tors. theta energy: 24.280 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: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1566.588693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.588693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.588693 (E_RNA) where: Base-Base interactions energy: -803.598 where: short stacking energy: -564.227 Base-Backbone interact. energy: -1.480 local terms energy: -761.511319 where: bonds (distance) C4'-P energy: -154.544 bonds (distance) P-C4' energy: -153.313 flat angles C4'-P-C4' energy: -161.739 flat angles P-C4'-P energy: -128.136 tors. eta vs tors. theta energy: -163.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -1159.559937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.559937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.559937 (E_RNA) where: Base-Base interactions energy: -532.772 where: short stacking energy: -427.944 Base-Backbone interact. energy: -2.314 local terms energy: -624.474312 where: bonds (distance) C4'-P energy: -171.070 bonds (distance) P-C4' energy: -169.233 flat angles C4'-P-C4' energy: -145.753 flat angles P-C4'-P energy: -88.666 tors. eta vs tors. theta energy: -49.752 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: 1 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -1072.882823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.882823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.882823 (E_RNA) where: Base-Base interactions energy: -452.370 where: short stacking energy: -398.206 Base-Backbone interact. energy: -1.409 local terms energy: -619.103255 where: bonds (distance) C4'-P energy: -157.855 bonds (distance) P-C4' energy: -147.000 flat angles C4'-P-C4' energy: -155.105 flat angles P-C4'-P energy: -82.009 tors. eta vs tors. theta energy: -77.134 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: 6 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -928.605231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.605231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.605231 (E_RNA) where: Base-Base interactions energy: -386.513 where: short stacking energy: -288.483 Base-Backbone interact. energy: 1.254 local terms energy: -543.346413 where: bonds (distance) C4'-P energy: -147.381 bonds (distance) P-C4' energy: -147.034 flat angles C4'-P-C4' energy: -137.794 flat angles P-C4'-P energy: -72.750 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -797.769773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.769773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.769773 (E_RNA) where: Base-Base interactions energy: -316.389 where: short stacking energy: -282.274 Base-Backbone interact. energy: -0.669 local terms energy: -480.712294 where: bonds (distance) C4'-P energy: -142.661 bonds (distance) P-C4' energy: -125.739 flat angles C4'-P-C4' energy: -109.153 flat angles P-C4'-P energy: -74.738 tors. eta vs tors. theta energy: -28.421 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: 3 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -668.599568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.599568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.599568 (E_RNA) where: Base-Base interactions energy: -224.913 where: short stacking energy: -204.851 Base-Backbone interact. energy: 2.124 local terms energy: -445.810347 where: bonds (distance) C4'-P energy: -149.197 bonds (distance) P-C4' energy: -128.719 flat angles C4'-P-C4' energy: -107.234 flat angles P-C4'-P energy: -79.576 tors. eta vs tors. theta energy: 18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -644.933429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.933429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.933429 (E_RNA) where: Base-Base interactions energy: -197.856 where: short stacking energy: -181.379 Base-Backbone interact. energy: -0.336 local terms energy: -446.741193 where: bonds (distance) C4'-P energy: -109.222 bonds (distance) P-C4' energy: -146.377 flat angles C4'-P-C4' energy: -131.689 flat angles P-C4'-P energy: -78.037 tors. eta vs tors. theta energy: 18.583 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: 103 Temperature: 1.350000 Total energy: -575.105302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.105302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.105302 (E_RNA) where: Base-Base interactions energy: -195.192 where: short stacking energy: -178.589 Base-Backbone interact. energy: -1.151 local terms energy: -378.762737 where: bonds (distance) C4'-P energy: -115.881 bonds (distance) P-C4' energy: -127.228 flat angles C4'-P-C4' energy: -116.643 flat angles P-C4'-P energy: -47.829 tors. eta vs tors. theta energy: 28.819 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: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1566.408548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.408548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.408548 (E_RNA) where: Base-Base interactions energy: -821.259 where: short stacking energy: -581.780 Base-Backbone interact. energy: -3.163 local terms energy: -741.986907 where: bonds (distance) C4'-P energy: -158.688 bonds (distance) P-C4' energy: -153.896 flat angles C4'-P-C4' energy: -176.247 flat angles P-C4'-P energy: -106.253 tors. eta vs tors. theta energy: -146.903 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: 104 Temperature: 0.964286 Total energy: -1148.618036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.618036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.618036 (E_RNA) where: Base-Base interactions energy: -503.208 where: short stacking energy: -392.506 Base-Backbone interact. energy: 0.542 local terms energy: -645.952763 where: bonds (distance) C4'-P energy: -152.468 bonds (distance) P-C4' energy: -167.770 flat angles C4'-P-C4' energy: -152.597 flat angles P-C4'-P energy: -90.828 tors. eta vs tors. theta energy: -82.289 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: 1 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -1072.730440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.730440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.730440 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -391.418 Base-Backbone interact. energy: -0.919 local terms energy: -643.439147 where: bonds (distance) C4'-P energy: -155.407 bonds (distance) P-C4' energy: -174.822 flat angles C4'-P-C4' energy: -154.705 flat angles P-C4'-P energy: -90.493 tors. eta vs tors. theta energy: -68.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -1038.639668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.639668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.639668 (E_RNA) where: Base-Base interactions energy: -478.410 where: short stacking energy: -315.424 Base-Backbone interact. energy: 2.540 local terms energy: -562.769064 where: bonds (distance) C4'-P energy: -144.132 bonds (distance) P-C4' energy: -139.658 flat angles C4'-P-C4' energy: -164.293 flat angles P-C4'-P energy: -83.812 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -857.338441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.338441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.338441 (E_RNA) where: Base-Base interactions energy: -308.355 where: short stacking energy: -276.523 Base-Backbone interact. energy: 0.997 local terms energy: -549.980357 where: bonds (distance) C4'-P energy: -140.239 bonds (distance) P-C4' energy: -149.616 flat angles C4'-P-C4' energy: -139.951 flat angles P-C4'-P energy: -83.523 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -679.313551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.313551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.313551 (E_RNA) where: Base-Base interactions energy: -215.472 where: short stacking energy: -194.698 Base-Backbone interact. energy: 0.110 local terms energy: -463.951141 where: bonds (distance) C4'-P energy: -125.460 bonds (distance) P-C4' energy: -134.785 flat angles C4'-P-C4' energy: -140.458 flat angles P-C4'-P energy: -75.160 tors. eta vs tors. theta energy: 11.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -619.291815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.291815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.291815 (E_RNA) where: Base-Base interactions energy: -201.585 where: short stacking energy: -170.894 Base-Backbone interact. energy: 3.667 local terms energy: -421.374205 where: bonds (distance) C4'-P energy: -129.690 bonds (distance) P-C4' energy: -135.785 flat angles C4'-P-C4' energy: -119.002 flat angles P-C4'-P energy: -57.892 tors. eta vs tors. theta energy: 20.995 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: 104 Temperature: 1.350000 Total energy: -562.478388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.478388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.478388 (E_RNA) where: Base-Base interactions energy: -181.826 where: short stacking energy: -162.662 Base-Backbone interact. energy: -1.206 local terms energy: -379.445809 where: bonds (distance) C4'-P energy: -136.269 bonds (distance) P-C4' energy: -129.437 flat angles C4'-P-C4' energy: -109.827 flat angles P-C4'-P energy: -46.927 tors. eta vs tors. theta energy: 43.013 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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1545.573579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.573579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.573579 (E_RNA) where: Base-Base interactions energy: -783.626 where: short stacking energy: -553.319 Base-Backbone interact. energy: -1.972 local terms energy: -759.975773 where: bonds (distance) C4'-P energy: -153.299 bonds (distance) P-C4' energy: -178.944 flat angles C4'-P-C4' energy: -169.725 flat angles P-C4'-P energy: -104.409 tors. eta vs tors. theta energy: -153.600 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: 105 Temperature: 0.964286 Total energy: -1204.633220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.633220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.633220 (E_RNA) where: Base-Base interactions energy: -548.741 where: short stacking energy: -458.667 Base-Backbone interact. energy: -1.421 local terms energy: -654.470469 where: bonds (distance) C4'-P energy: -140.110 bonds (distance) P-C4' energy: -161.117 flat angles C4'-P-C4' energy: -168.189 flat angles P-C4'-P energy: -98.089 tors. eta vs tors. theta energy: -86.966 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: 1 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -1025.672301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.672301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.672301 (E_RNA) where: Base-Base interactions energy: -428.208 where: short stacking energy: -367.737 Base-Backbone interact. energy: -2.024 local terms energy: -595.440322 where: bonds (distance) C4'-P energy: -143.440 bonds (distance) P-C4' energy: -155.225 flat angles C4'-P-C4' energy: -136.572 flat angles P-C4'-P energy: -93.279 tors. eta vs tors. theta energy: -66.925 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: 6 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -1018.422897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.422897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.422897 (E_RNA) where: Base-Base interactions energy: -455.615 where: short stacking energy: -321.974 Base-Backbone interact. energy: -3.361 local terms energy: -559.447008 where: bonds (distance) C4'-P energy: -143.650 bonds (distance) P-C4' energy: -162.669 flat angles C4'-P-C4' energy: -137.797 flat angles P-C4'-P energy: -66.080 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -820.817861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.817861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.817861 (E_RNA) where: Base-Base interactions energy: -276.365 where: short stacking energy: -252.432 Base-Backbone interact. energy: -2.375 local terms energy: -542.078341 where: bonds (distance) C4'-P energy: -161.607 bonds (distance) P-C4' energy: -147.304 flat angles C4'-P-C4' energy: -142.554 flat angles P-C4'-P energy: -62.417 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -686.315736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.315736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.315736 (E_RNA) where: Base-Base interactions energy: -242.036 where: short stacking energy: -217.547 Base-Backbone interact. energy: 5.242 local terms energy: -449.522310 where: bonds (distance) C4'-P energy: -136.406 bonds (distance) P-C4' energy: -137.520 flat angles C4'-P-C4' energy: -110.213 flat angles P-C4'-P energy: -63.018 tors. eta vs tors. theta energy: -2.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -659.796059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.796059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.796059 (E_RNA) where: Base-Base interactions energy: -162.885 where: short stacking energy: -147.358 Base-Backbone interact. energy: -1.930 local terms energy: -494.981065 where: bonds (distance) C4'-P energy: -164.321 bonds (distance) P-C4' energy: -150.303 flat angles C4'-P-C4' energy: -131.915 flat angles P-C4'-P energy: -70.233 tors. eta vs tors. theta energy: 21.792 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: 105 Temperature: 1.350000 Total energy: -523.639718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.639718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.639718 (E_RNA) where: Base-Base interactions energy: -151.716 where: short stacking energy: -132.369 Base-Backbone interact. energy: 1.382 local terms energy: -373.305719 where: bonds (distance) C4'-P energy: -123.519 bonds (distance) P-C4' energy: -130.693 flat angles C4'-P-C4' energy: -111.495 flat angles P-C4'-P energy: -65.293 tors. eta vs tors. theta energy: 57.694 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: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1621.389515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.389515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.389515 (E_RNA) where: Base-Base interactions energy: -856.821 where: short stacking energy: -596.248 Base-Backbone interact. energy: -1.749 local terms energy: -762.818912 where: bonds (distance) C4'-P energy: -170.462 bonds (distance) P-C4' energy: -169.542 flat angles C4'-P-C4' energy: -168.379 flat angles P-C4'-P energy: -98.814 tors. eta vs tors. theta energy: -155.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -1209.526103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.526103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.526103 (E_RNA) where: Base-Base interactions energy: -548.912 where: short stacking energy: -421.791 Base-Backbone interact. energy: 5.608 local terms energy: -666.222142 where: bonds (distance) C4'-P energy: -157.139 bonds (distance) P-C4' energy: -157.974 flat angles C4'-P-C4' energy: -165.105 flat angles P-C4'-P energy: -95.557 tors. eta vs tors. theta energy: -90.447 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: 1 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -1022.240312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.240312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.240312 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -361.655 Base-Backbone interact. energy: 1.764 local terms energy: -628.325995 where: bonds (distance) C4'-P energy: -163.905 bonds (distance) P-C4' energy: -164.090 flat angles C4'-P-C4' energy: -147.484 flat angles P-C4'-P energy: -85.185 tors. eta vs tors. theta energy: -67.663 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: 6 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -946.026548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.026548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.026548 (E_RNA) where: Base-Base interactions energy: -413.362 where: short stacking energy: -307.231 Base-Backbone interact. energy: -1.714 local terms energy: -530.950773 where: bonds (distance) C4'-P energy: -145.876 bonds (distance) P-C4' energy: -149.987 flat angles C4'-P-C4' energy: -121.274 flat angles P-C4'-P energy: -74.843 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -856.126820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.126820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.126820 (E_RNA) where: Base-Base interactions energy: -344.383 where: short stacking energy: -322.732 Base-Backbone interact. energy: 0.885 local terms energy: -512.628774 where: bonds (distance) C4'-P energy: -144.813 bonds (distance) P-C4' energy: -135.161 flat angles C4'-P-C4' energy: -119.754 flat angles P-C4'-P energy: -88.789 tors. eta vs tors. theta energy: -24.111 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: 3 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -695.746723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.746723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.746723 (E_RNA) where: Base-Base interactions energy: -212.006 where: short stacking energy: -200.728 Base-Backbone interact. energy: -2.322 local terms energy: -481.419169 where: bonds (distance) C4'-P energy: -151.195 bonds (distance) P-C4' energy: -139.669 flat angles C4'-P-C4' energy: -128.452 flat angles P-C4'-P energy: -73.485 tors. eta vs tors. theta energy: 11.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -698.789095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.789095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.789095 (E_RNA) where: Base-Base interactions energy: -240.756 where: short stacking energy: -209.911 Base-Backbone interact. energy: 0.956 local terms energy: -458.988598 where: bonds (distance) C4'-P energy: -129.278 bonds (distance) P-C4' energy: -157.946 flat angles C4'-P-C4' energy: -117.751 flat angles P-C4'-P energy: -64.091 tors. eta vs tors. theta energy: 10.078 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: 106 Temperature: 1.350000 Total energy: -537.146688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.146688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.146688 (E_RNA) where: Base-Base interactions energy: -148.976 where: short stacking energy: -126.289 Base-Backbone interact. energy: -3.292 local terms energy: -384.878584 where: bonds (distance) C4'-P energy: -115.488 bonds (distance) P-C4' energy: -153.030 flat angles C4'-P-C4' energy: -108.560 flat angles P-C4'-P energy: -64.996 tors. eta vs tors. theta energy: 57.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1608.789596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.789596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.789596 (E_RNA) where: Base-Base interactions energy: -852.421 where: short stacking energy: -590.740 Base-Backbone interact. energy: -1.913 local terms energy: -754.454846 where: bonds (distance) C4'-P energy: -157.735 bonds (distance) P-C4' energy: -152.406 flat angles C4'-P-C4' energy: -184.280 flat angles P-C4'-P energy: -106.999 tors. eta vs tors. theta energy: -153.035 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: 107 Temperature: 0.964286 Total energy: -1196.206881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.206881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.206881 (E_RNA) where: Base-Base interactions energy: -509.092 where: short stacking energy: -419.301 Base-Backbone interact. energy: -1.658 local terms energy: -685.457070 where: bonds (distance) C4'-P energy: -161.493 bonds (distance) P-C4' energy: -160.110 flat angles C4'-P-C4' energy: -165.209 flat angles P-C4'-P energy: -99.858 tors. eta vs tors. theta energy: -98.787 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: 1 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -1090.912381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.912381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.912381 (E_RNA) where: Base-Base interactions energy: -459.497 where: short stacking energy: -407.012 Base-Backbone interact. energy: 2.105 local terms energy: -633.519921 where: bonds (distance) C4'-P energy: -150.785 bonds (distance) P-C4' energy: -157.572 flat angles C4'-P-C4' energy: -153.838 flat angles P-C4'-P energy: -85.013 tors. eta vs tors. theta energy: -86.311 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: 6 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -1027.184806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.184806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.184806 (E_RNA) where: Base-Base interactions energy: -475.058 where: short stacking energy: -368.962 Base-Backbone interact. energy: -0.068 local terms energy: -552.059098 where: bonds (distance) C4'-P energy: -133.952 bonds (distance) P-C4' energy: -156.923 flat angles C4'-P-C4' energy: -133.810 flat angles P-C4'-P energy: -97.106 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -826.925596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.925596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.925596 (E_RNA) where: Base-Base interactions energy: -312.137 where: short stacking energy: -282.095 Base-Backbone interact. energy: 0.790 local terms energy: -515.578351 where: bonds (distance) C4'-P energy: -158.807 bonds (distance) P-C4' energy: -126.123 flat angles C4'-P-C4' energy: -127.226 flat angles P-C4'-P energy: -76.103 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -687.711325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.711325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.711325 (E_RNA) where: Base-Base interactions energy: -241.556 where: short stacking energy: -217.253 Base-Backbone interact. energy: -1.313 local terms energy: -444.843085 where: bonds (distance) C4'-P energy: -127.828 bonds (distance) P-C4' energy: -151.884 flat angles C4'-P-C4' energy: -118.175 flat angles P-C4'-P energy: -70.586 tors. eta vs tors. theta energy: 23.630 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: 3 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -623.517986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.517986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.517986 (E_RNA) where: Base-Base interactions energy: -198.308 where: short stacking energy: -149.778 Base-Backbone interact. energy: 0.446 local terms energy: -425.655633 where: bonds (distance) C4'-P energy: -130.205 bonds (distance) P-C4' energy: -131.158 flat angles C4'-P-C4' energy: -136.263 flat angles P-C4'-P energy: -59.073 tors. eta vs tors. theta energy: 31.043 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: 107 Temperature: 1.350000 Total energy: -567.705287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.705287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.705287 (E_RNA) where: Base-Base interactions energy: -181.264 where: short stacking energy: -149.713 Base-Backbone interact. energy: 4.821 local terms energy: -391.262669 where: bonds (distance) C4'-P energy: -139.455 bonds (distance) P-C4' energy: -149.738 flat angles C4'-P-C4' energy: -90.863 flat angles P-C4'-P energy: -67.209 tors. eta vs tors. theta energy: 56.002 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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1656.995130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.995130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.995130 (E_RNA) where: Base-Base interactions energy: -907.844 where: short stacking energy: -611.681 Base-Backbone interact. energy: -0.034 local terms energy: -749.116931 where: bonds (distance) C4'-P energy: -150.816 bonds (distance) P-C4' energy: -160.258 flat angles C4'-P-C4' energy: -178.006 flat angles P-C4'-P energy: -92.231 tors. eta vs tors. theta energy: -167.806 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: 108 Temperature: 0.964286 Total energy: -1214.081084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.081084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.081084 (E_RNA) where: Base-Base interactions energy: -540.738 where: short stacking energy: -456.238 Base-Backbone interact. energy: -0.660 local terms energy: -672.683480 where: bonds (distance) C4'-P energy: -165.156 bonds (distance) P-C4' energy: -155.519 flat angles C4'-P-C4' energy: -158.751 flat angles P-C4'-P energy: -99.921 tors. eta vs tors. theta energy: -93.337 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: 1 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -1007.818319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.818319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.818319 (E_RNA) where: Base-Base interactions energy: -406.039 where: short stacking energy: -361.238 Base-Backbone interact. energy: 0.345 local terms energy: -602.123974 where: bonds (distance) C4'-P energy: -133.928 bonds (distance) P-C4' energy: -169.846 flat angles C4'-P-C4' energy: -148.476 flat angles P-C4'-P energy: -88.560 tors. eta vs tors. theta energy: -61.314 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: 6 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -970.472620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.472620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.472620 (E_RNA) where: Base-Base interactions energy: -423.253 where: short stacking energy: -306.820 Base-Backbone interact. energy: -1.888 local terms energy: -545.331686 where: bonds (distance) C4'-P energy: -140.266 bonds (distance) P-C4' energy: -144.577 flat angles C4'-P-C4' energy: -147.774 flat angles P-C4'-P energy: -77.455 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -808.648286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.648286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.648286 (E_RNA) where: Base-Base interactions energy: -275.050 where: short stacking energy: -254.383 Base-Backbone interact. energy: 2.496 local terms energy: -536.094150 where: bonds (distance) C4'-P energy: -135.066 bonds (distance) P-C4' energy: -154.108 flat angles C4'-P-C4' energy: -143.107 flat angles P-C4'-P energy: -71.629 tors. eta vs tors. theta energy: -32.184 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: 5 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -670.601957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.601957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.601957 (E_RNA) where: Base-Base interactions energy: -226.747 where: short stacking energy: -175.672 Base-Backbone interact. energy: -1.067 local terms energy: -442.788149 where: bonds (distance) C4'-P energy: -146.796 bonds (distance) P-C4' energy: -153.176 flat angles C4'-P-C4' energy: -102.895 flat angles P-C4'-P energy: -66.637 tors. eta vs tors. theta energy: 26.716 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: 108 Temperature: 1.285714 Total energy: -615.549305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.549305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.549305 (E_RNA) where: Base-Base interactions energy: -187.894 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.319 local terms energy: -427.335719 where: bonds (distance) C4'-P energy: -124.597 bonds (distance) P-C4' energy: -136.622 flat angles C4'-P-C4' energy: -111.206 flat angles P-C4'-P energy: -71.338 tors. eta vs tors. theta energy: 16.428 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: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -560.894120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.894120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.894120 (E_RNA) where: Base-Base interactions energy: -169.095 where: short stacking energy: -150.070 Base-Backbone interact. energy: -2.035 local terms energy: -389.764130 where: bonds (distance) C4'-P energy: -116.196 bonds (distance) P-C4' energy: -120.322 flat angles C4'-P-C4' energy: -115.993 flat angles P-C4'-P energy: -75.732 tors. eta vs tors. theta energy: 38.479 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: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1691.840347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.840347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.840347 (E_RNA) where: Base-Base interactions energy: -925.689 where: short stacking energy: -616.595 Base-Backbone interact. energy: 1.430 local terms energy: -767.581457 where: bonds (distance) C4'-P energy: -160.708 bonds (distance) P-C4' energy: -166.608 flat angles C4'-P-C4' energy: -168.641 flat angles P-C4'-P energy: -107.419 tors. eta vs tors. theta energy: -164.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -1160.943899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.943899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.943899 (E_RNA) where: Base-Base interactions energy: -514.126 where: short stacking energy: -406.098 Base-Backbone interact. energy: -1.395 local terms energy: -645.423243 where: bonds (distance) C4'-P energy: -140.793 bonds (distance) P-C4' energy: -165.399 flat angles C4'-P-C4' energy: -166.733 flat angles P-C4'-P energy: -106.183 tors. eta vs tors. theta energy: -66.315 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: 1 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -1060.568544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.568544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.568544 (E_RNA) where: Base-Base interactions energy: -427.469 where: short stacking energy: -372.203 Base-Backbone interact. energy: -1.050 local terms energy: -632.049102 where: bonds (distance) C4'-P energy: -152.865 bonds (distance) P-C4' energy: -153.590 flat angles C4'-P-C4' energy: -168.681 flat angles P-C4'-P energy: -81.122 tors. eta vs tors. theta energy: -75.791 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: 6 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -964.040033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.040033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.040033 (E_RNA) where: Base-Base interactions energy: -426.306 where: short stacking energy: -324.314 Base-Backbone interact. energy: 0.492 local terms energy: -538.225837 where: bonds (distance) C4'-P energy: -129.924 bonds (distance) P-C4' energy: -155.470 flat angles C4'-P-C4' energy: -150.465 flat angles P-C4'-P energy: -78.652 tors. eta vs tors. theta energy: -23.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -867.008392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.008392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.008392 (E_RNA) where: Base-Base interactions energy: -339.047 where: short stacking energy: -293.216 Base-Backbone interact. energy: -3.632 local terms energy: -524.328905 where: bonds (distance) C4'-P energy: -151.608 bonds (distance) P-C4' energy: -138.626 flat angles C4'-P-C4' energy: -124.100 flat angles P-C4'-P energy: -74.016 tors. eta vs tors. theta energy: -35.980 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: 5 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -720.973238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.973238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.973238 (E_RNA) where: Base-Base interactions energy: -234.476 where: short stacking energy: -214.084 Base-Backbone interact. energy: -2.121 local terms energy: -484.376348 where: bonds (distance) C4'-P energy: -143.825 bonds (distance) P-C4' energy: -159.142 flat angles C4'-P-C4' energy: -108.992 flat angles P-C4'-P energy: -80.274 tors. eta vs tors. theta energy: 7.857 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: 109 Temperature: 1.285714 Total energy: -684.025662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.025662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.025662 (E_RNA) where: Base-Base interactions energy: -226.005 where: short stacking energy: -195.200 Base-Backbone interact. energy: 2.907 local terms energy: -460.928260 where: bonds (distance) C4'-P energy: -120.266 bonds (distance) P-C4' energy: -160.293 flat angles C4'-P-C4' energy: -97.652 flat angles P-C4'-P energy: -83.177 tors. eta vs tors. theta energy: 0.460 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: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -578.294411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.294411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.294411 (E_RNA) where: Base-Base interactions energy: -161.343 where: short stacking energy: -137.461 Base-Backbone interact. energy: 2.619 local terms energy: -419.570277 where: bonds (distance) C4'-P energy: -136.663 bonds (distance) P-C4' energy: -148.099 flat angles C4'-P-C4' energy: -100.781 flat angles P-C4'-P energy: -80.193 tors. eta vs tors. theta energy: 46.166 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: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1646.119572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.119572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.119572 (E_RNA) where: Base-Base interactions energy: -904.239 where: short stacking energy: -573.433 Base-Backbone interact. energy: -1.122 local terms energy: -740.758282 where: bonds (distance) C4'-P energy: -175.704 bonds (distance) P-C4' energy: -164.612 flat angles C4'-P-C4' energy: -164.389 flat angles P-C4'-P energy: -96.365 tors. eta vs tors. theta energy: -139.688 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: 110 Temperature: 0.964286 Total energy: -1179.392388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.392388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.392388 (E_RNA) where: Base-Base interactions energy: -560.783 where: short stacking energy: -429.564 Base-Backbone interact. energy: 1.234 local terms energy: -619.843859 where: bonds (distance) C4'-P energy: -141.615 bonds (distance) P-C4' energy: -162.537 flat angles C4'-P-C4' energy: -154.188 flat angles P-C4'-P energy: -83.846 tors. eta vs tors. theta energy: -77.657 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: 6 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -1108.958254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.958254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.958254 (E_RNA) where: Base-Base interactions energy: -545.711 where: short stacking energy: -379.355 Base-Backbone interact. energy: -2.249 local terms energy: -560.998187 where: bonds (distance) C4'-P energy: -138.416 bonds (distance) P-C4' energy: -139.065 flat angles C4'-P-C4' energy: -145.774 flat angles P-C4'-P energy: -86.280 tors. eta vs tors. theta energy: -51.463 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: 1 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -963.482989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.482989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.482989 (E_RNA) where: Base-Base interactions energy: -400.849 where: short stacking energy: -355.970 Base-Backbone interact. energy: -0.381 local terms energy: -562.253021 where: bonds (distance) C4'-P energy: -141.832 bonds (distance) P-C4' energy: -144.506 flat angles C4'-P-C4' energy: -122.833 flat angles P-C4'-P energy: -91.304 tors. eta vs tors. theta energy: -61.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -801.549546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.549546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.549546 (E_RNA) where: Base-Base interactions energy: -284.772 where: short stacking energy: -255.646 Base-Backbone interact. energy: -2.997 local terms energy: -513.780271 where: bonds (distance) C4'-P energy: -160.513 bonds (distance) P-C4' energy: -153.708 flat angles C4'-P-C4' energy: -135.189 flat angles P-C4'-P energy: -59.413 tors. eta vs tors. theta energy: -4.957 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: 5 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -695.324389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.324389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.324389 (E_RNA) where: Base-Base interactions energy: -254.247 where: short stacking energy: -226.595 Base-Backbone interact. energy: -0.352 local terms energy: -440.725515 where: bonds (distance) C4'-P energy: -112.575 bonds (distance) P-C4' energy: -136.887 flat angles C4'-P-C4' energy: -118.591 flat angles P-C4'-P energy: -82.087 tors. eta vs tors. theta energy: 9.414 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: 110 Temperature: 1.285714 Total energy: -648.910153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.910153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.910153 (E_RNA) where: Base-Base interactions energy: -255.891 where: short stacking energy: -204.258 Base-Backbone interact. energy: -2.368 local terms energy: -390.651413 where: bonds (distance) C4'-P energy: -101.412 bonds (distance) P-C4' energy: -140.656 flat angles C4'-P-C4' energy: -105.196 flat angles P-C4'-P energy: -58.031 tors. eta vs tors. theta energy: 14.643 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: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -587.292453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.292453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.292453 (E_RNA) where: Base-Base interactions energy: -162.736 where: short stacking energy: -154.487 Base-Backbone interact. energy: -2.130 local terms energy: -422.427084 where: bonds (distance) C4'-P energy: -115.379 bonds (distance) P-C4' energy: -150.081 flat angles C4'-P-C4' energy: -111.581 flat angles P-C4'-P energy: -65.621 tors. eta vs tors. theta energy: 20.235 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: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1666.424690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.424690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.424690 (E_RNA) where: Base-Base interactions energy: -930.184 where: short stacking energy: -605.799 Base-Backbone interact. energy: -0.893 local terms energy: -735.347467 where: bonds (distance) C4'-P energy: -154.504 bonds (distance) P-C4' energy: -157.953 flat angles C4'-P-C4' energy: -170.165 flat angles P-C4'-P energy: -107.158 tors. eta vs tors. theta energy: -145.568 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: 111 Temperature: 0.964286 Total energy: -1210.139438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.139438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.139438 (E_RNA) where: Base-Base interactions energy: -537.074 where: short stacking energy: -415.909 Base-Backbone interact. energy: -1.332 local terms energy: -671.733722 where: bonds (distance) C4'-P energy: -156.890 bonds (distance) P-C4' energy: -163.344 flat angles C4'-P-C4' energy: -138.674 flat angles P-C4'-P energy: -128.657 tors. eta vs tors. theta energy: -84.169 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: 6 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -1053.813605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.813605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.813605 (E_RNA) where: Base-Base interactions energy: -480.319 where: short stacking energy: -342.740 Base-Backbone interact. energy: -2.102 local terms energy: -571.392837 where: bonds (distance) C4'-P energy: -139.450 bonds (distance) P-C4' energy: -151.576 flat angles C4'-P-C4' energy: -147.659 flat angles P-C4'-P energy: -80.453 tors. eta vs tors. theta energy: -52.254 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: 1 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -924.817682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.817682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.817682 (E_RNA) where: Base-Base interactions energy: -365.533 where: short stacking energy: -324.621 Base-Backbone interact. energy: 1.803 local terms energy: -561.087844 where: bonds (distance) C4'-P energy: -141.585 bonds (distance) P-C4' energy: -145.289 flat angles C4'-P-C4' energy: -148.953 flat angles P-C4'-P energy: -80.079 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -848.559130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.559130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.559130 (E_RNA) where: Base-Base interactions energy: -331.787 where: short stacking energy: -291.842 Base-Backbone interact. energy: 2.046 local terms energy: -518.818618 where: bonds (distance) C4'-P energy: -137.549 bonds (distance) P-C4' energy: -136.698 flat angles C4'-P-C4' energy: -138.803 flat angles P-C4'-P energy: -82.276 tors. eta vs tors. theta energy: -23.493 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: 5 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -708.904442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.904442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.904442 (E_RNA) where: Base-Base interactions energy: -262.663 where: short stacking energy: -245.849 Base-Backbone interact. energy: 0.466 local terms energy: -446.707478 where: bonds (distance) C4'-P energy: -117.522 bonds (distance) P-C4' energy: -139.957 flat angles C4'-P-C4' energy: -120.620 flat angles P-C4'-P energy: -79.516 tors. eta vs tors. theta energy: 10.907 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: 111 Temperature: 1.285714 Total energy: -613.699734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.699734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.699734 (E_RNA) where: Base-Base interactions energy: -196.465 where: short stacking energy: -174.415 Base-Backbone interact. energy: 0.067 local terms energy: -417.301125 where: bonds (distance) C4'-P energy: -144.972 bonds (distance) P-C4' energy: -140.711 flat angles C4'-P-C4' energy: -97.473 flat angles P-C4'-P energy: -48.530 tors. eta vs tors. theta energy: 14.385 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: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -543.576963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.576963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.576963 (E_RNA) where: Base-Base interactions energy: -157.918 where: short stacking energy: -147.531 Base-Backbone interact. energy: -1.432 local terms energy: -384.227701 where: bonds (distance) C4'-P energy: -116.230 bonds (distance) P-C4' energy: -114.356 flat angles C4'-P-C4' energy: -123.815 flat angles P-C4'-P energy: -64.077 tors. eta vs tors. theta energy: 34.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1667.177249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.177249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.177249 (E_RNA) where: Base-Base interactions energy: -908.023 where: short stacking energy: -598.320 Base-Backbone interact. energy: -1.933 local terms energy: -757.221793 where: bonds (distance) C4'-P energy: -171.069 bonds (distance) P-C4' energy: -159.350 flat angles C4'-P-C4' energy: -158.123 flat angles P-C4'-P energy: -105.918 tors. eta vs tors. theta energy: -162.761 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: 112 Temperature: 0.964286 Total energy: -1199.003258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.003258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.003258 (E_RNA) where: Base-Base interactions energy: -557.878 where: short stacking energy: -413.081 Base-Backbone interact. energy: -0.274 local terms energy: -640.850982 where: bonds (distance) C4'-P energy: -169.299 bonds (distance) P-C4' energy: -157.537 flat angles C4'-P-C4' energy: -145.606 flat angles P-C4'-P energy: -96.126 tors. eta vs tors. theta energy: -72.282 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: 6 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -1143.611799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.611799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.611799 (E_RNA) where: Base-Base interactions energy: -514.226 where: short stacking energy: -397.271 Base-Backbone interact. energy: -0.412 local terms energy: -628.973684 where: bonds (distance) C4'-P energy: -150.460 bonds (distance) P-C4' energy: -155.528 flat angles C4'-P-C4' energy: -155.184 flat angles P-C4'-P energy: -100.657 tors. eta vs tors. theta energy: -67.146 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: 1 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -951.386276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.386276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.386276 (E_RNA) where: Base-Base interactions energy: -367.668 where: short stacking energy: -324.803 Base-Backbone interact. energy: -2.986 local terms energy: -580.733068 where: bonds (distance) C4'-P energy: -144.469 bonds (distance) P-C4' energy: -154.539 flat angles C4'-P-C4' energy: -149.254 flat angles P-C4'-P energy: -80.358 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -764.435558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.435558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.435558 (E_RNA) where: Base-Base interactions energy: -245.410 where: short stacking energy: -233.079 Base-Backbone interact. energy: 0.237 local terms energy: -519.263128 where: bonds (distance) C4'-P energy: -140.949 bonds (distance) P-C4' energy: -145.792 flat angles C4'-P-C4' energy: -139.147 flat angles P-C4'-P energy: -87.583 tors. eta vs tors. theta energy: -5.792 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: 5 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -692.523616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.523616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.523616 (E_RNA) where: Base-Base interactions energy: -248.330 where: short stacking energy: -215.523 Base-Backbone interact. energy: -2.354 local terms energy: -441.839301 where: bonds (distance) C4'-P energy: -116.330 bonds (distance) P-C4' energy: -135.676 flat angles C4'-P-C4' energy: -125.914 flat angles P-C4'-P energy: -81.161 tors. eta vs tors. theta energy: 17.242 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: 112 Temperature: 1.285714 Total energy: -618.585617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.585617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.585617 (E_RNA) where: Base-Base interactions energy: -229.971 where: short stacking energy: -193.540 Base-Backbone interact. energy: 1.336 local terms energy: -389.950690 where: bonds (distance) C4'-P energy: -129.240 bonds (distance) P-C4' energy: -126.730 flat angles C4'-P-C4' energy: -107.602 flat angles P-C4'-P energy: -56.707 tors. eta vs tors. theta energy: 30.327 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: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -553.425787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.425787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.425787 (E_RNA) where: Base-Base interactions energy: -170.965 where: short stacking energy: -150.649 Base-Backbone interact. energy: 0.216 local terms energy: -382.676486 where: bonds (distance) C4'-P energy: -131.810 bonds (distance) P-C4' energy: -134.246 flat angles C4'-P-C4' energy: -97.590 flat angles P-C4'-P energy: -64.238 tors. eta vs tors. theta energy: 45.208 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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1664.370070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.370070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.370070 (E_RNA) where: Base-Base interactions energy: -904.186 where: short stacking energy: -569.760 Base-Backbone interact. energy: 1.129 local terms energy: -761.312728 where: bonds (distance) C4'-P energy: -165.525 bonds (distance) P-C4' energy: -176.301 flat angles C4'-P-C4' energy: -165.331 flat angles P-C4'-P energy: -104.587 tors. eta vs tors. theta energy: -149.569 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: 113 Temperature: 0.964286 Total energy: -1291.411801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.411801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.411801 (E_RNA) where: Base-Base interactions energy: -631.273 where: short stacking energy: -507.523 Base-Backbone interact. energy: -2.328 local terms energy: -657.811098 where: bonds (distance) C4'-P energy: -148.225 bonds (distance) P-C4' energy: -152.687 flat angles C4'-P-C4' energy: -163.701 flat angles P-C4'-P energy: -99.326 tors. eta vs tors. theta energy: -93.873 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: 6 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -1173.471069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.471069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.471069 (E_RNA) where: Base-Base interactions energy: -545.175 where: short stacking energy: -416.210 Base-Backbone interact. energy: -1.763 local terms energy: -626.533338 where: bonds (distance) C4'-P energy: -141.395 bonds (distance) P-C4' energy: -154.705 flat angles C4'-P-C4' energy: -140.665 flat angles P-C4'-P energy: -98.460 tors. eta vs tors. theta energy: -91.307 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: 1 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -975.044650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.044650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.044650 (E_RNA) where: Base-Base interactions energy: -393.849 where: short stacking energy: -352.122 Base-Backbone interact. energy: -0.767 local terms energy: -580.428774 where: bonds (distance) C4'-P energy: -135.024 bonds (distance) P-C4' energy: -147.192 flat angles C4'-P-C4' energy: -151.610 flat angles P-C4'-P energy: -88.784 tors. eta vs tors. theta energy: -57.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -765.662470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.662470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.662470 (E_RNA) where: Base-Base interactions energy: -248.782 where: short stacking energy: -230.222 Base-Backbone interact. energy: 1.583 local terms energy: -518.463132 where: bonds (distance) C4'-P energy: -146.498 bonds (distance) P-C4' energy: -138.010 flat angles C4'-P-C4' energy: -133.379 flat angles P-C4'-P energy: -75.186 tors. eta vs tors. theta energy: -25.391 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: 5 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -749.240679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.240679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.240679 (E_RNA) where: Base-Base interactions energy: -271.390 where: short stacking energy: -210.182 Base-Backbone interact. energy: -1.232 local terms energy: -476.618663 where: bonds (distance) C4'-P energy: -127.023 bonds (distance) P-C4' energy: -117.340 flat angles C4'-P-C4' energy: -140.328 flat angles P-C4'-P energy: -91.214 tors. eta vs tors. theta energy: -0.713 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: 113 Temperature: 1.285714 Total energy: -639.593037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.593037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.593037 (E_RNA) where: Base-Base interactions energy: -236.211 where: short stacking energy: -203.630 Base-Backbone interact. energy: 4.376 local terms energy: -407.758284 where: bonds (distance) C4'-P energy: -132.095 bonds (distance) P-C4' energy: -121.634 flat angles C4'-P-C4' energy: -99.021 flat angles P-C4'-P energy: -68.144 tors. eta vs tors. theta energy: 13.135 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: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -590.894553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.894553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.894553 (E_RNA) where: Base-Base interactions energy: -201.697 where: short stacking energy: -174.427 Base-Backbone interact. energy: 0.722 local terms energy: -389.919056 where: bonds (distance) C4'-P energy: -117.644 bonds (distance) P-C4' energy: -129.079 flat angles C4'-P-C4' energy: -102.186 flat angles P-C4'-P energy: -64.431 tors. eta vs tors. theta energy: 23.421 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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1625.785277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.785277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.785277 (E_RNA) where: Base-Base interactions energy: -905.491 where: short stacking energy: -582.442 Base-Backbone interact. energy: -1.277 local terms energy: -719.017586 where: bonds (distance) C4'-P energy: -147.042 bonds (distance) P-C4' energy: -163.297 flat angles C4'-P-C4' energy: -169.076 flat angles P-C4'-P energy: -97.666 tors. eta vs tors. theta energy: -141.936 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: 114 Temperature: 0.964286 Total energy: -1239.618489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.618489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.618489 (E_RNA) where: Base-Base interactions energy: -577.402 where: short stacking energy: -438.829 Base-Backbone interact. energy: 1.202 local terms energy: -663.417988 where: bonds (distance) C4'-P energy: -143.673 bonds (distance) P-C4' energy: -171.278 flat angles C4'-P-C4' energy: -148.677 flat angles P-C4'-P energy: -106.282 tors. eta vs tors. theta energy: -93.508 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: 6 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -1088.255145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.255145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.255145 (E_RNA) where: Base-Base interactions energy: -466.849 where: short stacking energy: -340.056 Base-Backbone interact. energy: 5.127 local terms energy: -626.532840 where: bonds (distance) C4'-P energy: -159.699 bonds (distance) P-C4' energy: -166.060 flat angles C4'-P-C4' energy: -150.349 flat angles P-C4'-P energy: -90.832 tors. eta vs tors. theta energy: -59.592 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: 1 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -923.439642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.439642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.439642 (E_RNA) where: Base-Base interactions energy: -377.757 where: short stacking energy: -327.158 Base-Backbone interact. energy: -2.244 local terms energy: -543.438316 where: bonds (distance) C4'-P energy: -154.648 bonds (distance) P-C4' energy: -137.528 flat angles C4'-P-C4' energy: -141.680 flat angles P-C4'-P energy: -61.273 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -796.927420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.927420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.927420 (E_RNA) where: Base-Base interactions energy: -278.990 where: short stacking energy: -261.327 Base-Backbone interact. energy: -4.704 local terms energy: -513.233502 where: bonds (distance) C4'-P energy: -136.424 bonds (distance) P-C4' energy: -145.588 flat angles C4'-P-C4' energy: -124.341 flat angles P-C4'-P energy: -94.288 tors. eta vs tors. theta energy: -12.593 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: 5 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -748.021042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.021042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.021042 (E_RNA) where: Base-Base interactions energy: -254.921 where: short stacking energy: -230.682 Base-Backbone interact. energy: 1.410 local terms energy: -494.510060 where: bonds (distance) C4'-P energy: -155.653 bonds (distance) P-C4' energy: -134.272 flat angles C4'-P-C4' energy: -132.131 flat angles P-C4'-P energy: -71.327 tors. eta vs tors. theta energy: -1.127 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: 114 Temperature: 1.285714 Total energy: -573.206355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.206355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.206355 (E_RNA) where: Base-Base interactions energy: -175.325 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.029 local terms energy: -397.852437 where: bonds (distance) C4'-P energy: -126.813 bonds (distance) P-C4' energy: -121.906 flat angles C4'-P-C4' energy: -105.371 flat angles P-C4'-P energy: -86.529 tors. eta vs tors. theta energy: 42.767 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: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -567.099613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.099613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099613 (E_RNA) where: Base-Base interactions energy: -208.801 where: short stacking energy: -185.256 Base-Backbone interact. energy: 0.572 local terms energy: -358.870360 where: bonds (distance) C4'-P energy: -120.876 bonds (distance) P-C4' energy: -120.718 flat angles C4'-P-C4' energy: -109.507 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: 25.178 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: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1626.488386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.488386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.488386 (E_RNA) where: Base-Base interactions energy: -884.580 where: short stacking energy: -595.462 Base-Backbone interact. energy: -2.058 local terms energy: -739.850618 where: bonds (distance) C4'-P energy: -142.811 bonds (distance) P-C4' energy: -172.600 flat angles C4'-P-C4' energy: -170.803 flat angles P-C4'-P energy: -102.504 tors. eta vs tors. theta energy: -151.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -1242.306629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.306629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.306629 (E_RNA) where: Base-Base interactions energy: -570.050 where: short stacking energy: -444.219 Base-Backbone interact. energy: -0.194 local terms energy: -672.062500 where: bonds (distance) C4'-P energy: -153.787 bonds (distance) P-C4' energy: -166.156 flat angles C4'-P-C4' energy: -168.041 flat angles P-C4'-P energy: -83.110 tors. eta vs tors. theta energy: -100.969 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: 6 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -1146.796431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.796431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.796431 (E_RNA) where: Base-Base interactions energy: -533.533 where: short stacking energy: -411.250 Base-Backbone interact. energy: -0.014 local terms energy: -613.249653 where: bonds (distance) C4'-P energy: -150.702 bonds (distance) P-C4' energy: -171.480 flat angles C4'-P-C4' energy: -149.933 flat angles P-C4'-P energy: -70.684 tors. eta vs tors. theta energy: -70.450 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: 1 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -918.914907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.914907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.914907 (E_RNA) where: Base-Base interactions energy: -375.323 where: short stacking energy: -322.894 Base-Backbone interact. energy: -4.116 local terms energy: -539.475713 where: bonds (distance) C4'-P energy: -141.864 bonds (distance) P-C4' energy: -154.414 flat angles C4'-P-C4' energy: -138.140 flat angles P-C4'-P energy: -63.509 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -765.651461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.651461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.651461 (E_RNA) where: Base-Base interactions energy: -273.055 where: short stacking energy: -259.790 Base-Backbone interact. energy: -1.040 local terms energy: -491.556703 where: bonds (distance) C4'-P energy: -138.891 bonds (distance) P-C4' energy: -146.386 flat angles C4'-P-C4' energy: -129.783 flat angles P-C4'-P energy: -59.974 tors. eta vs tors. theta energy: -16.523 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: 5 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -696.342042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.342042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.342042 (E_RNA) where: Base-Base interactions energy: -202.279 where: short stacking energy: -164.820 Base-Backbone interact. energy: -1.454 local terms energy: -492.609776 where: bonds (distance) C4'-P energy: -146.182 bonds (distance) P-C4' energy: -169.142 flat angles C4'-P-C4' energy: -127.847 flat angles P-C4'-P energy: -57.863 tors. eta vs tors. theta energy: 8.424 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: 115 Temperature: 1.285714 Total energy: -602.293021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.293021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.293021 (E_RNA) where: Base-Base interactions energy: -199.966 where: short stacking energy: -188.687 Base-Backbone interact. energy: 8.653 local terms energy: -410.980112 where: bonds (distance) C4'-P energy: -143.510 bonds (distance) P-C4' energy: -121.926 flat angles C4'-P-C4' energy: -104.693 flat angles P-C4'-P energy: -62.170 tors. eta vs tors. theta energy: 21.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -617.594289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.594289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.594289 (E_RNA) where: Base-Base interactions energy: -200.265 where: short stacking energy: -186.030 Base-Backbone interact. energy: 1.639 local terms energy: -418.968692 where: bonds (distance) C4'-P energy: -115.658 bonds (distance) P-C4' energy: -157.273 flat angles C4'-P-C4' energy: -88.815 flat angles P-C4'-P energy: -79.643 tors. eta vs tors. theta energy: 22.421 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: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1640.070680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.070680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.070680 (E_RNA) where: Base-Base interactions energy: -924.837 where: short stacking energy: -560.666 Base-Backbone interact. energy: -0.330 local terms energy: -714.903573 where: bonds (distance) C4'-P energy: -144.827 bonds (distance) P-C4' energy: -152.705 flat angles C4'-P-C4' energy: -162.247 flat angles P-C4'-P energy: -115.381 tors. eta vs tors. theta energy: -139.743 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: 116 Temperature: 0.964286 Total energy: -1345.311914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.311914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.311914 (E_RNA) where: Base-Base interactions energy: -607.107 where: short stacking energy: -488.833 Base-Backbone interact. energy: 0.883 local terms energy: -739.088655 where: bonds (distance) C4'-P energy: -167.089 bonds (distance) P-C4' energy: -167.226 flat angles C4'-P-C4' energy: -167.230 flat angles P-C4'-P energy: -103.826 tors. eta vs tors. theta energy: -133.719 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: 6 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -1159.814835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.814835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.814835 (E_RNA) where: Base-Base interactions energy: -540.569 where: short stacking energy: -393.277 Base-Backbone interact. energy: -1.631 local terms energy: -617.615198 where: bonds (distance) C4'-P energy: -148.875 bonds (distance) P-C4' energy: -138.701 flat angles C4'-P-C4' energy: -144.130 flat angles P-C4'-P energy: -100.620 tors. eta vs tors. theta energy: -85.289 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: 1 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -905.882146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.882146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.882146 (E_RNA) where: Base-Base interactions energy: -346.016 where: short stacking energy: -302.572 Base-Backbone interact. energy: 1.246 local terms energy: -561.112099 where: bonds (distance) C4'-P energy: -151.811 bonds (distance) P-C4' energy: -147.552 flat angles C4'-P-C4' energy: -146.955 flat angles P-C4'-P energy: -83.850 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -766.524314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.524314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.524314 (E_RNA) where: Base-Base interactions energy: -258.212 where: short stacking energy: -231.830 Base-Backbone interact. energy: -2.145 local terms energy: -506.166502 where: bonds (distance) C4'-P energy: -129.716 bonds (distance) P-C4' energy: -142.216 flat angles C4'-P-C4' energy: -146.800 flat angles P-C4'-P energy: -86.552 tors. eta vs tors. theta energy: -0.883 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: 5 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -751.168728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.168728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.168728 (E_RNA) where: Base-Base interactions energy: -252.982 where: short stacking energy: -236.869 Base-Backbone interact. energy: -2.354 local terms energy: -495.832955 where: bonds (distance) C4'-P energy: -125.616 bonds (distance) P-C4' energy: -151.557 flat angles C4'-P-C4' energy: -139.686 flat angles P-C4'-P energy: -85.174 tors. eta vs tors. theta energy: 6.199 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: 3 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -608.033147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.033147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.033147 (E_RNA) where: Base-Base interactions energy: -175.155 where: short stacking energy: -147.889 Base-Backbone interact. energy: 0.172 local terms energy: -433.049873 where: bonds (distance) C4'-P energy: -143.140 bonds (distance) P-C4' energy: -136.557 flat angles C4'-P-C4' energy: -120.025 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: 18.354 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: 116 Temperature: 1.350000 Total energy: -541.221611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.221611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.221611 (E_RNA) where: Base-Base interactions energy: -180.364 where: short stacking energy: -166.755 Base-Backbone interact. energy: 1.824 local terms energy: -362.681821 where: bonds (distance) C4'-P energy: -117.848 bonds (distance) P-C4' energy: -114.647 flat angles C4'-P-C4' energy: -94.988 flat angles P-C4'-P energy: -65.168 tors. eta vs tors. theta energy: 29.970 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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1653.163891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.163891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.163891 (E_RNA) where: Base-Base interactions energy: -915.174 where: short stacking energy: -559.668 Base-Backbone interact. energy: -1.723 local terms energy: -736.267313 where: bonds (distance) C4'-P energy: -165.721 bonds (distance) P-C4' energy: -168.585 flat angles C4'-P-C4' energy: -179.537 flat angles P-C4'-P energy: -93.985 tors. eta vs tors. theta energy: -128.439 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: 117 Temperature: 0.964286 Total energy: -1347.399143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.399143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.399143 (E_RNA) where: Base-Base interactions energy: -648.703 where: short stacking energy: -520.488 Base-Backbone interact. energy: 5.348 local terms energy: -704.043550 where: bonds (distance) C4'-P energy: -157.620 bonds (distance) P-C4' energy: -144.239 flat angles C4'-P-C4' energy: -165.369 flat angles P-C4'-P energy: -101.606 tors. eta vs tors. theta energy: -135.210 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: 6 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -1149.795205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.795205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.795205 (E_RNA) where: Base-Base interactions energy: -521.790 where: short stacking energy: -364.672 Base-Backbone interact. energy: -0.730 local terms energy: -627.276098 where: bonds (distance) C4'-P energy: -140.703 bonds (distance) P-C4' energy: -161.754 flat angles C4'-P-C4' energy: -159.547 flat angles P-C4'-P energy: -113.323 tors. eta vs tors. theta energy: -51.950 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: 1 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -901.565016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.565016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.565016 (E_RNA) where: Base-Base interactions energy: -304.908 where: short stacking energy: -292.438 Base-Backbone interact. energy: -1.344 local terms energy: -595.312302 where: bonds (distance) C4'-P energy: -153.720 bonds (distance) P-C4' energy: -142.709 flat angles C4'-P-C4' energy: -165.602 flat angles P-C4'-P energy: -94.697 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -734.342274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.342274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.342274 (E_RNA) where: Base-Base interactions energy: -239.772 where: short stacking energy: -226.557 Base-Backbone interact. energy: 5.893 local terms energy: -500.463297 where: bonds (distance) C4'-P energy: -128.150 bonds (distance) P-C4' energy: -150.640 flat angles C4'-P-C4' energy: -133.325 flat angles P-C4'-P energy: -74.481 tors. eta vs tors. theta energy: -13.867 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: 5 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -735.490749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.490749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.490749 (E_RNA) where: Base-Base interactions energy: -265.466 where: short stacking energy: -225.296 Base-Backbone interact. energy: -2.765 local terms energy: -467.259938 where: bonds (distance) C4'-P energy: -132.225 bonds (distance) P-C4' energy: -140.470 flat angles C4'-P-C4' energy: -127.125 flat angles P-C4'-P energy: -66.522 tors. eta vs tors. theta energy: -0.917 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: 3 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -662.255384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.255384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.255384 (E_RNA) where: Base-Base interactions energy: -231.717 where: short stacking energy: -193.253 Base-Backbone interact. energy: -2.200 local terms energy: -428.337818 where: bonds (distance) C4'-P energy: -129.399 bonds (distance) P-C4' energy: -144.256 flat angles C4'-P-C4' energy: -106.581 flat angles P-C4'-P energy: -56.188 tors. eta vs tors. theta energy: 8.087 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: 117 Temperature: 1.350000 Total energy: -549.909727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.909727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.909727 (E_RNA) where: Base-Base interactions energy: -179.171 where: short stacking energy: -160.100 Base-Backbone interact. energy: 5.360 local terms energy: -376.099692 where: bonds (distance) C4'-P energy: -132.071 bonds (distance) P-C4' energy: -115.363 flat angles C4'-P-C4' energy: -93.691 flat angles P-C4'-P energy: -54.719 tors. eta vs tors. theta energy: 19.744 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: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1612.071214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.071214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.071214 (E_RNA) where: Base-Base interactions energy: -873.072 where: short stacking energy: -532.578 Base-Backbone interact. energy: -2.055 local terms energy: -736.944794 where: bonds (distance) C4'-P energy: -167.663 bonds (distance) P-C4' energy: -166.891 flat angles C4'-P-C4' energy: -162.981 flat angles P-C4'-P energy: -113.499 tors. eta vs tors. theta energy: -125.910 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: 118 Temperature: 0.964286 Total energy: -1363.053347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.053347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.053347 (E_RNA) where: Base-Base interactions energy: -681.332 where: short stacking energy: -502.786 Base-Backbone interact. energy: 1.472 local terms energy: -683.193578 where: bonds (distance) C4'-P energy: -146.035 bonds (distance) P-C4' energy: -162.330 flat angles C4'-P-C4' energy: -163.875 flat angles P-C4'-P energy: -88.467 tors. eta vs tors. theta energy: -122.486 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: 6 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -1131.714189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.714189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.714189 (E_RNA) where: Base-Base interactions energy: -522.280 where: short stacking energy: -390.758 Base-Backbone interact. energy: -0.827 local terms energy: -608.606561 where: bonds (distance) C4'-P energy: -138.126 bonds (distance) P-C4' energy: -167.713 flat angles C4'-P-C4' energy: -157.849 flat angles P-C4'-P energy: -86.391 tors. eta vs tors. theta energy: -58.527 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: 1 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -894.667819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.667819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.667819 (E_RNA) where: Base-Base interactions energy: -335.708 where: short stacking energy: -300.493 Base-Backbone interact. energy: -1.928 local terms energy: -557.031136 where: bonds (distance) C4'-P energy: -138.937 bonds (distance) P-C4' energy: -143.313 flat angles C4'-P-C4' energy: -139.561 flat angles P-C4'-P energy: -85.617 tors. eta vs tors. theta energy: -49.603 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: 118 Temperature: 1.157143 Total energy: -806.093806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.093806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.093806 (E_RNA) where: Base-Base interactions energy: -313.181 where: short stacking energy: -249.578 Base-Backbone interact. energy: 3.786 local terms energy: -496.698687 where: bonds (distance) C4'-P energy: -135.613 bonds (distance) P-C4' energy: -152.231 flat angles C4'-P-C4' energy: -126.876 flat angles P-C4'-P energy: -74.034 tors. eta vs tors. theta energy: -7.944 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: 4 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -716.809970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.809970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.809970 (E_RNA) where: Base-Base interactions energy: -253.070 where: short stacking energy: -204.850 Base-Backbone interact. energy: 2.667 local terms energy: -466.406377 where: bonds (distance) C4'-P energy: -121.453 bonds (distance) P-C4' energy: -140.048 flat angles C4'-P-C4' energy: -127.181 flat angles P-C4'-P energy: -75.576 tors. eta vs tors. theta energy: -2.148 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: 3 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -653.511258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.511258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.511258 (E_RNA) where: Base-Base interactions energy: -234.327 where: short stacking energy: -200.591 Base-Backbone interact. energy: -1.137 local terms energy: -418.047466 where: bonds (distance) C4'-P energy: -129.305 bonds (distance) P-C4' energy: -124.824 flat angles C4'-P-C4' energy: -115.257 flat angles P-C4'-P energy: -57.210 tors. eta vs tors. theta energy: 8.549 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: 118 Temperature: 1.350000 Total energy: -547.493357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.493357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.493357 (E_RNA) where: Base-Base interactions energy: -159.436 where: short stacking energy: -149.632 Base-Backbone interact. energy: 3.645 local terms energy: -391.702670 where: bonds (distance) C4'-P energy: -134.915 bonds (distance) P-C4' energy: -150.214 flat angles C4'-P-C4' energy: -81.744 flat angles P-C4'-P energy: -79.893 tors. eta vs tors. theta energy: 55.064 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: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1693.037631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.037631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.037631 (E_RNA) where: Base-Base interactions energy: -949.382 where: short stacking energy: -585.531 Base-Backbone interact. energy: -1.304 local terms energy: -742.351847 where: bonds (distance) C4'-P energy: -157.515 bonds (distance) P-C4' energy: -173.404 flat angles C4'-P-C4' energy: -173.399 flat angles P-C4'-P energy: -98.749 tors. eta vs tors. theta energy: -139.285 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: 119 Temperature: 0.964286 Total energy: -1321.549954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.549954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.549954 (E_RNA) where: Base-Base interactions energy: -665.414 where: short stacking energy: -500.412 Base-Backbone interact. energy: -2.826 local terms energy: -653.310703 where: bonds (distance) C4'-P energy: -134.933 bonds (distance) P-C4' energy: -169.908 flat angles C4'-P-C4' energy: -156.643 flat angles P-C4'-P energy: -95.295 tors. eta vs tors. theta energy: -96.531 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: 6 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -1185.936507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.936507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.936507 (E_RNA) where: Base-Base interactions energy: -546.880 where: short stacking energy: -393.581 Base-Backbone interact. energy: -2.749 local terms energy: -636.307175 where: bonds (distance) C4'-P energy: -155.932 bonds (distance) P-C4' energy: -159.871 flat angles C4'-P-C4' energy: -159.248 flat angles P-C4'-P energy: -96.736 tors. eta vs tors. theta energy: -64.521 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: 1 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -907.742858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.742858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.742858 (E_RNA) where: Base-Base interactions energy: -360.736 where: short stacking energy: -320.945 Base-Backbone interact. energy: 0.010 local terms energy: -547.017023 where: bonds (distance) C4'-P energy: -137.439 bonds (distance) P-C4' energy: -143.521 flat angles C4'-P-C4' energy: -150.862 flat angles P-C4'-P energy: -86.462 tors. eta vs tors. theta energy: -28.733 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: 119 Temperature: 1.157143 Total energy: -805.654339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.654339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.654339 (E_RNA) where: Base-Base interactions energy: -329.958 where: short stacking energy: -269.117 Base-Backbone interact. energy: 0.187 local terms energy: -475.882863 where: bonds (distance) C4'-P energy: -136.302 bonds (distance) P-C4' energy: -141.443 flat angles C4'-P-C4' energy: -111.915 flat angles P-C4'-P energy: -60.400 tors. eta vs tors. theta energy: -25.823 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: 4 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -761.568551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.568551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.568551 (E_RNA) where: Base-Base interactions energy: -267.679 where: short stacking energy: -240.280 Base-Backbone interact. energy: -4.273 local terms energy: -489.616511 where: bonds (distance) C4'-P energy: -138.422 bonds (distance) P-C4' energy: -143.742 flat angles C4'-P-C4' energy: -113.828 flat angles P-C4'-P energy: -93.135 tors. eta vs tors. theta energy: -0.489 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: 3 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -627.958561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.958561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.958561 (E_RNA) where: Base-Base interactions energy: -212.480 where: short stacking energy: -192.968 Base-Backbone interact. energy: 0.521 local terms energy: -415.999294 where: bonds (distance) C4'-P energy: -110.018 bonds (distance) P-C4' energy: -116.486 flat angles C4'-P-C4' energy: -112.719 flat angles P-C4'-P energy: -77.808 tors. eta vs tors. theta energy: 1.032 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: 119 Temperature: 1.350000 Total energy: -565.181463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.181463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.181463 (E_RNA) where: Base-Base interactions energy: -174.057 where: short stacking energy: -156.870 Base-Backbone interact. energy: 0.157 local terms energy: -391.281415 where: bonds (distance) C4'-P energy: -131.504 bonds (distance) P-C4' energy: -132.029 flat angles C4'-P-C4' energy: -97.711 flat angles P-C4'-P energy: -62.866 tors. eta vs tors. theta energy: 32.829 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: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1699.707114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.707114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.707114 (E_RNA) where: Base-Base interactions energy: -955.136 where: short stacking energy: -561.673 Base-Backbone interact. energy: -0.541 local terms energy: -744.029409 where: bonds (distance) C4'-P energy: -171.639 bonds (distance) P-C4' energy: -167.529 flat angles C4'-P-C4' energy: -171.811 flat angles P-C4'-P energy: -94.943 tors. eta vs tors. theta energy: -138.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -1314.365695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.365695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.365695 (E_RNA) where: Base-Base interactions energy: -663.519 where: short stacking energy: -478.740 Base-Backbone interact. energy: 1.364 local terms energy: -652.210491 where: bonds (distance) C4'-P energy: -166.226 bonds (distance) P-C4' energy: -161.461 flat angles C4'-P-C4' energy: -152.302 flat angles P-C4'-P energy: -90.600 tors. eta vs tors. theta energy: -81.621 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: 6 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -1184.436404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.436404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.436404 (E_RNA) where: Base-Base interactions energy: -565.697 where: short stacking energy: -381.222 Base-Backbone interact. energy: 1.507 local terms energy: -620.246861 where: bonds (distance) C4'-P energy: -135.425 bonds (distance) P-C4' energy: -161.955 flat angles C4'-P-C4' energy: -159.649 flat angles P-C4'-P energy: -96.630 tors. eta vs tors. theta energy: -66.588 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: 1 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -883.760877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.760877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.760877 (E_RNA) where: Base-Base interactions energy: -328.570 where: short stacking energy: -283.830 Base-Backbone interact. energy: -1.112 local terms energy: -554.079143 where: bonds (distance) C4'-P energy: -135.456 bonds (distance) P-C4' energy: -153.211 flat angles C4'-P-C4' energy: -144.986 flat angles P-C4'-P energy: -92.192 tors. eta vs tors. theta energy: -28.235 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: 120 Temperature: 1.157143 Total energy: -787.546243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.546243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.546243 (E_RNA) where: Base-Base interactions energy: -274.597 where: short stacking energy: -250.741 Base-Backbone interact. energy: 1.278 local terms energy: -514.227512 where: bonds (distance) C4'-P energy: -142.851 bonds (distance) P-C4' energy: -124.226 flat angles C4'-P-C4' energy: -137.640 flat angles P-C4'-P energy: -90.285 tors. eta vs tors. theta energy: -19.227 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: 4 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -707.225703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.225703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.225703 (E_RNA) where: Base-Base interactions energy: -245.068 where: short stacking energy: -235.619 Base-Backbone interact. energy: -0.556 local terms energy: -461.601719 where: bonds (distance) C4'-P energy: -131.245 bonds (distance) P-C4' energy: -151.450 flat angles C4'-P-C4' energy: -115.126 flat angles P-C4'-P energy: -60.819 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -604.311832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.311832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.311832 (E_RNA) where: Base-Base interactions energy: -184.495 where: short stacking energy: -167.175 Base-Backbone interact. energy: 3.787 local terms energy: -423.603573 where: bonds (distance) C4'-P energy: -132.008 bonds (distance) P-C4' energy: -142.467 flat angles C4'-P-C4' energy: -131.777 flat angles P-C4'-P energy: -78.834 tors. eta vs tors. theta energy: 61.483 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: 120 Temperature: 1.350000 Total energy: -534.378426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.378426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.378426 (E_RNA) where: Base-Base interactions energy: -146.817 where: short stacking energy: -129.660 Base-Backbone interact. energy: 2.881 local terms energy: -390.442074 where: bonds (distance) C4'-P energy: -126.419 bonds (distance) P-C4' energy: -139.082 flat angles C4'-P-C4' energy: -108.836 flat angles P-C4'-P energy: -53.003 tors. eta vs tors. theta energy: 36.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1722.779615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.779615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.779615 (E_RNA) where: Base-Base interactions energy: -966.373 where: short stacking energy: -583.236 Base-Backbone interact. energy: -3.909 local terms energy: -752.497107 where: bonds (distance) C4'-P energy: -154.678 bonds (distance) P-C4' energy: -176.281 flat angles C4'-P-C4' energy: -167.994 flat angles P-C4'-P energy: -117.932 tors. eta vs tors. theta energy: -135.612 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: 121 Temperature: 0.964286 Total energy: -1323.337789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.337789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.337789 (E_RNA) where: Base-Base interactions energy: -652.617 where: short stacking energy: -468.468 Base-Backbone interact. energy: 1.384 local terms energy: -672.103988 where: bonds (distance) C4'-P energy: -139.608 bonds (distance) P-C4' energy: -162.104 flat angles C4'-P-C4' energy: -158.740 flat angles P-C4'-P energy: -100.737 tors. eta vs tors. theta energy: -110.915 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: 6 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -1198.332031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.332031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.332031 (E_RNA) where: Base-Base interactions energy: -578.323 where: short stacking energy: -396.842 Base-Backbone interact. energy: -0.908 local terms energy: -619.101026 where: bonds (distance) C4'-P energy: -153.016 bonds (distance) P-C4' energy: -143.388 flat angles C4'-P-C4' energy: -151.007 flat angles P-C4'-P energy: -97.474 tors. eta vs tors. theta energy: -74.216 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: 1 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -855.414313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.414313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.414313 (E_RNA) where: Base-Base interactions energy: -317.408 where: short stacking energy: -287.861 Base-Backbone interact. energy: 1.969 local terms energy: -539.974815 where: bonds (distance) C4'-P energy: -150.345 bonds (distance) P-C4' energy: -142.245 flat angles C4'-P-C4' energy: -137.438 flat angles P-C4'-P energy: -74.319 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -805.048297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.048297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.048297 (E_RNA) where: Base-Base interactions energy: -281.352 where: short stacking energy: -255.886 Base-Backbone interact. energy: 2.109 local terms energy: -525.805185 where: bonds (distance) C4'-P energy: -138.976 bonds (distance) P-C4' energy: -146.910 flat angles C4'-P-C4' energy: -139.395 flat angles P-C4'-P energy: -81.942 tors. eta vs tors. theta energy: -18.582 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: 4 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -702.357559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.357559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.357559 (E_RNA) where: Base-Base interactions energy: -255.436 where: short stacking energy: -235.657 Base-Backbone interact. energy: -1.642 local terms energy: -445.279387 where: bonds (distance) C4'-P energy: -126.795 bonds (distance) P-C4' energy: -127.536 flat angles C4'-P-C4' energy: -115.761 flat angles P-C4'-P energy: -70.098 tors. eta vs tors. theta energy: -5.089 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: 3 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -598.858474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.858474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.858474 (E_RNA) where: Base-Base interactions energy: -197.725 where: short stacking energy: -177.227 Base-Backbone interact. energy: 3.659 local terms energy: -404.792504 where: bonds (distance) C4'-P energy: -121.793 bonds (distance) P-C4' energy: -139.985 flat angles C4'-P-C4' energy: -99.838 flat angles P-C4'-P energy: -69.623 tors. eta vs tors. theta energy: 26.447 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: 121 Temperature: 1.350000 Total energy: -578.358041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.358041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358041 (E_RNA) where: Base-Base interactions energy: -160.241 where: short stacking energy: -149.211 Base-Backbone interact. energy: 0.242 local terms energy: -418.359324 where: bonds (distance) C4'-P energy: -135.530 bonds (distance) P-C4' energy: -139.988 flat angles C4'-P-C4' energy: -115.355 flat angles P-C4'-P energy: -79.303 tors. eta vs tors. theta energy: 51.817 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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1750.543120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.543120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.543120 (E_RNA) where: Base-Base interactions energy: -1001.629 where: short stacking energy: -590.229 Base-Backbone interact. energy: -2.832 local terms energy: -746.082429 where: bonds (distance) C4'-P energy: -159.390 bonds (distance) P-C4' energy: -165.791 flat angles C4'-P-C4' energy: -166.663 flat angles P-C4'-P energy: -113.827 tors. eta vs tors. theta energy: -140.411 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: 122 Temperature: 0.964286 Total energy: -1320.080816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.080816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.080816 (E_RNA) where: Base-Base interactions energy: -653.977 where: short stacking energy: -504.500 Base-Backbone interact. energy: -0.438 local terms energy: -665.665919 where: bonds (distance) C4'-P energy: -145.042 bonds (distance) P-C4' energy: -154.806 flat angles C4'-P-C4' energy: -147.363 flat angles P-C4'-P energy: -86.284 tors. eta vs tors. theta energy: -132.170 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: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -1243.904968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.904968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.904968 (E_RNA) where: Base-Base interactions energy: -609.301 where: short stacking energy: -403.400 Base-Backbone interact. energy: 1.076 local terms energy: -635.679982 where: bonds (distance) C4'-P energy: -150.554 bonds (distance) P-C4' energy: -171.067 flat angles C4'-P-C4' energy: -139.019 flat angles P-C4'-P energy: -100.605 tors. eta vs tors. theta energy: -74.435 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: 1 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -904.368138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.368138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.368138 (E_RNA) where: Base-Base interactions energy: -356.193 where: short stacking energy: -319.521 Base-Backbone interact. energy: 3.256 local terms energy: -551.430812 where: bonds (distance) C4'-P energy: -139.181 bonds (distance) P-C4' energy: -170.525 flat angles C4'-P-C4' energy: -128.954 flat angles P-C4'-P energy: -80.437 tors. eta vs tors. theta energy: -32.334 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: 122 Temperature: 1.157143 Total energy: -778.080479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.080479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.080479 (E_RNA) where: Base-Base interactions energy: -281.639 where: short stacking energy: -243.423 Base-Backbone interact. energy: -1.971 local terms energy: -494.470760 where: bonds (distance) C4'-P energy: -142.986 bonds (distance) P-C4' energy: -152.273 flat angles C4'-P-C4' energy: -112.733 flat angles P-C4'-P energy: -81.907 tors. eta vs tors. theta energy: -4.571 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: 4 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -704.318384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.318384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.318384 (E_RNA) where: Base-Base interactions energy: -240.410 where: short stacking energy: -217.513 Base-Backbone interact. energy: 0.510 local terms energy: -464.418247 where: bonds (distance) C4'-P energy: -130.906 bonds (distance) P-C4' energy: -158.252 flat angles C4'-P-C4' energy: -131.196 flat angles P-C4'-P energy: -66.768 tors. eta vs tors. theta energy: 22.704 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: 122 Temperature: 1.285714 Total energy: -692.806744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.806744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.806744 (E_RNA) where: Base-Base interactions energy: -273.345 where: short stacking energy: -249.515 Base-Backbone interact. energy: 2.889 local terms energy: -422.350298 where: bonds (distance) C4'-P energy: -129.293 bonds (distance) P-C4' energy: -134.056 flat angles C4'-P-C4' energy: -135.233 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: 15.726 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: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -554.409944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.409944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.409944 (E_RNA) where: Base-Base interactions energy: -159.992 where: short stacking energy: -141.141 Base-Backbone interact. energy: 0.427 local terms energy: -394.844214 where: bonds (distance) C4'-P energy: -130.947 bonds (distance) P-C4' energy: -142.259 flat angles C4'-P-C4' energy: -104.978 flat angles P-C4'-P energy: -68.762 tors. eta vs tors. theta energy: 52.103 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: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1713.543479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.543479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.543479 (E_RNA) where: Base-Base interactions energy: -961.689 where: short stacking energy: -567.436 Base-Backbone interact. energy: -1.914 local terms energy: -749.940034 where: bonds (distance) C4'-P energy: -180.371 bonds (distance) P-C4' energy: -173.127 flat angles C4'-P-C4' energy: -175.897 flat angles P-C4'-P energy: -91.485 tors. eta vs tors. theta energy: -129.060 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: 123 Temperature: 0.964286 Total energy: -1292.477323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.477323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.477323 (E_RNA) where: Base-Base interactions energy: -608.006 where: short stacking energy: -459.424 Base-Backbone interact. energy: -1.013 local terms energy: -683.458143 where: bonds (distance) C4'-P energy: -157.031 bonds (distance) P-C4' energy: -171.647 flat angles C4'-P-C4' energy: -149.806 flat angles P-C4'-P energy: -96.310 tors. eta vs tors. theta energy: -108.664 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: 6 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -1214.852481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.852481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.852481 (E_RNA) where: Base-Base interactions energy: -634.742 where: short stacking energy: -433.000 Base-Backbone interact. energy: 1.341 local terms energy: -581.451948 where: bonds (distance) C4'-P energy: -132.974 bonds (distance) P-C4' energy: -155.753 flat angles C4'-P-C4' energy: -125.351 flat angles P-C4'-P energy: -93.172 tors. eta vs tors. theta energy: -74.202 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: 1 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -939.893945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.893945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.893945 (E_RNA) where: Base-Base interactions energy: -341.009 where: short stacking energy: -314.538 Base-Backbone interact. energy: -1.423 local terms energy: -597.461196 where: bonds (distance) C4'-P energy: -157.637 bonds (distance) P-C4' energy: -157.208 flat angles C4'-P-C4' energy: -138.429 flat angles P-C4'-P energy: -84.145 tors. eta vs tors. theta energy: -60.042 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: 123 Temperature: 1.157143 Total energy: -799.675291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.675291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.675291 (E_RNA) where: Base-Base interactions energy: -304.791 where: short stacking energy: -269.614 Base-Backbone interact. energy: 1.358 local terms energy: -496.242429 where: bonds (distance) C4'-P energy: -124.259 bonds (distance) P-C4' energy: -155.489 flat angles C4'-P-C4' energy: -129.504 flat angles P-C4'-P energy: -83.370 tors. eta vs tors. theta energy: -3.621 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: 4 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -689.099548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.099548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.099548 (E_RNA) where: Base-Base interactions energy: -231.259 where: short stacking energy: -222.015 Base-Backbone interact. energy: -0.557 local terms energy: -457.283608 where: bonds (distance) C4'-P energy: -136.512 bonds (distance) P-C4' energy: -139.549 flat angles C4'-P-C4' energy: -124.219 flat angles P-C4'-P energy: -77.981 tors. eta vs tors. theta energy: 20.977 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: 123 Temperature: 1.285714 Total energy: -641.271227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.271227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.271227 (E_RNA) where: Base-Base interactions energy: -236.312 where: short stacking energy: -219.130 Base-Backbone interact. energy: 9.155 local terms energy: -414.113745 where: bonds (distance) C4'-P energy: -129.954 bonds (distance) P-C4' energy: -147.702 flat angles C4'-P-C4' energy: -98.688 flat angles P-C4'-P energy: -45.061 tors. eta vs tors. theta energy: 7.291 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: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -556.772139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.772139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.772139 (E_RNA) where: Base-Base interactions energy: -190.074 where: short stacking energy: -155.296 Base-Backbone interact. energy: 1.146 local terms energy: -367.843905 where: bonds (distance) C4'-P energy: -122.688 bonds (distance) P-C4' energy: -126.687 flat angles C4'-P-C4' energy: -115.481 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: 38.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1709.515809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.515809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.515809 (E_RNA) where: Base-Base interactions energy: -940.575 where: short stacking energy: -547.245 Base-Backbone interact. energy: -2.362 local terms energy: -766.578650 where: bonds (distance) C4'-P energy: -177.154 bonds (distance) P-C4' energy: -163.394 flat angles C4'-P-C4' energy: -169.430 flat angles P-C4'-P energy: -118.878 tors. eta vs tors. theta energy: -137.723 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: 124 Temperature: 0.964286 Total energy: -1300.413426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.413426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.413426 (E_RNA) where: Base-Base interactions energy: -630.761 where: short stacking energy: -485.161 Base-Backbone interact. energy: 4.783 local terms energy: -674.435574 where: bonds (distance) C4'-P energy: -172.098 bonds (distance) P-C4' energy: -159.115 flat angles C4'-P-C4' energy: -153.213 flat angles P-C4'-P energy: -104.763 tors. eta vs tors. theta energy: -85.246 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: 6 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -1258.034088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.034088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.034088 (E_RNA) where: Base-Base interactions energy: -579.638 where: short stacking energy: -399.726 Base-Backbone interact. energy: 0.559 local terms energy: -678.954513 where: bonds (distance) C4'-P energy: -152.524 bonds (distance) P-C4' energy: -168.309 flat angles C4'-P-C4' energy: -164.386 flat angles P-C4'-P energy: -111.703 tors. eta vs tors. theta energy: -82.032 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: 1 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -921.659506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.659506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.659506 (E_RNA) where: Base-Base interactions energy: -367.295 where: short stacking energy: -342.540 Base-Backbone interact. energy: -1.436 local terms energy: -552.928673 where: bonds (distance) C4'-P energy: -157.106 bonds (distance) P-C4' energy: -135.485 flat angles C4'-P-C4' energy: -112.952 flat angles P-C4'-P energy: -89.830 tors. eta vs tors. theta energy: -57.556 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: 124 Temperature: 1.157143 Total energy: -781.211412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.211412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.211412 (E_RNA) where: Base-Base interactions energy: -282.500 where: short stacking energy: -258.305 Base-Backbone interact. energy: -3.371 local terms energy: -495.340535 where: bonds (distance) C4'-P energy: -138.098 bonds (distance) P-C4' energy: -150.958 flat angles C4'-P-C4' energy: -119.114 flat angles P-C4'-P energy: -83.782 tors. eta vs tors. theta energy: -3.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -697.370461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.370461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.370461 (E_RNA) where: Base-Base interactions energy: -211.217 where: short stacking energy: -189.920 Base-Backbone interact. energy: 2.639 local terms energy: -488.792254 where: bonds (distance) C4'-P energy: -146.043 bonds (distance) P-C4' energy: -133.127 flat angles C4'-P-C4' energy: -117.243 flat angles P-C4'-P energy: -92.044 tors. eta vs tors. theta energy: -0.335 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: 124 Temperature: 1.285714 Total energy: -610.957832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.957832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.957832 (E_RNA) where: Base-Base interactions energy: -185.617 where: short stacking energy: -162.126 Base-Backbone interact. energy: -1.942 local terms energy: -423.398409 where: bonds (distance) C4'-P energy: -134.081 bonds (distance) P-C4' energy: -156.318 flat angles C4'-P-C4' energy: -80.226 flat angles P-C4'-P energy: -76.430 tors. eta vs tors. theta energy: 23.658 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: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -560.827357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.827357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.827357 (E_RNA) where: Base-Base interactions energy: -195.452 where: short stacking energy: -164.249 Base-Backbone interact. energy: 1.214 local terms energy: -366.589059 where: bonds (distance) C4'-P energy: -100.789 bonds (distance) P-C4' energy: -146.468 flat angles C4'-P-C4' energy: -92.308 flat angles P-C4'-P energy: -52.092 tors. eta vs tors. theta energy: 25.067 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: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1734.130767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.130767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.130767 (E_RNA) where: Base-Base interactions energy: -1003.316 where: short stacking energy: -591.502 Base-Backbone interact. energy: -1.147 local terms energy: -729.667477 where: bonds (distance) C4'-P energy: -160.862 bonds (distance) P-C4' energy: -160.371 flat angles C4'-P-C4' energy: -167.487 flat angles P-C4'-P energy: -112.335 tors. eta vs tors. theta energy: -128.612 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: 125 Temperature: 0.964286 Total energy: -1307.850093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.850093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.850093 (E_RNA) where: Base-Base interactions energy: -629.368 where: short stacking energy: -472.030 Base-Backbone interact. energy: 3.572 local terms energy: -682.054443 where: bonds (distance) C4'-P energy: -147.432 bonds (distance) P-C4' energy: -155.951 flat angles C4'-P-C4' energy: -169.502 flat angles P-C4'-P energy: -108.821 tors. eta vs tors. theta energy: -100.349 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: 6 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -1186.902748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.902748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.902748 (E_RNA) where: Base-Base interactions energy: -589.649 where: short stacking energy: -400.869 Base-Backbone interact. energy: 2.871 local terms energy: -600.124682 where: bonds (distance) C4'-P energy: -125.926 bonds (distance) P-C4' energy: -151.907 flat angles C4'-P-C4' energy: -148.523 flat angles P-C4'-P energy: -98.494 tors. eta vs tors. theta energy: -75.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -960.054372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.054372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.054372 (E_RNA) where: Base-Base interactions energy: -370.073 where: short stacking energy: -328.679 Base-Backbone interact. energy: -0.421 local terms energy: -589.560367 where: bonds (distance) C4'-P energy: -135.211 bonds (distance) P-C4' energy: -157.149 flat angles C4'-P-C4' energy: -140.272 flat angles P-C4'-P energy: -105.930 tors. eta vs tors. theta energy: -50.998 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: 125 Temperature: 1.157143 Total energy: -746.611695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.611695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.611695 (E_RNA) where: Base-Base interactions energy: -247.026 where: short stacking energy: -228.894 Base-Backbone interact. energy: -1.099 local terms energy: -498.487508 where: bonds (distance) C4'-P energy: -128.406 bonds (distance) P-C4' energy: -154.493 flat angles C4'-P-C4' energy: -126.592 flat angles P-C4'-P energy: -93.797 tors. eta vs tors. theta energy: 4.800 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: 4 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -730.753775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.753775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.753775 (E_RNA) where: Base-Base interactions energy: -247.312 where: short stacking energy: -222.271 Base-Backbone interact. energy: 5.773 local terms energy: -489.214434 where: bonds (distance) C4'-P energy: -118.874 bonds (distance) P-C4' energy: -155.915 flat angles C4'-P-C4' energy: -128.474 flat angles P-C4'-P energy: -67.677 tors. eta vs tors. theta energy: -18.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -634.466286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.466286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.466286 (E_RNA) where: Base-Base interactions energy: -219.622 where: short stacking energy: -183.846 Base-Backbone interact. energy: 6.941 local terms energy: -421.785799 where: bonds (distance) C4'-P energy: -110.804 bonds (distance) P-C4' energy: -132.862 flat angles C4'-P-C4' energy: -126.949 flat angles P-C4'-P energy: -79.888 tors. eta vs tors. theta energy: 28.718 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: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -570.426876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.426876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.426876 (E_RNA) where: Base-Base interactions energy: -161.024 where: short stacking energy: -151.817 Base-Backbone interact. energy: 0.457 local terms energy: -409.859963 where: bonds (distance) C4'-P energy: -143.456 bonds (distance) P-C4' energy: -144.641 flat angles C4'-P-C4' energy: -101.293 flat angles P-C4'-P energy: -53.273 tors. eta vs tors. theta energy: 32.802 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: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1746.032615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.032615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.032615 (E_RNA) where: Base-Base interactions energy: -1005.916 where: short stacking energy: -607.632 Base-Backbone interact. energy: -2.453 local terms energy: -737.663469 where: bonds (distance) C4'-P energy: -149.932 bonds (distance) P-C4' energy: -171.752 flat angles C4'-P-C4' energy: -166.286 flat angles P-C4'-P energy: -97.670 tors. eta vs tors. theta energy: -152.023 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: 126 Temperature: 0.964286 Total energy: -1315.477084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.477084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.477084 (E_RNA) where: Base-Base interactions energy: -618.196 where: short stacking energy: -471.389 Base-Backbone interact. energy: -3.577 local terms energy: -693.703877 where: bonds (distance) C4'-P energy: -156.424 bonds (distance) P-C4' energy: -164.267 flat angles C4'-P-C4' energy: -154.798 flat angles P-C4'-P energy: -125.014 tors. eta vs tors. theta energy: -93.201 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: 6 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -1165.752355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.752355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.752355 (E_RNA) where: Base-Base interactions energy: -534.204 where: short stacking energy: -362.401 Base-Backbone interact. energy: 2.299 local terms energy: -633.847586 where: bonds (distance) C4'-P energy: -154.658 bonds (distance) P-C4' energy: -166.777 flat angles C4'-P-C4' energy: -147.112 flat angles P-C4'-P energy: -100.088 tors. eta vs tors. theta energy: -65.212 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: 1 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -889.916874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.916874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.916874 (E_RNA) where: Base-Base interactions energy: -341.136 where: short stacking energy: -300.631 Base-Backbone interact. energy: 0.691 local terms energy: -549.472245 where: bonds (distance) C4'-P energy: -155.504 bonds (distance) P-C4' energy: -142.959 flat angles C4'-P-C4' energy: -153.254 flat angles P-C4'-P energy: -67.093 tors. eta vs tors. theta energy: -30.662 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: 126 Temperature: 1.157143 Total energy: -763.804962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.804962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.804962 (E_RNA) where: Base-Base interactions energy: -295.605 where: short stacking energy: -247.335 Base-Backbone interact. energy: -0.413 local terms energy: -467.787240 where: bonds (distance) C4'-P energy: -123.150 bonds (distance) P-C4' energy: -149.572 flat angles C4'-P-C4' energy: -108.390 flat angles P-C4'-P energy: -84.035 tors. eta vs tors. theta energy: -2.639 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: 4 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -688.948729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.948729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.948729 (E_RNA) where: Base-Base interactions energy: -258.003 where: short stacking energy: -201.991 Base-Backbone interact. energy: -1.624 local terms energy: -429.321522 where: bonds (distance) C4'-P energy: -118.430 bonds (distance) P-C4' energy: -155.147 flat angles C4'-P-C4' energy: -114.127 flat angles P-C4'-P energy: -56.483 tors. eta vs tors. theta energy: 14.866 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: 3 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -575.854549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.854549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.854549 (E_RNA) where: Base-Base interactions energy: -187.653 where: short stacking energy: -152.551 Base-Backbone interact. energy: -1.153 local terms energy: -387.048423 where: bonds (distance) C4'-P energy: -128.166 bonds (distance) P-C4' energy: -143.046 flat angles C4'-P-C4' energy: -105.682 flat angles P-C4'-P energy: -43.648 tors. eta vs tors. theta energy: 33.493 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: 126 Temperature: 1.350000 Total energy: -564.495373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.495373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.495373 (E_RNA) where: Base-Base interactions energy: -189.954 where: short stacking energy: -150.724 Base-Backbone interact. energy: 0.101 local terms energy: -374.641768 where: bonds (distance) C4'-P energy: -131.977 bonds (distance) P-C4' energy: -132.277 flat angles C4'-P-C4' energy: -112.792 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: 42.283 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: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1734.302594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.302594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.302594 (E_RNA) where: Base-Base interactions energy: -1001.058 where: short stacking energy: -608.484 Base-Backbone interact. energy: -2.810 local terms energy: -730.434643 where: bonds (distance) C4'-P energy: -164.209 bonds (distance) P-C4' energy: -170.087 flat angles C4'-P-C4' energy: -165.208 flat angles P-C4'-P energy: -105.533 tors. eta vs tors. theta energy: -125.397 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: 127 Temperature: 0.964286 Total energy: -1320.295750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.295750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.295750 (E_RNA) where: Base-Base interactions energy: -620.061 where: short stacking energy: -484.867 Base-Backbone interact. energy: -1.960 local terms energy: -698.274715 where: bonds (distance) C4'-P energy: -161.756 bonds (distance) P-C4' energy: -169.604 flat angles C4'-P-C4' energy: -163.017 flat angles P-C4'-P energy: -104.290 tors. eta vs tors. theta energy: -99.608 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: 6 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -1181.617944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.617944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.617944 (E_RNA) where: Base-Base interactions energy: -543.083 where: short stacking energy: -389.962 Base-Backbone interact. energy: -1.484 local terms energy: -637.050667 where: bonds (distance) C4'-P energy: -161.442 bonds (distance) P-C4' energy: -158.752 flat angles C4'-P-C4' energy: -148.598 flat angles P-C4'-P energy: -95.633 tors. eta vs tors. theta energy: -72.626 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: 1 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -899.692220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.692220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.692220 (E_RNA) where: Base-Base interactions energy: -337.992 where: short stacking energy: -282.751 Base-Backbone interact. energy: 0.147 local terms energy: -561.847220 where: bonds (distance) C4'-P energy: -143.494 bonds (distance) P-C4' energy: -138.375 flat angles C4'-P-C4' energy: -142.793 flat angles P-C4'-P energy: -105.180 tors. eta vs tors. theta energy: -32.006 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: 127 Temperature: 1.157143 Total energy: -782.552128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.552128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.552128 (E_RNA) where: Base-Base interactions energy: -257.419 where: short stacking energy: -212.495 Base-Backbone interact. energy: -1.293 local terms energy: -523.839526 where: bonds (distance) C4'-P energy: -150.784 bonds (distance) P-C4' energy: -154.046 flat angles C4'-P-C4' energy: -137.179 flat angles P-C4'-P energy: -75.268 tors. eta vs tors. theta energy: -6.563 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: 4 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -689.495500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.495500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.495500 (E_RNA) where: Base-Base interactions energy: -250.489 where: short stacking energy: -196.657 Base-Backbone interact. energy: -2.495 local terms energy: -436.511281 where: bonds (distance) C4'-P energy: -133.490 bonds (distance) P-C4' energy: -140.959 flat angles C4'-P-C4' energy: -113.458 flat angles P-C4'-P energy: -73.696 tors. eta vs tors. theta energy: 25.091 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: 3 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -583.677603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.677603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.677603 (E_RNA) where: Base-Base interactions energy: -187.281 where: short stacking energy: -167.816 Base-Backbone interact. energy: 0.909 local terms energy: -397.306479 where: bonds (distance) C4'-P energy: -121.398 bonds (distance) P-C4' energy: -134.558 flat angles C4'-P-C4' energy: -121.778 flat angles P-C4'-P energy: -49.651 tors. eta vs tors. theta energy: 30.077 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: 127 Temperature: 1.350000 Total energy: -552.777960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.777960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.777960 (E_RNA) where: Base-Base interactions energy: -159.137 where: short stacking energy: -136.145 Base-Backbone interact. energy: -3.380 local terms energy: -390.261592 where: bonds (distance) C4'-P energy: -118.053 bonds (distance) P-C4' energy: -135.681 flat angles C4'-P-C4' energy: -104.042 flat angles P-C4'-P energy: -70.410 tors. eta vs tors. theta energy: 37.925 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: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1692.191676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.191676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.191676 (E_RNA) where: Base-Base interactions energy: -959.579 where: short stacking energy: -559.894 Base-Backbone interact. energy: -1.182 local terms energy: -731.430887 where: bonds (distance) C4'-P energy: -160.936 bonds (distance) P-C4' energy: -160.532 flat angles C4'-P-C4' energy: -171.862 flat angles P-C4'-P energy: -110.405 tors. eta vs tors. theta energy: -127.697 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: 128 Temperature: 0.964286 Total energy: -1281.644237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.644237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.644237 (E_RNA) where: Base-Base interactions energy: -603.724 where: short stacking energy: -434.521 Base-Backbone interact. energy: -0.918 local terms energy: -677.002704 where: bonds (distance) C4'-P energy: -154.542 bonds (distance) P-C4' energy: -168.020 flat angles C4'-P-C4' energy: -165.487 flat angles P-C4'-P energy: -96.253 tors. eta vs tors. theta energy: -92.700 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: 6 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -1133.289190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.289190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.289190 (E_RNA) where: Base-Base interactions energy: -554.966 where: short stacking energy: -368.222 Base-Backbone interact. energy: -2.609 local terms energy: -575.714440 where: bonds (distance) C4'-P energy: -128.985 bonds (distance) P-C4' energy: -147.063 flat angles C4'-P-C4' energy: -137.043 flat angles P-C4'-P energy: -87.771 tors. eta vs tors. theta energy: -74.853 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: 1 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -926.247097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.247097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.247097 (E_RNA) where: Base-Base interactions energy: -335.971 where: short stacking energy: -280.742 Base-Backbone interact. energy: -1.235 local terms energy: -589.040561 where: bonds (distance) C4'-P energy: -145.837 bonds (distance) P-C4' energy: -169.456 flat angles C4'-P-C4' energy: -143.651 flat angles P-C4'-P energy: -93.015 tors. eta vs tors. theta energy: -37.081 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: 128 Temperature: 1.157143 Total energy: -791.901066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.901066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.901066 (E_RNA) where: Base-Base interactions energy: -300.932 where: short stacking energy: -256.008 Base-Backbone interact. energy: 0.301 local terms energy: -491.269826 where: bonds (distance) C4'-P energy: -127.694 bonds (distance) P-C4' energy: -138.252 flat angles C4'-P-C4' energy: -150.032 flat angles P-C4'-P energy: -83.389 tors. eta vs tors. theta energy: 8.097 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: 4 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -680.822946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.822946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.822946 (E_RNA) where: Base-Base interactions energy: -205.988 where: short stacking energy: -180.888 Base-Backbone interact. energy: 4.167 local terms energy: -479.002148 where: bonds (distance) C4'-P energy: -137.371 bonds (distance) P-C4' energy: -132.709 flat angles C4'-P-C4' energy: -135.370 flat angles P-C4'-P energy: -80.985 tors. eta vs tors. theta energy: 7.433 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: 128 Temperature: 1.285714 Total energy: -606.819117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.819117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.819117 (E_RNA) where: Base-Base interactions energy: -198.173 where: short stacking energy: -164.668 Base-Backbone interact. energy: 0.345 local terms energy: -408.991234 where: bonds (distance) C4'-P energy: -122.088 bonds (distance) P-C4' energy: -156.806 flat angles C4'-P-C4' energy: -104.458 flat angles P-C4'-P energy: -45.035 tors. eta vs tors. theta energy: 19.396 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: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -572.740884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.740884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.740884 (E_RNA) where: Base-Base interactions energy: -197.571 where: short stacking energy: -183.462 Base-Backbone interact. energy: -1.447 local terms energy: -373.722488 where: bonds (distance) C4'-P energy: -109.664 bonds (distance) P-C4' energy: -126.500 flat angles C4'-P-C4' energy: -100.827 flat angles P-C4'-P energy: -65.424 tors. eta vs tors. theta energy: 28.692 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: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1729.813947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.813947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.813947 (E_RNA) where: Base-Base interactions energy: -1011.931 where: short stacking energy: -576.684 Base-Backbone interact. energy: -1.209 local terms energy: -716.673973 where: bonds (distance) C4'-P energy: -167.535 bonds (distance) P-C4' energy: -157.565 flat angles C4'-P-C4' energy: -149.615 flat angles P-C4'-P energy: -110.858 tors. eta vs tors. theta energy: -131.102 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: 129 Temperature: 0.964286 Total energy: -1270.396207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.396207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.396207 (E_RNA) where: Base-Base interactions energy: -616.502 where: short stacking energy: -455.255 Base-Backbone interact. energy: -0.977 local terms energy: -652.916416 where: bonds (distance) C4'-P energy: -160.658 bonds (distance) P-C4' energy: -154.800 flat angles C4'-P-C4' energy: -149.434 flat angles P-C4'-P energy: -96.882 tors. eta vs tors. theta energy: -91.143 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: 6 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -1188.498701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.498701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.498701 (E_RNA) where: Base-Base interactions energy: -533.014 where: short stacking energy: -395.511 Base-Backbone interact. energy: -0.813 local terms energy: -654.671245 where: bonds (distance) C4'-P energy: -166.211 bonds (distance) P-C4' energy: -165.805 flat angles C4'-P-C4' energy: -141.777 flat angles P-C4'-P energy: -101.973 tors. eta vs tors. theta energy: -78.905 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: 1 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -905.433379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.433379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.433379 (E_RNA) where: Base-Base interactions energy: -371.866 where: short stacking energy: -314.469 Base-Backbone interact. energy: -0.943 local terms energy: -532.623647 where: bonds (distance) C4'-P energy: -124.124 bonds (distance) P-C4' energy: -162.381 flat angles C4'-P-C4' energy: -134.527 flat angles P-C4'-P energy: -75.690 tors. eta vs tors. theta energy: -35.901 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: 129 Temperature: 1.157143 Total energy: -856.438808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.438808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.438808 (E_RNA) where: Base-Base interactions energy: -329.975 where: short stacking energy: -304.572 Base-Backbone interact. energy: -1.599 local terms energy: -524.864743 where: bonds (distance) C4'-P energy: -142.865 bonds (distance) P-C4' energy: -141.463 flat angles C4'-P-C4' energy: -135.703 flat angles P-C4'-P energy: -58.085 tors. eta vs tors. theta energy: -46.749 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: 4 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -778.920442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.920442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.920442 (E_RNA) where: Base-Base interactions energy: -297.068 where: short stacking energy: -267.760 Base-Backbone interact. energy: -0.708 local terms energy: -481.144527 where: bonds (distance) C4'-P energy: -125.111 bonds (distance) P-C4' energy: -141.828 flat angles C4'-P-C4' energy: -131.047 flat angles P-C4'-P energy: -64.273 tors. eta vs tors. theta energy: -18.886 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: 129 Temperature: 1.285714 Total energy: -627.219261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.219261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.219261 (E_RNA) where: Base-Base interactions energy: -182.605 where: short stacking energy: -171.341 Base-Backbone interact. energy: 2.122 local terms energy: -446.735909 where: bonds (distance) C4'-P energy: -120.272 bonds (distance) P-C4' energy: -141.005 flat angles C4'-P-C4' energy: -125.232 flat angles P-C4'-P energy: -66.321 tors. eta vs tors. theta energy: 6.094 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: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -549.795739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.795739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.795739 (E_RNA) where: Base-Base interactions energy: -169.962 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.618 local terms energy: -379.215605 where: bonds (distance) C4'-P energy: -130.255 bonds (distance) P-C4' energy: -136.902 flat angles C4'-P-C4' energy: -112.316 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: 28.725 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: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1684.242924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.242924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.242924 (E_RNA) where: Base-Base interactions energy: -980.920 where: short stacking energy: -551.338 Base-Backbone interact. energy: -4.060 local terms energy: -699.263575 where: bonds (distance) C4'-P energy: -155.014 bonds (distance) P-C4' energy: -170.416 flat angles C4'-P-C4' energy: -152.270 flat angles P-C4'-P energy: -95.956 tors. eta vs tors. theta energy: -125.609 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: 130 Temperature: 0.964286 Total energy: -1265.809446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.809446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.809446 (E_RNA) where: Base-Base interactions energy: -594.614 where: short stacking energy: -436.097 Base-Backbone interact. energy: -2.495 local terms energy: -668.700791 where: bonds (distance) C4'-P energy: -159.952 bonds (distance) P-C4' energy: -153.155 flat angles C4'-P-C4' energy: -163.642 flat angles P-C4'-P energy: -99.602 tors. eta vs tors. theta energy: -92.350 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: 6 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -1263.482334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.482334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.482334 (E_RNA) where: Base-Base interactions energy: -603.708 where: short stacking energy: -436.569 Base-Backbone interact. energy: -3.211 local terms energy: -656.563340 where: bonds (distance) C4'-P energy: -146.978 bonds (distance) P-C4' energy: -146.657 flat angles C4'-P-C4' energy: -163.872 flat angles P-C4'-P energy: -106.361 tors. eta vs tors. theta energy: -92.694 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: 1 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -912.167363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.167363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.167363 (E_RNA) where: Base-Base interactions energy: -350.068 where: short stacking energy: -301.811 Base-Backbone interact. energy: -0.070 local terms energy: -562.028740 where: bonds (distance) C4'-P energy: -146.416 bonds (distance) P-C4' energy: -156.837 flat angles C4'-P-C4' energy: -123.360 flat angles P-C4'-P energy: -92.332 tors. eta vs tors. theta energy: -43.083 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: 130 Temperature: 1.157143 Total energy: -819.203951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.203951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.203951 (E_RNA) where: Base-Base interactions energy: -316.427 where: short stacking energy: -292.779 Base-Backbone interact. energy: -1.286 local terms energy: -501.490992 where: bonds (distance) C4'-P energy: -127.415 bonds (distance) P-C4' energy: -143.915 flat angles C4'-P-C4' energy: -133.133 flat angles P-C4'-P energy: -71.920 tors. eta vs tors. theta energy: -25.108 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: 4 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -742.131276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.131276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.131276 (E_RNA) where: Base-Base interactions energy: -266.940 where: short stacking energy: -242.982 Base-Backbone interact. energy: -0.387 local terms energy: -474.803848 where: bonds (distance) C4'-P energy: -124.481 bonds (distance) P-C4' energy: -148.056 flat angles C4'-P-C4' energy: -117.516 flat angles P-C4'-P energy: -69.711 tors. eta vs tors. theta energy: -15.039 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: 130 Temperature: 1.285714 Total energy: -639.692004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.692004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.692004 (E_RNA) where: Base-Base interactions energy: -202.579 where: short stacking energy: -174.468 Base-Backbone interact. energy: -0.413 local terms energy: -436.699507 where: bonds (distance) C4'-P energy: -142.437 bonds (distance) P-C4' energy: -128.116 flat angles C4'-P-C4' energy: -120.092 flat angles P-C4'-P energy: -68.052 tors. eta vs tors. theta energy: 21.998 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: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -544.324319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.324319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.324319 (E_RNA) where: Base-Base interactions energy: -160.961 where: short stacking energy: -151.005 Base-Backbone interact. energy: 11.691 local terms energy: -395.054823 where: bonds (distance) C4'-P energy: -137.856 bonds (distance) P-C4' energy: -163.756 flat angles C4'-P-C4' energy: -108.409 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: 59.904 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: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1716.645150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.645150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.645150 (E_RNA) where: Base-Base interactions energy: -990.394 where: short stacking energy: -555.887 Base-Backbone interact. energy: -2.877 local terms energy: -723.373882 where: bonds (distance) C4'-P energy: -150.247 bonds (distance) P-C4' energy: -162.363 flat angles C4'-P-C4' energy: -172.630 flat angles P-C4'-P energy: -104.911 tors. eta vs tors. theta energy: -133.223 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: 131 Temperature: 0.964286 Total energy: -1231.380075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.380075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.380075 (E_RNA) where: Base-Base interactions energy: -596.875 where: short stacking energy: -447.135 Base-Backbone interact. energy: 2.221 local terms energy: -636.725597 where: bonds (distance) C4'-P energy: -153.835 bonds (distance) P-C4' energy: -158.293 flat angles C4'-P-C4' energy: -152.709 flat angles P-C4'-P energy: -79.713 tors. eta vs tors. theta energy: -92.175 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: 6 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -1174.184876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.184876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.184876 (E_RNA) where: Base-Base interactions energy: -581.424 where: short stacking energy: -404.210 Base-Backbone interact. energy: -1.667 local terms energy: -591.094220 where: bonds (distance) C4'-P energy: -157.369 bonds (distance) P-C4' energy: -158.122 flat angles C4'-P-C4' energy: -128.053 flat angles P-C4'-P energy: -91.877 tors. eta vs tors. theta energy: -55.674 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: 1 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -946.014462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.014462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.014462 (E_RNA) where: Base-Base interactions energy: -397.925 where: short stacking energy: -351.049 Base-Backbone interact. energy: 4.747 local terms energy: -552.835711 where: bonds (distance) C4'-P energy: -147.126 bonds (distance) P-C4' energy: -141.393 flat angles C4'-P-C4' energy: -123.799 flat angles P-C4'-P energy: -90.156 tors. eta vs tors. theta energy: -50.361 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: 131 Temperature: 1.157143 Total energy: -811.139364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.139364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.139364 (E_RNA) where: Base-Base interactions energy: -286.951 where: short stacking energy: -273.488 Base-Backbone interact. energy: -1.723 local terms energy: -522.465104 where: bonds (distance) C4'-P energy: -138.997 bonds (distance) P-C4' energy: -167.927 flat angles C4'-P-C4' energy: -112.220 flat angles P-C4'-P energy: -79.154 tors. eta vs tors. theta energy: -24.166 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: 4 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -713.942787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.942787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.942787 (E_RNA) where: Base-Base interactions energy: -240.423 where: short stacking energy: -236.395 Base-Backbone interact. energy: 3.310 local terms energy: -476.829756 where: bonds (distance) C4'-P energy: -150.580 bonds (distance) P-C4' energy: -134.493 flat angles C4'-P-C4' energy: -118.136 flat angles P-C4'-P energy: -64.690 tors. eta vs tors. theta energy: -8.931 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: 131 Temperature: 1.285714 Total energy: -659.584033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.584033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.584033 (E_RNA) where: Base-Base interactions energy: -223.206 where: short stacking energy: -193.855 Base-Backbone interact. energy: 0.218 local terms energy: -436.595939 where: bonds (distance) C4'-P energy: -120.747 bonds (distance) P-C4' energy: -144.996 flat angles C4'-P-C4' energy: -114.870 flat angles P-C4'-P energy: -64.288 tors. eta vs tors. theta energy: 8.306 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: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -566.655112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.655112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.655112 (E_RNA) where: Base-Base interactions energy: -189.005 where: short stacking energy: -172.390 Base-Backbone interact. energy: -2.970 local terms energy: -374.680331 where: bonds (distance) C4'-P energy: -132.359 bonds (distance) P-C4' energy: -109.167 flat angles C4'-P-C4' energy: -100.230 flat angles P-C4'-P energy: -56.019 tors. eta vs tors. theta energy: 23.094 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: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1764.475635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.475635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.475635 (E_RNA) where: Base-Base interactions energy: -1030.320 where: short stacking energy: -588.417 Base-Backbone interact. energy: -2.873 local terms energy: -731.282668 where: bonds (distance) C4'-P energy: -144.610 bonds (distance) P-C4' energy: -156.918 flat angles C4'-P-C4' energy: -172.357 flat angles P-C4'-P energy: -110.033 tors. eta vs tors. theta energy: -147.365 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: 132 Temperature: 0.964286 Total energy: -1239.721725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.721725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.721725 (E_RNA) where: Base-Base interactions energy: -589.529 where: short stacking energy: -455.756 Base-Backbone interact. energy: -2.607 local terms energy: -647.585640 where: bonds (distance) C4'-P energy: -148.494 bonds (distance) P-C4' energy: -162.170 flat angles C4'-P-C4' energy: -156.992 flat angles P-C4'-P energy: -97.003 tors. eta vs tors. theta energy: -82.928 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: 6 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -1168.017471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.017471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.017471 (E_RNA) where: Base-Base interactions energy: -566.944 where: short stacking energy: -384.292 Base-Backbone interact. energy: 3.143 local terms energy: -604.216078 where: bonds (distance) C4'-P energy: -155.379 bonds (distance) P-C4' energy: -146.705 flat angles C4'-P-C4' energy: -142.958 flat angles P-C4'-P energy: -104.462 tors. eta vs tors. theta energy: -54.713 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: 1 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -927.731704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.731704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.731704 (E_RNA) where: Base-Base interactions energy: -365.453 where: short stacking energy: -309.651 Base-Backbone interact. energy: 2.591 local terms energy: -564.870187 where: bonds (distance) C4'-P energy: -130.362 bonds (distance) P-C4' energy: -150.192 flat angles C4'-P-C4' energy: -148.694 flat angles P-C4'-P energy: -86.019 tors. eta vs tors. theta energy: -49.603 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: 132 Temperature: 1.157143 Total energy: -763.157094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.157094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.157094 (E_RNA) where: Base-Base interactions energy: -256.404 where: short stacking energy: -238.841 Base-Backbone interact. energy: 0.600 local terms energy: -507.352888 where: bonds (distance) C4'-P energy: -159.202 bonds (distance) P-C4' energy: -146.629 flat angles C4'-P-C4' energy: -139.282 flat angles P-C4'-P energy: -58.801 tors. eta vs tors. theta energy: -3.440 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: 4 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -678.660313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.660313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.660313 (E_RNA) where: Base-Base interactions energy: -212.673 where: short stacking energy: -209.080 Base-Backbone interact. energy: -1.877 local terms energy: -464.110151 where: bonds (distance) C4'-P energy: -138.606 bonds (distance) P-C4' energy: -147.618 flat angles C4'-P-C4' energy: -113.186 flat angles P-C4'-P energy: -69.098 tors. eta vs tors. theta energy: 4.397 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: 132 Temperature: 1.285714 Total energy: -597.019944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.019944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.019944 (E_RNA) where: Base-Base interactions energy: -172.943 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.090 local terms energy: -423.987556 where: bonds (distance) C4'-P energy: -116.735 bonds (distance) P-C4' energy: -145.506 flat angles C4'-P-C4' energy: -115.487 flat angles P-C4'-P energy: -60.748 tors. eta vs tors. theta energy: 14.489 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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -577.593558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.593558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.593558 (E_RNA) where: Base-Base interactions energy: -197.853 where: short stacking energy: -179.832 Base-Backbone interact. energy: 1.984 local terms energy: -381.724694 where: bonds (distance) C4'-P energy: -117.381 bonds (distance) P-C4' energy: -132.282 flat angles C4'-P-C4' energy: -108.293 flat angles P-C4'-P energy: -59.290 tors. eta vs tors. theta energy: 35.520 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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1742.910582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.910582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.910582 (E_RNA) where: Base-Base interactions energy: -1029.800 where: short stacking energy: -578.312 Base-Backbone interact. energy: -1.854 local terms energy: -711.255951 where: bonds (distance) C4'-P energy: -148.443 bonds (distance) P-C4' energy: -158.773 flat angles C4'-P-C4' energy: -159.068 flat angles P-C4'-P energy: -114.609 tors. eta vs tors. theta energy: -130.363 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: 133 Temperature: 0.964286 Total energy: -1263.237901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.237901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.237901 (E_RNA) where: Base-Base interactions energy: -620.841 where: short stacking energy: -455.489 Base-Backbone interact. energy: -1.821 local terms energy: -640.576440 where: bonds (distance) C4'-P energy: -151.715 bonds (distance) P-C4' energy: -155.629 flat angles C4'-P-C4' energy: -144.758 flat angles P-C4'-P energy: -95.195 tors. eta vs tors. theta energy: -93.280 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: 6 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -1133.157486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.157486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.157486 (E_RNA) where: Base-Base interactions energy: -528.586 where: short stacking energy: -366.656 Base-Backbone interact. energy: 5.820 local terms energy: -610.391655 where: bonds (distance) C4'-P energy: -137.529 bonds (distance) P-C4' energy: -144.558 flat angles C4'-P-C4' energy: -165.011 flat angles P-C4'-P energy: -102.993 tors. eta vs tors. theta energy: -60.300 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: 1 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -928.296648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.296648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.296648 (E_RNA) where: Base-Base interactions energy: -364.465 where: short stacking energy: -303.527 Base-Backbone interact. energy: -0.888 local terms energy: -562.944238 where: bonds (distance) C4'-P energy: -145.671 bonds (distance) P-C4' energy: -147.516 flat angles C4'-P-C4' energy: -145.835 flat angles P-C4'-P energy: -90.974 tors. eta vs tors. theta energy: -32.947 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: 133 Temperature: 1.157143 Total energy: -723.505002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.505002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.505002 (E_RNA) where: Base-Base interactions energy: -228.795 where: short stacking energy: -203.975 Base-Backbone interact. energy: -0.176 local terms energy: -494.533224 where: bonds (distance) C4'-P energy: -153.384 bonds (distance) P-C4' energy: -142.328 flat angles C4'-P-C4' energy: -129.992 flat angles P-C4'-P energy: -71.714 tors. eta vs tors. theta energy: 2.885 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: 4 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -726.872281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.872281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.872281 (E_RNA) where: Base-Base interactions energy: -252.066 where: short stacking energy: -198.310 Base-Backbone interact. energy: 0.040 local terms energy: -474.846042 where: bonds (distance) C4'-P energy: -133.817 bonds (distance) P-C4' energy: -137.529 flat angles C4'-P-C4' energy: -142.444 flat angles P-C4'-P energy: -63.429 tors. eta vs tors. theta energy: 2.373 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: 133 Temperature: 1.285714 Total energy: -611.208222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.208222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.208222 (E_RNA) where: Base-Base interactions energy: -202.441 where: short stacking energy: -176.907 Base-Backbone interact. energy: -0.600 local terms energy: -408.167010 where: bonds (distance) C4'-P energy: -107.252 bonds (distance) P-C4' energy: -143.900 flat angles C4'-P-C4' energy: -134.794 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: 14.809 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: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -572.523404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.523404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.523404 (E_RNA) where: Base-Base interactions energy: -161.249 where: short stacking energy: -150.387 Base-Backbone interact. energy: -0.977 local terms energy: -410.297708 where: bonds (distance) C4'-P energy: -147.086 bonds (distance) P-C4' energy: -131.301 flat angles C4'-P-C4' energy: -116.357 flat angles P-C4'-P energy: -57.999 tors. eta vs tors. theta energy: 42.444 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: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1755.305609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.305609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.305609 (E_RNA) where: Base-Base interactions energy: -1017.277 where: short stacking energy: -577.166 Base-Backbone interact. energy: -0.197 local terms energy: -737.831671 where: bonds (distance) C4'-P energy: -157.064 bonds (distance) P-C4' energy: -163.932 flat angles C4'-P-C4' energy: -160.768 flat angles P-C4'-P energy: -109.525 tors. eta vs tors. theta energy: -146.543 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: 134 Temperature: 0.964286 Total energy: -1321.801045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.801045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.801045 (E_RNA) where: Base-Base interactions energy: -627.724 where: short stacking energy: -473.093 Base-Backbone interact. energy: -0.515 local terms energy: -693.561755 where: bonds (distance) C4'-P energy: -142.518 bonds (distance) P-C4' energy: -180.204 flat angles C4'-P-C4' energy: -168.363 flat angles P-C4'-P energy: -103.531 tors. eta vs tors. theta energy: -98.944 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: 6 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -1147.387249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.387249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.387249 (E_RNA) where: Base-Base interactions energy: -544.837 where: short stacking energy: -372.271 Base-Backbone interact. energy: -1.322 local terms energy: -601.228155 where: bonds (distance) C4'-P energy: -144.252 bonds (distance) P-C4' energy: -145.856 flat angles C4'-P-C4' energy: -160.668 flat angles P-C4'-P energy: -81.564 tors. eta vs tors. theta energy: -68.888 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: 1 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -964.803806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.803806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.803806 (E_RNA) where: Base-Base interactions energy: -403.385 where: short stacking energy: -304.166 Base-Backbone interact. energy: -2.445 local terms energy: -558.973392 where: bonds (distance) C4'-P energy: -148.042 bonds (distance) P-C4' energy: -139.270 flat angles C4'-P-C4' energy: -154.739 flat angles P-C4'-P energy: -87.770 tors. eta vs tors. theta energy: -29.153 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: 134 Temperature: 1.157143 Total energy: -775.936687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.936687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.936687 (E_RNA) where: Base-Base interactions energy: -287.228 where: short stacking energy: -249.925 Base-Backbone interact. energy: 0.323 local terms energy: -489.031039 where: bonds (distance) C4'-P energy: -134.369 bonds (distance) P-C4' energy: -144.978 flat angles C4'-P-C4' energy: -125.283 flat angles P-C4'-P energy: -81.664 tors. eta vs tors. theta energy: -2.737 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: 4 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -711.042142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.042142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.042142 (E_RNA) where: Base-Base interactions energy: -251.700 where: short stacking energy: -214.980 Base-Backbone interact. energy: 0.588 local terms energy: -459.930137 where: bonds (distance) C4'-P energy: -138.181 bonds (distance) P-C4' energy: -128.950 flat angles C4'-P-C4' energy: -134.654 flat angles P-C4'-P energy: -55.541 tors. eta vs tors. theta energy: -2.604 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: 134 Temperature: 1.285714 Total energy: -663.966025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.966025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.966025 (E_RNA) where: Base-Base interactions energy: -256.885 where: short stacking energy: -212.885 Base-Backbone interact. energy: 0.029 local terms energy: -407.110854 where: bonds (distance) C4'-P energy: -140.755 bonds (distance) P-C4' energy: -125.230 flat angles C4'-P-C4' energy: -102.579 flat angles P-C4'-P energy: -60.357 tors. eta vs tors. theta energy: 21.810 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: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -586.283121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.283121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.283121 (E_RNA) where: Base-Base interactions energy: -163.028 where: short stacking energy: -156.071 Base-Backbone interact. energy: 0.908 local terms energy: -424.163909 where: bonds (distance) C4'-P energy: -136.358 bonds (distance) P-C4' energy: -140.797 flat angles C4'-P-C4' energy: -90.964 flat angles P-C4'-P energy: -67.509 tors. eta vs tors. theta energy: 11.463 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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1785.954463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.954463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.954463 (E_RNA) where: Base-Base interactions energy: -1033.601 where: short stacking energy: -598.882 Base-Backbone interact. energy: -2.005 local terms energy: -750.347719 where: bonds (distance) C4'-P energy: -161.492 bonds (distance) P-C4' energy: -164.786 flat angles C4'-P-C4' energy: -177.633 flat angles P-C4'-P energy: -106.968 tors. eta vs tors. theta energy: -139.469 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: 135 Temperature: 0.964286 Total energy: -1310.388054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.388054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.388054 (E_RNA) where: Base-Base interactions energy: -629.707 where: short stacking energy: -470.897 Base-Backbone interact. energy: -1.583 local terms energy: -679.098039 where: bonds (distance) C4'-P energy: -153.457 bonds (distance) P-C4' energy: -151.322 flat angles C4'-P-C4' energy: -160.023 flat angles P-C4'-P energy: -106.208 tors. eta vs tors. theta energy: -108.089 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: 6 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -1145.918745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.918745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.918745 (E_RNA) where: Base-Base interactions energy: -551.963 where: short stacking energy: -373.247 Base-Backbone interact. energy: -3.091 local terms energy: -590.864893 where: bonds (distance) C4'-P energy: -146.512 bonds (distance) P-C4' energy: -150.381 flat angles C4'-P-C4' energy: -154.793 flat angles P-C4'-P energy: -88.706 tors. eta vs tors. theta energy: -50.474 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: 1 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -939.246585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.246585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.246585 (E_RNA) where: Base-Base interactions energy: -408.330 where: short stacking energy: -319.505 Base-Backbone interact. energy: -0.591 local terms energy: -530.325623 where: bonds (distance) C4'-P energy: -134.848 bonds (distance) P-C4' energy: -143.797 flat angles C4'-P-C4' energy: -141.605 flat angles P-C4'-P energy: -76.968 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -800.249463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.249463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.249463 (E_RNA) where: Base-Base interactions energy: -283.165 where: short stacking energy: -256.369 Base-Backbone interact. energy: -3.492 local terms energy: -513.592009 where: bonds (distance) C4'-P energy: -144.471 bonds (distance) P-C4' energy: -153.756 flat angles C4'-P-C4' energy: -127.857 flat angles P-C4'-P energy: -89.647 tors. eta vs tors. theta energy: 2.140 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: 4 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -771.824722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.824722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.824722 (E_RNA) where: Base-Base interactions energy: -291.951 where: short stacking energy: -275.554 Base-Backbone interact. energy: 4.712 local terms energy: -484.586051 where: bonds (distance) C4'-P energy: -132.381 bonds (distance) P-C4' energy: -137.001 flat angles C4'-P-C4' energy: -133.137 flat angles P-C4'-P energy: -73.613 tors. eta vs tors. theta energy: -8.454 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: 135 Temperature: 1.285714 Total energy: -634.758373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.758373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.758373 (E_RNA) where: Base-Base interactions energy: -191.397 where: short stacking energy: -165.813 Base-Backbone interact. energy: 2.392 local terms energy: -445.752962 where: bonds (distance) C4'-P energy: -151.393 bonds (distance) P-C4' energy: -140.856 flat angles C4'-P-C4' energy: -113.188 flat angles P-C4'-P energy: -73.748 tors. eta vs tors. theta energy: 33.432 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: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -581.099589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.099589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.099589 (E_RNA) where: Base-Base interactions energy: -187.228 where: short stacking energy: -169.028 Base-Backbone interact. energy: 0.708 local terms energy: -394.579263 where: bonds (distance) C4'-P energy: -119.658 bonds (distance) P-C4' energy: -129.359 flat angles C4'-P-C4' energy: -111.753 flat angles P-C4'-P energy: -63.839 tors. eta vs tors. theta energy: 30.030 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: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1782.586223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.586223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.586223 (E_RNA) where: Base-Base interactions energy: -1019.830 where: short stacking energy: -570.861 Base-Backbone interact. energy: -2.411 local terms energy: -760.344645 where: bonds (distance) C4'-P energy: -159.437 bonds (distance) P-C4' energy: -171.639 flat angles C4'-P-C4' energy: -170.301 flat angles P-C4'-P energy: -109.785 tors. eta vs tors. theta energy: -149.184 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: 136 Temperature: 0.964286 Total energy: -1348.497251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.497251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.497251 (E_RNA) where: Base-Base interactions energy: -683.683 where: short stacking energy: -526.094 Base-Backbone interact. energy: -3.432 local terms energy: -661.381506 where: bonds (distance) C4'-P energy: -140.854 bonds (distance) P-C4' energy: -155.400 flat angles C4'-P-C4' energy: -152.165 flat angles P-C4'-P energy: -107.089 tors. eta vs tors. theta energy: -105.874 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: 6 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -1178.509706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.509706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.509706 (E_RNA) where: Base-Base interactions energy: -574.589 where: short stacking energy: -382.700 Base-Backbone interact. energy: -1.640 local terms energy: -602.280716 where: bonds (distance) C4'-P energy: -129.722 bonds (distance) P-C4' energy: -161.255 flat angles C4'-P-C4' energy: -150.022 flat angles P-C4'-P energy: -90.352 tors. eta vs tors. theta energy: -70.930 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: 1 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -993.183816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.183816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.183816 (E_RNA) where: Base-Base interactions energy: -418.527 where: short stacking energy: -330.986 Base-Backbone interact. energy: -0.986 local terms energy: -573.670153 where: bonds (distance) C4'-P energy: -124.675 bonds (distance) P-C4' energy: -161.153 flat angles C4'-P-C4' energy: -145.023 flat angles P-C4'-P energy: -104.559 tors. eta vs tors. theta energy: -38.261 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: 136 Temperature: 1.157143 Total energy: -798.955171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.955171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.955171 (E_RNA) where: Base-Base interactions energy: -297.265 where: short stacking energy: -255.310 Base-Backbone interact. energy: 6.104 local terms energy: -507.793742 where: bonds (distance) C4'-P energy: -150.695 bonds (distance) P-C4' energy: -129.969 flat angles C4'-P-C4' energy: -143.369 flat angles P-C4'-P energy: -67.995 tors. eta vs tors. theta energy: -15.767 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: 4 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -694.763189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.763189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.763189 (E_RNA) where: Base-Base interactions energy: -227.337 where: short stacking energy: -207.541 Base-Backbone interact. energy: -1.695 local terms energy: -465.731185 where: bonds (distance) C4'-P energy: -133.770 bonds (distance) P-C4' energy: -142.818 flat angles C4'-P-C4' energy: -116.580 flat angles P-C4'-P energy: -79.901 tors. eta vs tors. theta energy: 7.338 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: 136 Temperature: 1.285714 Total energy: -673.024523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.024523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.024523 (E_RNA) where: Base-Base interactions energy: -230.249 where: short stacking energy: -197.320 Base-Backbone interact. energy: -1.988 local terms energy: -440.787520 where: bonds (distance) C4'-P energy: -134.551 bonds (distance) P-C4' energy: -148.053 flat angles C4'-P-C4' energy: -103.950 flat angles P-C4'-P energy: -64.075 tors. eta vs tors. theta energy: 9.842 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: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -606.591744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.591744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.591744 (E_RNA) where: Base-Base interactions energy: -183.749 where: short stacking energy: -155.477 Base-Backbone interact. energy: 6.571 local terms energy: -429.413671 where: bonds (distance) C4'-P energy: -131.367 bonds (distance) P-C4' energy: -119.176 flat angles C4'-P-C4' energy: -116.366 flat angles P-C4'-P energy: -78.643 tors. eta vs tors. theta energy: 16.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1801.237054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.237054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.237054 (E_RNA) where: Base-Base interactions energy: -1047.199 where: short stacking energy: -602.739 Base-Backbone interact. energy: -2.052 local terms energy: -751.986087 where: bonds (distance) C4'-P energy: -154.121 bonds (distance) P-C4' energy: -159.870 flat angles C4'-P-C4' energy: -175.398 flat angles P-C4'-P energy: -108.231 tors. eta vs tors. theta energy: -154.367 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: 137 Temperature: 0.964286 Total energy: -1291.018587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.018587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.018587 (E_RNA) where: Base-Base interactions energy: -619.784 where: short stacking energy: -467.671 Base-Backbone interact. energy: -0.733 local terms energy: -670.502124 where: bonds (distance) C4'-P energy: -145.589 bonds (distance) P-C4' energy: -161.198 flat angles C4'-P-C4' energy: -153.664 flat angles P-C4'-P energy: -100.497 tors. eta vs tors. theta energy: -109.553 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: 6 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -1195.262947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.262947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.262947 (E_RNA) where: Base-Base interactions energy: -545.474 where: short stacking energy: -398.655 Base-Backbone interact. energy: 3.819 local terms energy: -653.608658 where: bonds (distance) C4'-P energy: -158.588 bonds (distance) P-C4' energy: -171.371 flat angles C4'-P-C4' energy: -145.716 flat angles P-C4'-P energy: -103.221 tors. eta vs tors. theta energy: -74.713 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: 1 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -951.825904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.825904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.825904 (E_RNA) where: Base-Base interactions energy: -420.034 where: short stacking energy: -307.052 Base-Backbone interact. energy: 1.906 local terms energy: -533.697517 where: bonds (distance) C4'-P energy: -133.683 bonds (distance) P-C4' energy: -158.331 flat angles C4'-P-C4' energy: -138.214 flat angles P-C4'-P energy: -88.763 tors. eta vs tors. theta energy: -14.706 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: 137 Temperature: 1.157143 Total energy: -814.340368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.340368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.340368 (E_RNA) where: Base-Base interactions energy: -298.766 where: short stacking energy: -270.743 Base-Backbone interact. energy: -1.414 local terms energy: -514.159992 where: bonds (distance) C4'-P energy: -139.713 bonds (distance) P-C4' energy: -138.205 flat angles C4'-P-C4' energy: -126.310 flat angles P-C4'-P energy: -90.784 tors. eta vs tors. theta energy: -19.147 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: 8 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -673.189487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.189487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.189487 (E_RNA) where: Base-Base interactions energy: -237.921 where: short stacking energy: -217.868 Base-Backbone interact. energy: -4.437 local terms energy: -430.831290 where: bonds (distance) C4'-P energy: -129.527 bonds (distance) P-C4' energy: -143.263 flat angles C4'-P-C4' energy: -102.785 flat angles P-C4'-P energy: -70.481 tors. eta vs tors. theta energy: 15.224 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: 4 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -646.406159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.406159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.406159 (E_RNA) where: Base-Base interactions energy: -233.995 where: short stacking energy: -213.613 Base-Backbone interact. energy: 0.307 local terms energy: -412.718126 where: bonds (distance) C4'-P energy: -135.548 bonds (distance) P-C4' energy: -131.038 flat angles C4'-P-C4' energy: -100.384 flat angles P-C4'-P energy: -61.144 tors. eta vs tors. theta energy: 15.396 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: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -585.893158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.893158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.893158 (E_RNA) where: Base-Base interactions energy: -189.422 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.274 local terms energy: -396.197129 where: bonds (distance) C4'-P energy: -121.694 bonds (distance) P-C4' energy: -147.749 flat angles C4'-P-C4' energy: -111.714 flat angles P-C4'-P energy: -51.097 tors. eta vs tors. theta energy: 36.057 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: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1798.897824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.897824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.897824 (E_RNA) where: Base-Base interactions energy: -1038.885 where: short stacking energy: -607.205 Base-Backbone interact. energy: 0.436 local terms energy: -760.448784 where: bonds (distance) C4'-P energy: -156.814 bonds (distance) P-C4' energy: -159.573 flat angles C4'-P-C4' energy: -165.141 flat angles P-C4'-P energy: -114.167 tors. eta vs tors. theta energy: -164.753 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: 138 Temperature: 0.964286 Total energy: -1213.969657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.969657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.969657 (E_RNA) where: Base-Base interactions energy: -572.097 where: short stacking energy: -435.996 Base-Backbone interact. energy: -1.976 local terms energy: -639.896930 where: bonds (distance) C4'-P energy: -151.073 bonds (distance) P-C4' energy: -170.611 flat angles C4'-P-C4' energy: -139.806 flat angles P-C4'-P energy: -92.425 tors. eta vs tors. theta energy: -85.982 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: 6 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -1215.484536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.484536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.484536 (E_RNA) where: Base-Base interactions energy: -594.360 where: short stacking energy: -420.419 Base-Backbone interact. energy: -3.170 local terms energy: -617.954497 where: bonds (distance) C4'-P energy: -141.794 bonds (distance) P-C4' energy: -165.797 flat angles C4'-P-C4' energy: -153.670 flat angles P-C4'-P energy: -70.589 tors. eta vs tors. theta energy: -86.103 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: 1 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -1008.280078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.280078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.280078 (E_RNA) where: Base-Base interactions energy: -445.556 where: short stacking energy: -345.528 Base-Backbone interact. energy: -3.096 local terms energy: -559.627784 where: bonds (distance) C4'-P energy: -146.684 bonds (distance) P-C4' energy: -155.326 flat angles C4'-P-C4' energy: -126.590 flat angles P-C4'-P energy: -71.256 tors. eta vs tors. theta energy: -59.772 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: 138 Temperature: 1.157143 Total energy: -790.356485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.356485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.356485 (E_RNA) where: Base-Base interactions energy: -289.620 where: short stacking energy: -271.687 Base-Backbone interact. energy: 2.592 local terms energy: -503.329100 where: bonds (distance) C4'-P energy: -168.378 bonds (distance) P-C4' energy: -133.793 flat angles C4'-P-C4' energy: -113.111 flat angles P-C4'-P energy: -65.061 tors. eta vs tors. theta energy: -22.986 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: 8 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -689.935174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.935174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.935174 (E_RNA) where: Base-Base interactions energy: -247.708 where: short stacking energy: -224.211 Base-Backbone interact. energy: -1.765 local terms energy: -440.462018 where: bonds (distance) C4'-P energy: -127.690 bonds (distance) P-C4' energy: -146.320 flat angles C4'-P-C4' energy: -110.515 flat angles P-C4'-P energy: -70.028 tors. eta vs tors. theta energy: 14.091 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: 4 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -640.463628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.463628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.463628 (E_RNA) where: Base-Base interactions energy: -222.904 where: short stacking energy: -208.504 Base-Backbone interact. energy: 0.161 local terms energy: -417.720471 where: bonds (distance) C4'-P energy: -123.821 bonds (distance) P-C4' energy: -146.984 flat angles C4'-P-C4' energy: -113.618 flat angles P-C4'-P energy: -47.559 tors. eta vs tors. theta energy: 14.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -569.542676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.542676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.542676 (E_RNA) where: Base-Base interactions energy: -178.265 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.504 local terms energy: -390.773798 where: bonds (distance) C4'-P energy: -130.352 bonds (distance) P-C4' energy: -126.030 flat angles C4'-P-C4' energy: -88.748 flat angles P-C4'-P energy: -59.474 tors. eta vs tors. theta energy: 13.830 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: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1771.589150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.589150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.589150 (E_RNA) where: Base-Base interactions energy: -1004.365 where: short stacking energy: -585.734 Base-Backbone interact. energy: 3.053 local terms energy: -770.276753 where: bonds (distance) C4'-P energy: -166.056 bonds (distance) P-C4' energy: -159.678 flat angles C4'-P-C4' energy: -175.337 flat angles P-C4'-P energy: -111.957 tors. eta vs tors. theta energy: -157.248 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: 139 Temperature: 0.964286 Total energy: -1263.438677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.438677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.438677 (E_RNA) where: Base-Base interactions energy: -589.933 where: short stacking energy: -464.683 Base-Backbone interact. energy: -1.743 local terms energy: -671.761998 where: bonds (distance) C4'-P energy: -151.973 bonds (distance) P-C4' energy: -168.577 flat angles C4'-P-C4' energy: -153.493 flat angles P-C4'-P energy: -108.341 tors. eta vs tors. theta energy: -89.379 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: 6 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -1201.195867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.195867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.195867 (E_RNA) where: Base-Base interactions energy: -564.823 where: short stacking energy: -404.499 Base-Backbone interact. energy: 0.769 local terms energy: -637.141220 where: bonds (distance) C4'-P energy: -158.224 bonds (distance) P-C4' energy: -151.554 flat angles C4'-P-C4' energy: -157.008 flat angles P-C4'-P energy: -104.344 tors. eta vs tors. theta energy: -66.011 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: 1 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -1009.370670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.370670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.370670 (E_RNA) where: Base-Base interactions energy: -418.263 where: short stacking energy: -325.091 Base-Backbone interact. energy: -2.194 local terms energy: -588.913308 where: bonds (distance) C4'-P energy: -168.708 bonds (distance) P-C4' energy: -146.478 flat angles C4'-P-C4' energy: -131.184 flat angles P-C4'-P energy: -90.023 tors. eta vs tors. theta energy: -52.520 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: 139 Temperature: 1.157143 Total energy: -816.810341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.810341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.810341 (E_RNA) where: Base-Base interactions energy: -285.334 where: short stacking energy: -270.646 Base-Backbone interact. energy: -1.708 local terms energy: -529.767989 where: bonds (distance) C4'-P energy: -127.136 bonds (distance) P-C4' energy: -160.736 flat angles C4'-P-C4' energy: -121.462 flat angles P-C4'-P energy: -90.842 tors. eta vs tors. theta energy: -29.592 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: 8 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -690.516457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.516457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.516457 (E_RNA) where: Base-Base interactions energy: -226.174 where: short stacking energy: -200.660 Base-Backbone interact. energy: -0.791 local terms energy: -463.551060 where: bonds (distance) C4'-P energy: -131.589 bonds (distance) P-C4' energy: -136.816 flat angles C4'-P-C4' energy: -129.903 flat angles P-C4'-P energy: -75.359 tors. eta vs tors. theta energy: 10.115 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: 4 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -643.540545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.540545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.540545 (E_RNA) where: Base-Base interactions energy: -205.857 where: short stacking energy: -197.477 Base-Backbone interact. energy: -1.154 local terms energy: -436.529583 where: bonds (distance) C4'-P energy: -150.809 bonds (distance) P-C4' energy: -109.241 flat angles C4'-P-C4' energy: -116.849 flat angles P-C4'-P energy: -73.835 tors. eta vs tors. theta energy: 14.204 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: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -579.290218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.290218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.290218 (E_RNA) where: Base-Base interactions energy: -181.839 where: short stacking energy: -166.668 Base-Backbone interact. energy: -1.405 local terms energy: -396.045500 where: bonds (distance) C4'-P energy: -122.768 bonds (distance) P-C4' energy: -144.814 flat angles C4'-P-C4' energy: -94.086 flat angles P-C4'-P energy: -60.363 tors. eta vs tors. theta energy: 25.985 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: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1769.502215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.502215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.502215 (E_RNA) where: Base-Base interactions energy: -1038.079 where: short stacking energy: -576.433 Base-Backbone interact. energy: -0.026 local terms energy: -731.397397 where: bonds (distance) C4'-P energy: -142.735 bonds (distance) P-C4' energy: -169.672 flat angles C4'-P-C4' energy: -177.222 flat angles P-C4'-P energy: -98.600 tors. eta vs tors. theta energy: -143.169 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: 140 Temperature: 0.964286 Total energy: -1258.486668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.486668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.486668 (E_RNA) where: Base-Base interactions energy: -608.420 where: short stacking energy: -479.640 Base-Backbone interact. energy: 1.380 local terms energy: -651.447050 where: bonds (distance) C4'-P energy: -154.843 bonds (distance) P-C4' energy: -153.787 flat angles C4'-P-C4' energy: -157.529 flat angles P-C4'-P energy: -86.181 tors. eta vs tors. theta energy: -99.108 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: 6 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -1181.154246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.154246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.154246 (E_RNA) where: Base-Base interactions energy: -608.418 where: short stacking energy: -369.142 Base-Backbone interact. energy: -1.141 local terms energy: -571.595545 where: bonds (distance) C4'-P energy: -146.326 bonds (distance) P-C4' energy: -163.865 flat angles C4'-P-C4' energy: -126.919 flat angles P-C4'-P energy: -82.845 tors. eta vs tors. theta energy: -51.641 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: 1 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -928.617297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.617297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.617297 (E_RNA) where: Base-Base interactions energy: -396.599 where: short stacking energy: -313.178 Base-Backbone interact. energy: 1.360 local terms energy: -533.378348 where: bonds (distance) C4'-P energy: -132.824 bonds (distance) P-C4' energy: -146.648 flat angles C4'-P-C4' energy: -139.725 flat angles P-C4'-P energy: -73.454 tors. eta vs tors. theta energy: -40.728 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: 140 Temperature: 1.157143 Total energy: -788.623648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.623648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.623648 (E_RNA) where: Base-Base interactions energy: -311.197 where: short stacking energy: -277.548 Base-Backbone interact. energy: 1.323 local terms energy: -478.749937 where: bonds (distance) C4'-P energy: -138.821 bonds (distance) P-C4' energy: -122.466 flat angles C4'-P-C4' energy: -131.448 flat angles P-C4'-P energy: -79.590 tors. eta vs tors. theta energy: -6.426 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: 8 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -696.987699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.987699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.987699 (E_RNA) where: Base-Base interactions energy: -200.862 where: short stacking energy: -178.274 Base-Backbone interact. energy: 1.259 local terms energy: -497.384374 where: bonds (distance) C4'-P energy: -134.467 bonds (distance) P-C4' energy: -156.884 flat angles C4'-P-C4' energy: -129.910 flat angles P-C4'-P energy: -92.819 tors. eta vs tors. theta energy: 16.696 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: 4 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -680.516911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.516911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.516911 (E_RNA) where: Base-Base interactions energy: -217.876 where: short stacking energy: -196.799 Base-Backbone interact. energy: 6.699 local terms energy: -469.340557 where: bonds (distance) C4'-P energy: -145.986 bonds (distance) P-C4' energy: -147.768 flat angles C4'-P-C4' energy: -110.578 flat angles P-C4'-P energy: -72.295 tors. eta vs tors. theta energy: 7.287 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: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -607.729336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.729336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.729336 (E_RNA) where: Base-Base interactions energy: -195.685 where: short stacking energy: -179.309 Base-Backbone interact. energy: 5.672 local terms energy: -417.716276 where: bonds (distance) C4'-P energy: -122.900 bonds (distance) P-C4' energy: -135.758 flat angles C4'-P-C4' energy: -113.372 flat angles P-C4'-P energy: -51.722 tors. eta vs tors. theta energy: 6.035 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: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1750.770338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.770338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.770338 (E_RNA) where: Base-Base interactions energy: -1023.258 where: short stacking energy: -588.291 Base-Backbone interact. energy: -1.751 local terms energy: -725.761594 where: bonds (distance) C4'-P energy: -154.738 bonds (distance) P-C4' energy: -161.505 flat angles C4'-P-C4' energy: -163.695 flat angles P-C4'-P energy: -103.046 tors. eta vs tors. theta energy: -142.777 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: 141 Temperature: 0.964286 Total energy: -1319.282371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.282371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.282371 (E_RNA) where: Base-Base interactions energy: -616.914 where: short stacking energy: -488.654 Base-Backbone interact. energy: 0.628 local terms energy: -702.996160 where: bonds (distance) C4'-P energy: -151.086 bonds (distance) P-C4' energy: -176.992 flat angles C4'-P-C4' energy: -159.865 flat angles P-C4'-P energy: -104.230 tors. eta vs tors. theta energy: -110.824 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: 6 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -1171.701922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.701922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.701922 (E_RNA) where: Base-Base interactions energy: -574.011 where: short stacking energy: -390.641 Base-Backbone interact. energy: 7.515 local terms energy: -605.206072 where: bonds (distance) C4'-P energy: -141.796 bonds (distance) P-C4' energy: -137.001 flat angles C4'-P-C4' energy: -148.681 flat angles P-C4'-P energy: -104.509 tors. eta vs tors. theta energy: -73.219 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: 1 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -986.337375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.337375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.337375 (E_RNA) where: Base-Base interactions energy: -448.292 where: short stacking energy: -358.358 Base-Backbone interact. energy: 0.940 local terms energy: -538.984622 where: bonds (distance) C4'-P energy: -149.810 bonds (distance) P-C4' energy: -147.511 flat angles C4'-P-C4' energy: -127.895 flat angles P-C4'-P energy: -61.971 tors. eta vs tors. theta energy: -51.798 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: 141 Temperature: 1.157143 Total energy: -788.255376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.255376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.255376 (E_RNA) where: Base-Base interactions energy: -271.391 where: short stacking energy: -255.290 Base-Backbone interact. energy: 0.803 local terms energy: -517.667709 where: bonds (distance) C4'-P energy: -154.171 bonds (distance) P-C4' energy: -141.355 flat angles C4'-P-C4' energy: -115.379 flat angles P-C4'-P energy: -82.620 tors. eta vs tors. theta energy: -24.142 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: 4 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -729.071048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.071048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.071048 (E_RNA) where: Base-Base interactions energy: -254.982 where: short stacking energy: -243.830 Base-Backbone interact. energy: 0.516 local terms energy: -474.604356 where: bonds (distance) C4'-P energy: -134.025 bonds (distance) P-C4' energy: -150.844 flat angles C4'-P-C4' energy: -123.298 flat angles P-C4'-P energy: -67.618 tors. eta vs tors. theta energy: 1.181 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: 141 Temperature: 1.285714 Total energy: -622.540036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.540036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.540036 (E_RNA) where: Base-Base interactions energy: -200.154 where: short stacking energy: -163.942 Base-Backbone interact. energy: 3.808 local terms energy: -426.194454 where: bonds (distance) C4'-P energy: -124.159 bonds (distance) P-C4' energy: -123.646 flat angles C4'-P-C4' energy: -115.163 flat angles P-C4'-P energy: -81.957 tors. eta vs tors. theta energy: 18.731 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: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -565.980435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.980435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.980435 (E_RNA) where: Base-Base interactions energy: -158.660 where: short stacking energy: -135.648 Base-Backbone interact. energy: -4.439 local terms energy: -402.881428 where: bonds (distance) C4'-P energy: -125.082 bonds (distance) P-C4' energy: -150.641 flat angles C4'-P-C4' energy: -106.422 flat angles P-C4'-P energy: -64.372 tors. eta vs tors. theta energy: 43.636 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: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1810.891219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.891219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.891219 (E_RNA) where: Base-Base interactions energy: -1047.471 where: short stacking energy: -596.535 Base-Backbone interact. energy: 3.870 local terms energy: -767.290188 where: bonds (distance) C4'-P energy: -166.090 bonds (distance) P-C4' energy: -162.426 flat angles C4'-P-C4' energy: -163.391 flat angles P-C4'-P energy: -117.602 tors. eta vs tors. theta energy: -157.782 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: 142 Temperature: 0.964286 Total energy: -1329.936473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.936473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.936473 (E_RNA) where: Base-Base interactions energy: -633.036 where: short stacking energy: -479.349 Base-Backbone interact. energy: -2.032 local terms energy: -694.867578 where: bonds (distance) C4'-P energy: -147.329 bonds (distance) P-C4' energy: -166.683 flat angles C4'-P-C4' energy: -158.453 flat angles P-C4'-P energy: -108.943 tors. eta vs tors. theta energy: -113.460 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: 6 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -1228.817587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.817587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.817587 (E_RNA) where: Base-Base interactions energy: -613.685 where: short stacking energy: -411.863 Base-Backbone interact. energy: -0.310 local terms energy: -614.822494 where: bonds (distance) C4'-P energy: -156.977 bonds (distance) P-C4' energy: -164.522 flat angles C4'-P-C4' energy: -151.466 flat angles P-C4'-P energy: -76.593 tors. eta vs tors. theta energy: -65.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -1016.540343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.540343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.540343 (E_RNA) where: Base-Base interactions energy: -468.369 where: short stacking energy: -343.052 Base-Backbone interact. energy: -1.198 local terms energy: -546.973846 where: bonds (distance) C4'-P energy: -139.551 bonds (distance) P-C4' energy: -152.299 flat angles C4'-P-C4' energy: -141.487 flat angles P-C4'-P energy: -79.362 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -829.004461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.004461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.004461 (E_RNA) where: Base-Base interactions energy: -324.195 where: short stacking energy: -292.700 Base-Backbone interact. energy: -0.565 local terms energy: -504.244435 where: bonds (distance) C4'-P energy: -131.075 bonds (distance) P-C4' energy: -152.272 flat angles C4'-P-C4' energy: -111.817 flat angles P-C4'-P energy: -84.461 tors. eta vs tors. theta energy: -24.620 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: 4 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -729.132943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.132943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.132943 (E_RNA) where: Base-Base interactions energy: -247.818 where: short stacking energy: -232.877 Base-Backbone interact. energy: -1.304 local terms energy: -480.010901 where: bonds (distance) C4'-P energy: -148.865 bonds (distance) P-C4' energy: -141.247 flat angles C4'-P-C4' energy: -121.229 flat angles P-C4'-P energy: -72.917 tors. eta vs tors. theta energy: 4.247 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: 142 Temperature: 1.285714 Total energy: -616.670814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.670814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.670814 (E_RNA) where: Base-Base interactions energy: -204.786 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.469 local terms energy: -411.416167 where: bonds (distance) C4'-P energy: -102.193 bonds (distance) P-C4' energy: -144.916 flat angles C4'-P-C4' energy: -124.041 flat angles P-C4'-P energy: -66.562 tors. eta vs tors. theta energy: 26.296 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: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -540.289456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.289456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.289456 (E_RNA) where: Base-Base interactions energy: -162.528 where: short stacking energy: -140.534 Base-Backbone interact. energy: -0.007 local terms energy: -377.754526 where: bonds (distance) C4'-P energy: -128.760 bonds (distance) P-C4' energy: -141.045 flat angles C4'-P-C4' energy: -111.570 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: 43.145 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: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1789.575471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.575471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.575471 (E_RNA) where: Base-Base interactions energy: -1031.877 where: short stacking energy: -595.836 Base-Backbone interact. energy: -2.765 local terms energy: -754.933356 where: bonds (distance) C4'-P energy: -148.809 bonds (distance) P-C4' energy: -159.784 flat angles C4'-P-C4' energy: -183.040 flat angles P-C4'-P energy: -108.658 tors. eta vs tors. theta energy: -154.643 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: 143 Temperature: 0.964286 Total energy: -1378.190062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.190062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.190062 (E_RNA) where: Base-Base interactions energy: -698.843 where: short stacking energy: -536.098 Base-Backbone interact. energy: -1.340 local terms energy: -678.007433 where: bonds (distance) C4'-P energy: -152.349 bonds (distance) P-C4' energy: -174.755 flat angles C4'-P-C4' energy: -159.266 flat angles P-C4'-P energy: -82.825 tors. eta vs tors. theta energy: -108.813 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: 6 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -1222.792927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.792927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.792927 (E_RNA) where: Base-Base interactions energy: -588.868 where: short stacking energy: -397.583 Base-Backbone interact. energy: -0.004 local terms energy: -633.920490 where: bonds (distance) C4'-P energy: -165.889 bonds (distance) P-C4' energy: -164.451 flat angles C4'-P-C4' energy: -139.141 flat angles P-C4'-P energy: -107.428 tors. eta vs tors. theta energy: -57.013 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: 1 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -1022.975508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.975508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.975508 (E_RNA) where: Base-Base interactions energy: -460.604 where: short stacking energy: -370.045 Base-Backbone interact. energy: -1.697 local terms energy: -560.674422 where: bonds (distance) C4'-P energy: -137.402 bonds (distance) P-C4' energy: -159.091 flat angles C4'-P-C4' energy: -150.830 flat angles P-C4'-P energy: -68.324 tors. eta vs tors. theta energy: -45.027 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: 143 Temperature: 1.157143 Total energy: -786.500086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.500086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.500086 (E_RNA) where: Base-Base interactions energy: -285.850 where: short stacking energy: -243.581 Base-Backbone interact. energy: -1.890 local terms energy: -498.759648 where: bonds (distance) C4'-P energy: -153.814 bonds (distance) P-C4' energy: -163.405 flat angles C4'-P-C4' energy: -113.947 flat angles P-C4'-P energy: -70.597 tors. eta vs tors. theta energy: 3.003 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: 4 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -709.435402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.435402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.435402 (E_RNA) where: Base-Base interactions energy: -259.486 where: short stacking energy: -218.950 Base-Backbone interact. energy: -0.464 local terms energy: -449.485604 where: bonds (distance) C4'-P energy: -101.025 bonds (distance) P-C4' energy: -147.256 flat angles C4'-P-C4' energy: -137.031 flat angles P-C4'-P energy: -78.664 tors. eta vs tors. theta energy: 14.491 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: 143 Temperature: 1.285714 Total energy: -608.790345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.790345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.790345 (E_RNA) where: Base-Base interactions energy: -199.321 where: short stacking energy: -168.707 Base-Backbone interact. energy: 3.465 local terms energy: -412.933790 where: bonds (distance) C4'-P energy: -116.617 bonds (distance) P-C4' energy: -146.532 flat angles C4'-P-C4' energy: -103.340 flat angles P-C4'-P energy: -63.036 tors. eta vs tors. theta energy: 16.591 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: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -539.968950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.968950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.968950 (E_RNA) where: Base-Base interactions energy: -146.346 where: short stacking energy: -126.493 Base-Backbone interact. energy: 2.894 local terms energy: -396.517066 where: bonds (distance) C4'-P energy: -137.092 bonds (distance) P-C4' energy: -136.798 flat angles C4'-P-C4' energy: -98.500 flat angles P-C4'-P energy: -57.032 tors. eta vs tors. theta energy: 32.905 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: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1798.128342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.128342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.128342 (E_RNA) where: Base-Base interactions energy: -1015.613 where: short stacking energy: -597.145 Base-Backbone interact. energy: -1.314 local terms energy: -781.201390 where: bonds (distance) C4'-P energy: -169.924 bonds (distance) P-C4' energy: -162.521 flat angles C4'-P-C4' energy: -178.351 flat angles P-C4'-P energy: -115.092 tors. eta vs tors. theta energy: -155.313 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: 144 Temperature: 0.964286 Total energy: -1296.627760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.627760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.627760 (E_RNA) where: Base-Base interactions energy: -645.460 where: short stacking energy: -494.559 Base-Backbone interact. energy: 1.795 local terms energy: -652.962866 where: bonds (distance) C4'-P energy: -148.596 bonds (distance) P-C4' energy: -163.482 flat angles C4'-P-C4' energy: -155.948 flat angles P-C4'-P energy: -90.936 tors. eta vs tors. theta energy: -94.002 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: 6 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -1231.922719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.922719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.922719 (E_RNA) where: Base-Base interactions energy: -620.803 where: short stacking energy: -416.280 Base-Backbone interact. energy: -0.648 local terms energy: -610.471981 where: bonds (distance) C4'-P energy: -148.131 bonds (distance) P-C4' energy: -167.623 flat angles C4'-P-C4' energy: -135.371 flat angles P-C4'-P energy: -89.926 tors. eta vs tors. theta energy: -69.422 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: 1 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -996.296545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.296545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.296545 (E_RNA) where: Base-Base interactions energy: -426.900 where: short stacking energy: -347.026 Base-Backbone interact. energy: -0.704 local terms energy: -568.692282 where: bonds (distance) C4'-P energy: -117.310 bonds (distance) P-C4' energy: -146.633 flat angles C4'-P-C4' energy: -160.116 flat angles P-C4'-P energy: -79.277 tors. eta vs tors. theta energy: -65.357 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: 144 Temperature: 1.157143 Total energy: -779.964025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.964025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.964025 (E_RNA) where: Base-Base interactions energy: -267.720 where: short stacking energy: -229.578 Base-Backbone interact. energy: 4.370 local terms energy: -516.613510 where: bonds (distance) C4'-P energy: -135.789 bonds (distance) P-C4' energy: -146.392 flat angles C4'-P-C4' energy: -138.834 flat angles P-C4'-P energy: -73.662 tors. eta vs tors. theta energy: -21.937 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: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -669.902644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.902644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.902644 (E_RNA) where: Base-Base interactions energy: -229.321 where: short stacking energy: -206.955 Base-Backbone interact. energy: 0.226 local terms energy: -440.807408 where: bonds (distance) C4'-P energy: -141.243 bonds (distance) P-C4' energy: -129.783 flat angles C4'-P-C4' energy: -116.327 flat angles P-C4'-P energy: -65.722 tors. eta vs tors. theta energy: 12.268 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: 8 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -643.308945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.308945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.308945 (E_RNA) where: Base-Base interactions energy: -205.041 where: short stacking energy: -186.482 Base-Backbone interact. energy: -0.364 local terms energy: -437.903884 where: bonds (distance) C4'-P energy: -110.146 bonds (distance) P-C4' energy: -148.482 flat angles C4'-P-C4' energy: -111.201 flat angles P-C4'-P energy: -70.951 tors. eta vs tors. theta energy: 2.877 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: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -590.006491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.006491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.006491 (E_RNA) where: Base-Base interactions energy: -193.575 where: short stacking energy: -164.039 Base-Backbone interact. energy: -3.008 local terms energy: -393.423627 where: bonds (distance) C4'-P energy: -115.845 bonds (distance) P-C4' energy: -135.933 flat angles C4'-P-C4' energy: -119.398 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: 21.839 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: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1827.623571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.623571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.623571 (E_RNA) where: Base-Base interactions energy: -1053.503 where: short stacking energy: -585.604 Base-Backbone interact. energy: -2.146 local terms energy: -771.974016 where: bonds (distance) C4'-P energy: -161.109 bonds (distance) P-C4' energy: -174.225 flat angles C4'-P-C4' energy: -170.505 flat angles P-C4'-P energy: -102.661 tors. eta vs tors. theta energy: -163.474 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: 145 Temperature: 0.964286 Total energy: -1301.635603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.635603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.635603 (E_RNA) where: Base-Base interactions energy: -643.451 where: short stacking energy: -477.017 Base-Backbone interact. energy: 1.378 local terms energy: -659.562292 where: bonds (distance) C4'-P energy: -148.410 bonds (distance) P-C4' energy: -149.620 flat angles C4'-P-C4' energy: -175.713 flat angles P-C4'-P energy: -95.119 tors. eta vs tors. theta energy: -90.700 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: 6 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -1222.179864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.179864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.179864 (E_RNA) where: Base-Base interactions energy: -607.875 where: short stacking energy: -376.784 Base-Backbone interact. energy: -0.644 local terms energy: -613.660817 where: bonds (distance) C4'-P energy: -136.940 bonds (distance) P-C4' energy: -163.907 flat angles C4'-P-C4' energy: -160.303 flat angles P-C4'-P energy: -96.248 tors. eta vs tors. theta energy: -56.263 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: 1 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -1018.838627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.838627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.838627 (E_RNA) where: Base-Base interactions energy: -439.276 where: short stacking energy: -354.182 Base-Backbone interact. energy: -4.276 local terms energy: -575.287472 where: bonds (distance) C4'-P energy: -145.707 bonds (distance) P-C4' energy: -147.999 flat angles C4'-P-C4' energy: -138.427 flat angles P-C4'-P energy: -86.469 tors. eta vs tors. theta energy: -56.685 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: 145 Temperature: 1.157143 Total energy: -802.239114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.239114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.239114 (E_RNA) where: Base-Base interactions energy: -287.131 where: short stacking energy: -273.765 Base-Backbone interact. energy: -1.269 local terms energy: -513.838385 where: bonds (distance) C4'-P energy: -123.263 bonds (distance) P-C4' energy: -158.031 flat angles C4'-P-C4' energy: -130.531 flat angles P-C4'-P energy: -79.699 tors. eta vs tors. theta energy: -22.315 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: 4 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -703.534372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.534372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.534372 (E_RNA) where: Base-Base interactions energy: -235.738 where: short stacking energy: -220.969 Base-Backbone interact. energy: 3.993 local terms energy: -471.789154 where: bonds (distance) C4'-P energy: -130.492 bonds (distance) P-C4' energy: -141.008 flat angles C4'-P-C4' energy: -124.043 flat angles P-C4'-P energy: -77.853 tors. eta vs tors. theta energy: 1.607 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: 145 Temperature: 1.285714 Total energy: -658.642489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.642489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.642489 (E_RNA) where: Base-Base interactions energy: -236.514 where: short stacking energy: -195.433 Base-Backbone interact. energy: -0.634 local terms energy: -421.493685 where: bonds (distance) C4'-P energy: -150.076 bonds (distance) P-C4' energy: -141.477 flat angles C4'-P-C4' energy: -85.532 flat angles P-C4'-P energy: -63.192 tors. eta vs tors. theta energy: 18.783 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: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -557.001588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.001588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.001588 (E_RNA) where: Base-Base interactions energy: -187.093 where: short stacking energy: -176.481 Base-Backbone interact. energy: 3.074 local terms energy: -372.983131 where: bonds (distance) C4'-P energy: -143.449 bonds (distance) P-C4' energy: -130.022 flat angles C4'-P-C4' energy: -92.967 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: 29.431 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: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1829.574357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.574357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.574357 (E_RNA) where: Base-Base interactions energy: -1066.489 where: short stacking energy: -651.068 Base-Backbone interact. energy: 2.453 local terms energy: -765.538271 where: bonds (distance) C4'-P energy: -153.967 bonds (distance) P-C4' energy: -165.880 flat angles C4'-P-C4' energy: -176.533 flat angles P-C4'-P energy: -106.067 tors. eta vs tors. theta energy: -163.091 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: 146 Temperature: 0.964286 Total energy: -1343.636508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.636508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.636508 (E_RNA) where: Base-Base interactions energy: -654.581 where: short stacking energy: -466.706 Base-Backbone interact. energy: 1.516 local terms energy: -690.570959 where: bonds (distance) C4'-P energy: -140.916 bonds (distance) P-C4' energy: -174.762 flat angles C4'-P-C4' energy: -165.924 flat angles P-C4'-P energy: -100.213 tors. eta vs tors. theta energy: -108.755 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: 6 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -1264.419356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.419356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.419356 (E_RNA) where: Base-Base interactions energy: -650.282 where: short stacking energy: -406.072 Base-Backbone interact. energy: -1.017 local terms energy: -613.119987 where: bonds (distance) C4'-P energy: -129.768 bonds (distance) P-C4' energy: -176.624 flat angles C4'-P-C4' energy: -143.673 flat angles P-C4'-P energy: -94.588 tors. eta vs tors. theta energy: -68.467 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: 1 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -1053.574428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.574428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.574428 (E_RNA) where: Base-Base interactions energy: -447.917 where: short stacking energy: -343.037 Base-Backbone interact. energy: -2.307 local terms energy: -603.351351 where: bonds (distance) C4'-P energy: -153.508 bonds (distance) P-C4' energy: -154.708 flat angles C4'-P-C4' energy: -143.482 flat angles P-C4'-P energy: -96.816 tors. eta vs tors. theta energy: -54.837 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: 146 Temperature: 1.157143 Total energy: -782.920365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.920365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.920365 (E_RNA) where: Base-Base interactions energy: -314.595 where: short stacking energy: -291.932 Base-Backbone interact. energy: -0.872 local terms energy: -467.453010 where: bonds (distance) C4'-P energy: -125.452 bonds (distance) P-C4' energy: -144.452 flat angles C4'-P-C4' energy: -106.381 flat angles P-C4'-P energy: -66.208 tors. eta vs tors. theta energy: -24.960 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: 4 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -712.978481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.978481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.978481 (E_RNA) where: Base-Base interactions energy: -257.826 where: short stacking energy: -231.330 Base-Backbone interact. energy: 1.692 local terms energy: -456.845149 where: bonds (distance) C4'-P energy: -140.550 bonds (distance) P-C4' energy: -128.825 flat angles C4'-P-C4' energy: -107.700 flat angles P-C4'-P energy: -68.057 tors. eta vs tors. theta energy: -11.712 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: 146 Temperature: 1.285714 Total energy: -687.766998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.766998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.766998 (E_RNA) where: Base-Base interactions energy: -244.835 where: short stacking energy: -229.022 Base-Backbone interact. energy: -1.053 local terms energy: -441.878923 where: bonds (distance) C4'-P energy: -114.309 bonds (distance) P-C4' energy: -142.013 flat angles C4'-P-C4' energy: -135.029 flat angles P-C4'-P energy: -63.792 tors. eta vs tors. theta energy: 13.263 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: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -556.859605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.859605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.859605 (E_RNA) where: Base-Base interactions energy: -186.994 where: short stacking energy: -139.370 Base-Backbone interact. energy: 7.313 local terms energy: -377.178277 where: bonds (distance) C4'-P energy: -126.469 bonds (distance) P-C4' energy: -143.329 flat angles C4'-P-C4' energy: -100.078 flat angles P-C4'-P energy: -55.523 tors. eta vs tors. theta energy: 48.220 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: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1808.866289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.866289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.866289 (E_RNA) where: Base-Base interactions energy: -1032.177 where: short stacking energy: -621.619 Base-Backbone interact. energy: -4.419 local terms energy: -772.270175 where: bonds (distance) C4'-P energy: -156.910 bonds (distance) P-C4' energy: -168.584 flat angles C4'-P-C4' energy: -182.284 flat angles P-C4'-P energy: -93.748 tors. eta vs tors. theta energy: -170.744 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: 6 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -1322.412756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.412756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.412756 (E_RNA) where: Base-Base interactions energy: -674.670 where: short stacking energy: -425.323 Base-Backbone interact. energy: -4.195 local terms energy: -643.547216 where: bonds (distance) C4'-P energy: -144.950 bonds (distance) P-C4' energy: -160.973 flat angles C4'-P-C4' energy: -160.314 flat angles P-C4'-P energy: -96.627 tors. eta vs tors. theta energy: -80.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -1242.766727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.766727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.766727 (E_RNA) where: Base-Base interactions energy: -630.916 where: short stacking energy: -447.556 Base-Backbone interact. energy: -0.947 local terms energy: -610.903119 where: bonds (distance) C4'-P energy: -143.478 bonds (distance) P-C4' energy: -152.181 flat angles C4'-P-C4' energy: -150.030 flat angles P-C4'-P energy: -82.054 tors. eta vs tors. theta energy: -83.161 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: 1 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -1000.549163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.549163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.549163 (E_RNA) where: Base-Base interactions energy: -435.543 where: short stacking energy: -344.343 Base-Backbone interact. energy: -1.290 local terms energy: -563.716174 where: bonds (distance) C4'-P energy: -129.468 bonds (distance) P-C4' energy: -146.402 flat angles C4'-P-C4' energy: -135.782 flat angles P-C4'-P energy: -100.415 tors. eta vs tors. theta energy: -51.649 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: 147 Temperature: 1.157143 Total energy: -746.995297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.995297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.995297 (E_RNA) where: Base-Base interactions energy: -275.659 where: short stacking energy: -225.104 Base-Backbone interact. energy: 0.365 local terms energy: -471.701095 where: bonds (distance) C4'-P energy: -136.166 bonds (distance) P-C4' energy: -145.589 flat angles C4'-P-C4' energy: -126.869 flat angles P-C4'-P energy: -73.605 tors. eta vs tors. theta energy: 10.528 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: 4 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -715.174960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.174960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.174960 (E_RNA) where: Base-Base interactions energy: -247.776 where: short stacking energy: -229.691 Base-Backbone interact. energy: 1.943 local terms energy: -469.341983 where: bonds (distance) C4'-P energy: -138.336 bonds (distance) P-C4' energy: -149.178 flat angles C4'-P-C4' energy: -101.898 flat angles P-C4'-P energy: -78.339 tors. eta vs tors. theta energy: -1.590 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: 147 Temperature: 1.285714 Total energy: -659.462425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.462425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.462425 (E_RNA) where: Base-Base interactions energy: -192.839 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.115 local terms energy: -466.508138 where: bonds (distance) C4'-P energy: -141.943 bonds (distance) P-C4' energy: -147.757 flat angles C4'-P-C4' energy: -118.452 flat angles P-C4'-P energy: -58.243 tors. eta vs tors. theta energy: -0.113 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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -570.579050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.579050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.579050 (E_RNA) where: Base-Base interactions energy: -172.808 where: short stacking energy: -160.300 Base-Backbone interact. energy: 0.379 local terms energy: -398.149716 where: bonds (distance) C4'-P energy: -136.512 bonds (distance) P-C4' energy: -135.019 flat angles C4'-P-C4' energy: -114.122 flat angles P-C4'-P energy: -48.948 tors. eta vs tors. theta energy: 36.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1802.777973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.777973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.777973 (E_RNA) where: Base-Base interactions energy: -1041.869 where: short stacking energy: -590.734 Base-Backbone interact. energy: -2.441 local terms energy: -758.467880 where: bonds (distance) C4'-P energy: -165.848 bonds (distance) P-C4' energy: -174.887 flat angles C4'-P-C4' energy: -153.257 flat angles P-C4'-P energy: -107.712 tors. eta vs tors. theta energy: -156.764 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: 6 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -1360.120493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.120493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.120493 (E_RNA) where: Base-Base interactions energy: -722.389 where: short stacking energy: -446.242 Base-Backbone interact. energy: 2.497 local terms energy: -640.228519 where: bonds (distance) C4'-P energy: -146.135 bonds (distance) P-C4' energy: -165.903 flat angles C4'-P-C4' energy: -146.009 flat angles P-C4'-P energy: -110.184 tors. eta vs tors. theta energy: -71.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -1228.912327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.912327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.912327 (E_RNA) where: Base-Base interactions energy: -602.762 where: short stacking energy: -421.217 Base-Backbone interact. energy: 2.559 local terms energy: -628.709391 where: bonds (distance) C4'-P energy: -142.710 bonds (distance) P-C4' energy: -164.859 flat angles C4'-P-C4' energy: -139.072 flat angles P-C4'-P energy: -97.143 tors. eta vs tors. theta energy: -84.925 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: 1 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -1045.469486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.469486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.469486 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -326.480 Base-Backbone interact. energy: 0.717 local terms energy: -621.629784 where: bonds (distance) C4'-P energy: -131.488 bonds (distance) P-C4' energy: -183.855 flat angles C4'-P-C4' energy: -149.567 flat angles P-C4'-P energy: -89.045 tors. eta vs tors. theta energy: -67.675 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: 148 Temperature: 1.157143 Total energy: -746.949835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.949835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.949835 (E_RNA) where: Base-Base interactions energy: -249.178 where: short stacking energy: -234.356 Base-Backbone interact. energy: 2.959 local terms energy: -500.730390 where: bonds (distance) C4'-P energy: -162.840 bonds (distance) P-C4' energy: -144.033 flat angles C4'-P-C4' energy: -100.477 flat angles P-C4'-P energy: -96.505 tors. eta vs tors. theta energy: 3.124 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: 4 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -733.696772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.696772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.696772 (E_RNA) where: Base-Base interactions energy: -251.004 where: short stacking energy: -229.744 Base-Backbone interact. energy: 0.236 local terms energy: -482.927905 where: bonds (distance) C4'-P energy: -118.718 bonds (distance) P-C4' energy: -142.687 flat angles C4'-P-C4' energy: -112.899 flat angles P-C4'-P energy: -97.573 tors. eta vs tors. theta energy: -11.052 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: 3 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -617.081051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.081051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.081051 (E_RNA) where: Base-Base interactions energy: -216.528 where: short stacking energy: -183.232 Base-Backbone interact. energy: -0.565 local terms energy: -399.988001 where: bonds (distance) C4'-P energy: -132.312 bonds (distance) P-C4' energy: -136.455 flat angles C4'-P-C4' energy: -103.620 flat angles P-C4'-P energy: -61.175 tors. eta vs tors. theta energy: 33.574 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: 148 Temperature: 1.350000 Total energy: -556.006429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.006429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.006429 (E_RNA) where: Base-Base interactions energy: -185.818 where: short stacking energy: -178.425 Base-Backbone interact. energy: 0.043 local terms energy: -370.231460 where: bonds (distance) C4'-P energy: -123.226 bonds (distance) P-C4' energy: -131.699 flat angles C4'-P-C4' energy: -109.575 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: 27.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1830.969184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.969184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.969184 (E_RNA) where: Base-Base interactions energy: -1075.537 where: short stacking energy: -609.179 Base-Backbone interact. energy: -2.383 local terms energy: -753.049557 where: bonds (distance) C4'-P energy: -156.260 bonds (distance) P-C4' energy: -159.675 flat angles C4'-P-C4' energy: -177.094 flat angles P-C4'-P energy: -105.133 tors. eta vs tors. theta energy: -154.888 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: 6 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -1386.479070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.479070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.479070 (E_RNA) where: Base-Base interactions energy: -742.525 where: short stacking energy: -445.090 Base-Backbone interact. energy: -2.703 local terms energy: -641.250347 where: bonds (distance) C4'-P energy: -153.991 bonds (distance) P-C4' energy: -157.796 flat angles C4'-P-C4' energy: -155.263 flat angles P-C4'-P energy: -100.246 tors. eta vs tors. theta energy: -73.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -1183.021983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.021983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.021983 (E_RNA) where: Base-Base interactions energy: -565.897 where: short stacking energy: -390.765 Base-Backbone interact. energy: -0.309 local terms energy: -616.815597 where: bonds (distance) C4'-P energy: -150.886 bonds (distance) P-C4' energy: -162.589 flat angles C4'-P-C4' energy: -149.119 flat angles P-C4'-P energy: -94.873 tors. eta vs tors. theta energy: -59.348 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: 1 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -994.817889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.817889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.817889 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -343.012 Base-Backbone interact. energy: 0.771 local terms energy: -557.059392 where: bonds (distance) C4'-P energy: -151.309 bonds (distance) P-C4' energy: -148.534 flat angles C4'-P-C4' energy: -129.539 flat angles P-C4'-P energy: -75.613 tors. eta vs tors. theta energy: -52.066 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: 149 Temperature: 1.157143 Total energy: -728.547450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.547450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.547450 (E_RNA) where: Base-Base interactions energy: -223.024 where: short stacking energy: -213.531 Base-Backbone interact. energy: -4.049 local terms energy: -501.474641 where: bonds (distance) C4'-P energy: -140.437 bonds (distance) P-C4' energy: -142.700 flat angles C4'-P-C4' energy: -133.957 flat angles P-C4'-P energy: -89.267 tors. eta vs tors. theta energy: 4.886 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: 4 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -684.066096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.066096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.066096 (E_RNA) where: Base-Base interactions energy: -221.853 where: short stacking energy: -184.498 Base-Backbone interact. energy: -2.486 local terms energy: -459.727532 where: bonds (distance) C4'-P energy: -134.139 bonds (distance) P-C4' energy: -135.500 flat angles C4'-P-C4' energy: -122.461 flat angles P-C4'-P energy: -81.904 tors. eta vs tors. theta energy: 14.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -662.533520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.533520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.533520 (E_RNA) where: Base-Base interactions energy: -209.051 where: short stacking energy: -186.801 Base-Backbone interact. energy: 1.572 local terms energy: -455.053822 where: bonds (distance) C4'-P energy: -124.865 bonds (distance) P-C4' energy: -154.758 flat angles C4'-P-C4' energy: -128.354 flat angles P-C4'-P energy: -67.509 tors. eta vs tors. theta energy: 20.432 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: 149 Temperature: 1.350000 Total energy: -567.236583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.236583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.236583 (E_RNA) where: Base-Base interactions energy: -168.044 where: short stacking energy: -152.429 Base-Backbone interact. energy: 2.779 local terms energy: -401.972119 where: bonds (distance) C4'-P energy: -121.141 bonds (distance) P-C4' energy: -131.556 flat angles C4'-P-C4' energy: -114.329 flat angles P-C4'-P energy: -55.712 tors. eta vs tors. theta energy: 20.767 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: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1809.421395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.421395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.421395 (E_RNA) where: Base-Base interactions energy: -1056.046 where: short stacking energy: -609.829 Base-Backbone interact. energy: -2.470 local terms energy: -750.905426 where: bonds (distance) C4'-P energy: -158.213 bonds (distance) P-C4' energy: -167.750 flat angles C4'-P-C4' energy: -167.615 flat angles P-C4'-P energy: -111.685 tors. eta vs tors. theta energy: -145.642 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: 6 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -1389.572388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.572388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.572388 (E_RNA) where: Base-Base interactions energy: -723.991 where: short stacking energy: -436.144 Base-Backbone interact. energy: -2.531 local terms energy: -663.050204 where: bonds (distance) C4'-P energy: -161.026 bonds (distance) P-C4' energy: -157.422 flat angles C4'-P-C4' energy: -175.462 flat angles P-C4'-P energy: -94.479 tors. eta vs tors. theta energy: -74.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -1080.516560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.516560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.516560 (E_RNA) where: Base-Base interactions energy: -509.526 where: short stacking energy: -349.070 Base-Backbone interact. energy: -1.804 local terms energy: -569.186976 where: bonds (distance) C4'-P energy: -144.981 bonds (distance) P-C4' energy: -161.390 flat angles C4'-P-C4' energy: -138.760 flat angles P-C4'-P energy: -83.236 tors. eta vs tors. theta energy: -40.820 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: 1 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -1039.937186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.937186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.937186 (E_RNA) where: Base-Base interactions energy: -449.748 where: short stacking energy: -340.999 Base-Backbone interact. energy: 3.791 local terms energy: -593.980011 where: bonds (distance) C4'-P energy: -163.103 bonds (distance) P-C4' energy: -157.464 flat angles C4'-P-C4' energy: -142.882 flat angles P-C4'-P energy: -75.088 tors. eta vs tors. theta energy: -55.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -825.867108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.867108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.867108 (E_RNA) where: Base-Base interactions energy: -305.711 where: short stacking energy: -288.193 Base-Backbone interact. energy: -2.036 local terms energy: -518.120353 where: bonds (distance) C4'-P energy: -127.363 bonds (distance) P-C4' energy: -148.157 flat angles C4'-P-C4' energy: -150.936 flat angles P-C4'-P energy: -66.874 tors. eta vs tors. theta energy: -24.791 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: 5 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -685.140557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.140557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.140557 (E_RNA) where: Base-Base interactions energy: -230.243 where: short stacking energy: -214.100 Base-Backbone interact. energy: 0.832 local terms energy: -455.729627 where: bonds (distance) C4'-P energy: -122.794 bonds (distance) P-C4' energy: -149.216 flat angles C4'-P-C4' energy: -118.524 flat angles P-C4'-P energy: -81.556 tors. eta vs tors. theta energy: 16.360 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: 150 Temperature: 1.285714 Total energy: -631.568579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.568579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.568579 (E_RNA) where: Base-Base interactions energy: -216.934 where: short stacking energy: -194.562 Base-Backbone interact. energy: -3.722 local terms energy: -410.913115 where: bonds (distance) C4'-P energy: -121.580 bonds (distance) P-C4' energy: -131.469 flat angles C4'-P-C4' energy: -115.489 flat angles P-C4'-P energy: -68.599 tors. eta vs tors. theta energy: 26.224 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: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -556.867075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.867075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.867075 (E_RNA) where: Base-Base interactions energy: -141.121 where: short stacking energy: -118.453 Base-Backbone interact. energy: -2.400 local terms energy: -413.345307 where: bonds (distance) C4'-P energy: -138.670 bonds (distance) P-C4' energy: -122.139 flat angles C4'-P-C4' energy: -110.775 flat angles P-C4'-P energy: -86.351 tors. eta vs tors. theta energy: 44.590 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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1790.060879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.060879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.060879 (E_RNA) where: Base-Base interactions energy: -1040.178 where: short stacking energy: -576.737 Base-Backbone interact. energy: -0.574 local terms energy: -749.308723 where: bonds (distance) C4'-P energy: -153.279 bonds (distance) P-C4' energy: -168.983 flat angles C4'-P-C4' energy: -178.389 flat angles P-C4'-P energy: -100.704 tors. eta vs tors. theta energy: -147.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -1402.664057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.664057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.664057 (E_RNA) where: Base-Base interactions energy: -727.625 where: short stacking energy: -437.016 Base-Backbone interact. energy: -2.840 local terms energy: -672.198933 where: bonds (distance) C4'-P energy: -155.770 bonds (distance) P-C4' energy: -161.586 flat angles C4'-P-C4' energy: -167.366 flat angles P-C4'-P energy: -110.209 tors. eta vs tors. theta energy: -77.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -1107.983984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.983984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.983984 (E_RNA) where: Base-Base interactions energy: -520.873 where: short stacking energy: -376.343 Base-Backbone interact. energy: 1.648 local terms energy: -588.758794 where: bonds (distance) C4'-P energy: -146.241 bonds (distance) P-C4' energy: -170.542 flat angles C4'-P-C4' energy: -134.715 flat angles P-C4'-P energy: -89.337 tors. eta vs tors. theta energy: -47.924 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: 1 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -976.658013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.658013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.658013 (E_RNA) where: Base-Base interactions energy: -410.997 where: short stacking energy: -324.974 Base-Backbone interact. energy: -1.240 local terms energy: -564.420536 where: bonds (distance) C4'-P energy: -147.239 bonds (distance) P-C4' energy: -149.850 flat angles C4'-P-C4' energy: -137.903 flat angles P-C4'-P energy: -71.808 tors. eta vs tors. theta energy: -57.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -766.465574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.465574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.465574 (E_RNA) where: Base-Base interactions energy: -279.234 where: short stacking energy: -265.401 Base-Backbone interact. energy: 2.796 local terms energy: -490.028303 where: bonds (distance) C4'-P energy: -127.716 bonds (distance) P-C4' energy: -143.171 flat angles C4'-P-C4' energy: -117.064 flat angles P-C4'-P energy: -80.051 tors. eta vs tors. theta energy: -22.026 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: 5 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -788.844244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.844244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.844244 (E_RNA) where: Base-Base interactions energy: -318.165 where: short stacking energy: -275.765 Base-Backbone interact. energy: 2.807 local terms energy: -473.486508 where: bonds (distance) C4'-P energy: -147.245 bonds (distance) P-C4' energy: -131.229 flat angles C4'-P-C4' energy: -119.934 flat angles P-C4'-P energy: -58.045 tors. eta vs tors. theta energy: -17.034 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: 151 Temperature: 1.285714 Total energy: -589.024673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.024673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.024673 (E_RNA) where: Base-Base interactions energy: -212.151 where: short stacking energy: -175.397 Base-Backbone interact. energy: 1.394 local terms energy: -378.267700 where: bonds (distance) C4'-P energy: -122.794 bonds (distance) P-C4' energy: -141.115 flat angles C4'-P-C4' energy: -91.682 flat angles P-C4'-P energy: -57.721 tors. eta vs tors. theta energy: 35.045 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: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -518.214869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.214869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.214869 (E_RNA) where: Base-Base interactions energy: -152.093 where: short stacking energy: -135.195 Base-Backbone interact. energy: 1.878 local terms energy: -367.999655 where: bonds (distance) C4'-P energy: -119.836 bonds (distance) P-C4' energy: -135.248 flat angles C4'-P-C4' energy: -108.630 flat angles P-C4'-P energy: -55.876 tors. eta vs tors. theta energy: 51.591 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: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1785.371821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.371821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.371821 (E_RNA) where: Base-Base interactions energy: -1058.652 where: short stacking energy: -584.870 Base-Backbone interact. energy: -3.876 local terms energy: -722.844692 where: bonds (distance) C4'-P energy: -144.566 bonds (distance) P-C4' energy: -167.063 flat angles C4'-P-C4' energy: -151.571 flat angles P-C4'-P energy: -108.010 tors. eta vs tors. theta energy: -151.636 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: 6 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -1388.530886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.530886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.530886 (E_RNA) where: Base-Base interactions energy: -738.432 where: short stacking energy: -452.953 Base-Backbone interact. energy: -4.732 local terms energy: -645.366439 where: bonds (distance) C4'-P energy: -143.873 bonds (distance) P-C4' energy: -156.116 flat angles C4'-P-C4' energy: -157.834 flat angles P-C4'-P energy: -95.388 tors. eta vs tors. theta energy: -92.154 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: 1 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -1050.070965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.070965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.070965 (E_RNA) where: Base-Base interactions energy: -453.297 where: short stacking energy: -341.253 Base-Backbone interact. energy: 3.716 local terms energy: -600.490374 where: bonds (distance) C4'-P energy: -143.237 bonds (distance) P-C4' energy: -154.502 flat angles C4'-P-C4' energy: -147.213 flat angles P-C4'-P energy: -103.936 tors. eta vs tors. theta energy: -51.603 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: 2 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -943.804064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.804064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.804064 (E_RNA) where: Base-Base interactions energy: -387.731 where: short stacking energy: -299.866 Base-Backbone interact. energy: -1.801 local terms energy: -554.271781 where: bonds (distance) C4'-P energy: -149.648 bonds (distance) P-C4' energy: -161.966 flat angles C4'-P-C4' energy: -143.044 flat angles P-C4'-P energy: -76.256 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -790.881186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.881186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.881186 (E_RNA) where: Base-Base interactions energy: -278.925 where: short stacking energy: -245.777 Base-Backbone interact. energy: -0.070 local terms energy: -511.886006 where: bonds (distance) C4'-P energy: -140.175 bonds (distance) P-C4' energy: -143.790 flat angles C4'-P-C4' energy: -136.590 flat angles P-C4'-P energy: -83.347 tors. eta vs tors. theta energy: -7.984 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: 5 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -798.822693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.822693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.822693 (E_RNA) where: Base-Base interactions energy: -290.945 where: short stacking energy: -248.661 Base-Backbone interact. energy: 3.403 local terms energy: -511.280463 where: bonds (distance) C4'-P energy: -140.882 bonds (distance) P-C4' energy: -148.393 flat angles C4'-P-C4' energy: -150.003 flat angles P-C4'-P energy: -64.627 tors. eta vs tors. theta energy: -7.376 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: 3 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -606.249143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.249143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.249143 (E_RNA) where: Base-Base interactions energy: -190.991 where: short stacking energy: -165.813 Base-Backbone interact. energy: 3.008 local terms energy: -418.266387 where: bonds (distance) C4'-P energy: -132.746 bonds (distance) P-C4' energy: -140.720 flat angles C4'-P-C4' energy: -106.344 flat angles P-C4'-P energy: -56.453 tors. eta vs tors. theta energy: 17.997 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: 152 Temperature: 1.350000 Total energy: -562.416044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.416044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.416044 (E_RNA) where: Base-Base interactions energy: -163.751 where: short stacking energy: -140.583 Base-Backbone interact. energy: 5.066 local terms energy: -403.730701 where: bonds (distance) C4'-P energy: -151.606 bonds (distance) P-C4' energy: -157.339 flat angles C4'-P-C4' energy: -102.606 flat angles P-C4'-P energy: -45.932 tors. eta vs tors. theta energy: 53.752 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: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1834.991969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.991969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.991969 (E_RNA) where: Base-Base interactions energy: -1073.317 where: short stacking energy: -578.721 Base-Backbone interact. energy: -4.026 local terms energy: -757.648964 where: bonds (distance) C4'-P energy: -152.672 bonds (distance) P-C4' energy: -177.298 flat angles C4'-P-C4' energy: -175.071 flat angles P-C4'-P energy: -115.068 tors. eta vs tors. theta energy: -137.540 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: 6 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -1419.366401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.366401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.366401 (E_RNA) where: Base-Base interactions energy: -750.094 where: short stacking energy: -467.212 Base-Backbone interact. energy: -0.040 local terms energy: -669.232765 where: bonds (distance) C4'-P energy: -163.674 bonds (distance) P-C4' energy: -161.117 flat angles C4'-P-C4' energy: -146.854 flat angles P-C4'-P energy: -102.220 tors. eta vs tors. theta energy: -95.367 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: 1 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -1092.305354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.305354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.305354 (E_RNA) where: Base-Base interactions energy: -512.175 where: short stacking energy: -365.787 Base-Backbone interact. energy: 0.480 local terms energy: -580.610384 where: bonds (distance) C4'-P energy: -157.717 bonds (distance) P-C4' energy: -144.174 flat angles C4'-P-C4' energy: -138.809 flat angles P-C4'-P energy: -98.393 tors. eta vs tors. theta energy: -41.518 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: 2 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -1034.244122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.244122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.244122 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -332.792 Base-Backbone interact. energy: -0.114 local terms energy: -596.633345 where: bonds (distance) C4'-P energy: -134.496 bonds (distance) P-C4' energy: -176.351 flat angles C4'-P-C4' energy: -155.156 flat angles P-C4'-P energy: -87.804 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -833.147662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.147662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.147662 (E_RNA) where: Base-Base interactions energy: -318.153 where: short stacking energy: -288.933 Base-Backbone interact. energy: -3.063 local terms energy: -511.932341 where: bonds (distance) C4'-P energy: -132.808 bonds (distance) P-C4' energy: -151.224 flat angles C4'-P-C4' energy: -122.965 flat angles P-C4'-P energy: -76.919 tors. eta vs tors. theta energy: -28.017 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: 3 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -670.823763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.823763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.823763 (E_RNA) where: Base-Base interactions energy: -225.352 where: short stacking energy: -200.026 Base-Backbone interact. energy: -0.995 local terms energy: -444.476644 where: bonds (distance) C4'-P energy: -124.204 bonds (distance) P-C4' energy: -132.182 flat angles C4'-P-C4' energy: -137.485 flat angles P-C4'-P energy: -71.091 tors. eta vs tors. theta energy: 20.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -641.074592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.074592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.074592 (E_RNA) where: Base-Base interactions energy: -203.484 where: short stacking energy: -186.987 Base-Backbone interact. energy: -3.342 local terms energy: -434.248666 where: bonds (distance) C4'-P energy: -119.793 bonds (distance) P-C4' energy: -147.311 flat angles C4'-P-C4' energy: -106.446 flat angles P-C4'-P energy: -81.862 tors. eta vs tors. theta energy: 21.163 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: 153 Temperature: 1.350000 Total energy: -561.833478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.833478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.833478 (E_RNA) where: Base-Base interactions energy: -191.279 where: short stacking energy: -158.635 Base-Backbone interact. energy: -4.304 local terms energy: -366.249847 where: bonds (distance) C4'-P energy: -124.690 bonds (distance) P-C4' energy: -149.679 flat angles C4'-P-C4' energy: -75.681 flat angles P-C4'-P energy: -45.764 tors. eta vs tors. theta energy: 29.565 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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1834.139304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.139304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.139304 (E_RNA) where: Base-Base interactions energy: -1078.340 where: short stacking energy: -601.388 Base-Backbone interact. energy: -1.333 local terms energy: -754.466147 where: bonds (distance) C4'-P energy: -168.614 bonds (distance) P-C4' energy: -171.335 flat angles C4'-P-C4' energy: -164.791 flat angles P-C4'-P energy: -104.539 tors. eta vs tors. theta energy: -145.187 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: 6 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -1477.116100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.116100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.116100 (E_RNA) where: Base-Base interactions energy: -800.881 where: short stacking energy: -518.185 Base-Backbone interact. energy: -3.120 local terms energy: -673.114874 where: bonds (distance) C4'-P energy: -150.399 bonds (distance) P-C4' energy: -162.213 flat angles C4'-P-C4' energy: -145.669 flat angles P-C4'-P energy: -106.840 tors. eta vs tors. theta energy: -107.995 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: 1 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -1095.660224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.660224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.660224 (E_RNA) where: Base-Base interactions energy: -495.418 where: short stacking energy: -352.872 Base-Backbone interact. energy: -1.622 local terms energy: -598.620209 where: bonds (distance) C4'-P energy: -145.393 bonds (distance) P-C4' energy: -156.805 flat angles C4'-P-C4' energy: -145.868 flat angles P-C4'-P energy: -91.429 tors. eta vs tors. theta energy: -59.126 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: 2 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -944.525718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.525718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.525718 (E_RNA) where: Base-Base interactions energy: -401.648 where: short stacking energy: -312.584 Base-Backbone interact. energy: -0.123 local terms energy: -542.753916 where: bonds (distance) C4'-P energy: -144.901 bonds (distance) P-C4' energy: -151.215 flat angles C4'-P-C4' energy: -140.157 flat angles P-C4'-P energy: -85.966 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -824.501293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.501293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.501293 (E_RNA) where: Base-Base interactions energy: -307.291 where: short stacking energy: -279.155 Base-Backbone interact. energy: -2.068 local terms energy: -515.142516 where: bonds (distance) C4'-P energy: -131.998 bonds (distance) P-C4' energy: -153.520 flat angles C4'-P-C4' energy: -134.749 flat angles P-C4'-P energy: -76.182 tors. eta vs tors. theta energy: -18.693 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: 3 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -744.967640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.967640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.967640 (E_RNA) where: Base-Base interactions energy: -288.337 where: short stacking energy: -260.966 Base-Backbone interact. energy: 2.353 local terms energy: -458.983725 where: bonds (distance) C4'-P energy: -125.440 bonds (distance) P-C4' energy: -156.758 flat angles C4'-P-C4' energy: -102.756 flat angles P-C4'-P energy: -84.854 tors. eta vs tors. theta energy: 10.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -605.151013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.151013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.151013 (E_RNA) where: Base-Base interactions energy: -207.984 where: short stacking energy: -181.805 Base-Backbone interact. energy: 2.563 local terms energy: -399.730479 where: bonds (distance) C4'-P energy: -133.022 bonds (distance) P-C4' energy: -122.888 flat angles C4'-P-C4' energy: -124.816 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: 23.362 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: 154 Temperature: 1.350000 Total energy: -532.474950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.474950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.474950 (E_RNA) where: Base-Base interactions energy: -168.887 where: short stacking energy: -145.379 Base-Backbone interact. energy: 0.609 local terms energy: -364.196896 where: bonds (distance) C4'-P energy: -125.300 bonds (distance) P-C4' energy: -145.323 flat angles C4'-P-C4' energy: -89.976 flat angles P-C4'-P energy: -53.019 tors. eta vs tors. theta energy: 49.422 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: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1843.442649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.442649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.442649 (E_RNA) where: Base-Base interactions energy: -1076.120 where: short stacking energy: -642.624 Base-Backbone interact. energy: 4.462 local terms energy: -771.785065 where: bonds (distance) C4'-P energy: -160.434 bonds (distance) P-C4' energy: -164.102 flat angles C4'-P-C4' energy: -170.959 flat angles P-C4'-P energy: -119.923 tors. eta vs tors. theta energy: -156.368 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: 6 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -1499.311428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.311428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.311428 (E_RNA) where: Base-Base interactions energy: -813.460 where: short stacking energy: -495.595 Base-Backbone interact. energy: -2.102 local terms energy: -683.749555 where: bonds (distance) C4'-P energy: -156.054 bonds (distance) P-C4' energy: -166.476 flat angles C4'-P-C4' energy: -155.703 flat angles P-C4'-P energy: -101.874 tors. eta vs tors. theta energy: -103.642 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: 1 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -1091.777685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.777685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.777685 (E_RNA) where: Base-Base interactions energy: -507.352 where: short stacking energy: -367.595 Base-Backbone interact. energy: -2.355 local terms energy: -582.070289 where: bonds (distance) C4'-P energy: -131.545 bonds (distance) P-C4' energy: -162.616 flat angles C4'-P-C4' energy: -140.026 flat angles P-C4'-P energy: -94.602 tors. eta vs tors. theta energy: -53.281 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: 2 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -963.898498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.898498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.898498 (E_RNA) where: Base-Base interactions energy: -395.227 where: short stacking energy: -332.514 Base-Backbone interact. energy: -3.406 local terms energy: -565.265803 where: bonds (distance) C4'-P energy: -145.620 bonds (distance) P-C4' energy: -154.741 flat angles C4'-P-C4' energy: -133.005 flat angles P-C4'-P energy: -82.883 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -846.052027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.052027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.052027 (E_RNA) where: Base-Base interactions energy: -326.953 where: short stacking energy: -307.522 Base-Backbone interact. energy: 3.172 local terms energy: -522.270890 where: bonds (distance) C4'-P energy: -133.083 bonds (distance) P-C4' energy: -153.652 flat angles C4'-P-C4' energy: -133.530 flat angles P-C4'-P energy: -77.656 tors. eta vs tors. theta energy: -24.349 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: 3 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -691.747606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.747606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.747606 (E_RNA) where: Base-Base interactions energy: -234.576 where: short stacking energy: -204.575 Base-Backbone interact. energy: -1.101 local terms energy: -456.071313 where: bonds (distance) C4'-P energy: -130.369 bonds (distance) P-C4' energy: -158.337 flat angles C4'-P-C4' energy: -110.079 flat angles P-C4'-P energy: -71.990 tors. eta vs tors. theta energy: 14.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -616.018080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.018080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.018080 (E_RNA) where: Base-Base interactions energy: -199.246 where: short stacking energy: -177.359 Base-Backbone interact. energy: -1.940 local terms energy: -414.831499 where: bonds (distance) C4'-P energy: -141.060 bonds (distance) P-C4' energy: -142.743 flat angles C4'-P-C4' energy: -111.591 flat angles P-C4'-P energy: -64.042 tors. eta vs tors. theta energy: 44.605 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: 155 Temperature: 1.350000 Total energy: -519.722978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.722978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.722978 (E_RNA) where: Base-Base interactions energy: -179.339 where: short stacking energy: -141.826 Base-Backbone interact. energy: -2.378 local terms energy: -338.006224 where: bonds (distance) C4'-P energy: -101.526 bonds (distance) P-C4' energy: -140.639 flat angles C4'-P-C4' energy: -103.457 flat angles P-C4'-P energy: -49.766 tors. eta vs tors. theta energy: 57.382 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: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1825.617908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.617908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.617908 (E_RNA) where: Base-Base interactions energy: -1067.762 where: short stacking energy: -612.302 Base-Backbone interact. energy: -2.223 local terms energy: -755.633073 where: bonds (distance) C4'-P energy: -147.916 bonds (distance) P-C4' energy: -162.040 flat angles C4'-P-C4' energy: -170.368 flat angles P-C4'-P energy: -110.105 tors. eta vs tors. theta energy: -165.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -1529.441947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.441947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.441947 (E_RNA) where: Base-Base interactions energy: -826.271 where: short stacking energy: -486.533 Base-Backbone interact. energy: 1.257 local terms energy: -704.427583 where: bonds (distance) C4'-P energy: -166.427 bonds (distance) P-C4' energy: -170.000 flat angles C4'-P-C4' energy: -167.577 flat angles P-C4'-P energy: -99.255 tors. eta vs tors. theta energy: -101.169 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: 1 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -1086.207891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.207891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.207891 (E_RNA) where: Base-Base interactions energy: -469.832 where: short stacking energy: -353.261 Base-Backbone interact. energy: -3.339 local terms energy: -613.036733 where: bonds (distance) C4'-P energy: -155.107 bonds (distance) P-C4' energy: -160.452 flat angles C4'-P-C4' energy: -146.713 flat angles P-C4'-P energy: -86.023 tors. eta vs tors. theta energy: -64.741 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: 2 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -1011.856380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.856380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.856380 (E_RNA) where: Base-Base interactions energy: -447.748 where: short stacking energy: -350.309 Base-Backbone interact. energy: 3.139 local terms energy: -567.246906 where: bonds (distance) C4'-P energy: -136.232 bonds (distance) P-C4' energy: -153.149 flat angles C4'-P-C4' energy: -146.480 flat angles P-C4'-P energy: -87.064 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -819.351391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.351391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.351391 (E_RNA) where: Base-Base interactions energy: -314.699 where: short stacking energy: -265.169 Base-Backbone interact. energy: 0.350 local terms energy: -505.002175 where: bonds (distance) C4'-P energy: -129.890 bonds (distance) P-C4' energy: -149.058 flat angles C4'-P-C4' energy: -121.450 flat angles P-C4'-P energy: -90.601 tors. eta vs tors. theta energy: -14.003 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: 3 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -733.023861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.023861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.023861 (E_RNA) where: Base-Base interactions energy: -250.715 where: short stacking energy: -232.764 Base-Backbone interact. energy: -2.136 local terms energy: -480.840641 where: bonds (distance) C4'-P energy: -130.526 bonds (distance) P-C4' energy: -134.403 flat angles C4'-P-C4' energy: -129.333 flat angles P-C4'-P energy: -70.135 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -668.354590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.354590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.354590 (E_RNA) where: Base-Base interactions energy: -235.247 where: short stacking energy: -183.763 Base-Backbone interact. energy: 5.652 local terms energy: -438.759215 where: bonds (distance) C4'-P energy: -141.276 bonds (distance) P-C4' energy: -141.954 flat angles C4'-P-C4' energy: -111.404 flat angles P-C4'-P energy: -57.626 tors. eta vs tors. theta energy: 13.501 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: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -587.146265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.146265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.146265 (E_RNA) where: Base-Base interactions energy: -177.173 where: short stacking energy: -160.435 Base-Backbone interact. energy: -2.264 local terms energy: -407.709572 where: bonds (distance) C4'-P energy: -116.255 bonds (distance) P-C4' energy: -137.379 flat angles C4'-P-C4' energy: -116.140 flat angles P-C4'-P energy: -78.337 tors. eta vs tors. theta energy: 40.401 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: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1797.928086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.928086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.928086 (E_RNA) where: Base-Base interactions energy: -1074.107 where: short stacking energy: -586.360 Base-Backbone interact. energy: 0.398 local terms energy: -724.219150 where: bonds (distance) C4'-P energy: -147.660 bonds (distance) P-C4' energy: -172.874 flat angles C4'-P-C4' energy: -165.947 flat angles P-C4'-P energy: -96.750 tors. eta vs tors. theta energy: -140.989 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: 6 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -1476.553469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.553469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.553469 (E_RNA) where: Base-Base interactions energy: -790.128 where: short stacking energy: -470.128 Base-Backbone interact. energy: 0.930 local terms energy: -687.355179 where: bonds (distance) C4'-P energy: -151.296 bonds (distance) P-C4' energy: -155.751 flat angles C4'-P-C4' energy: -168.874 flat angles P-C4'-P energy: -103.573 tors. eta vs tors. theta energy: -107.861 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: 1 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -1108.647810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.647810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.647810 (E_RNA) where: Base-Base interactions energy: -507.926 where: short stacking energy: -403.291 Base-Backbone interact. energy: -1.092 local terms energy: -599.630476 where: bonds (distance) C4'-P energy: -134.979 bonds (distance) P-C4' energy: -147.659 flat angles C4'-P-C4' energy: -157.185 flat angles P-C4'-P energy: -91.354 tors. eta vs tors. theta energy: -68.454 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: 2 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -986.809462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.809462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.809462 (E_RNA) where: Base-Base interactions energy: -445.594 where: short stacking energy: -348.125 Base-Backbone interact. energy: -0.336 local terms energy: -540.879204 where: bonds (distance) C4'-P energy: -138.014 bonds (distance) P-C4' energy: -142.771 flat angles C4'-P-C4' energy: -135.777 flat angles P-C4'-P energy: -78.230 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -833.349870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.349870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.349870 (E_RNA) where: Base-Base interactions energy: -320.099 where: short stacking energy: -290.215 Base-Backbone interact. energy: 2.481 local terms energy: -515.731338 where: bonds (distance) C4'-P energy: -127.432 bonds (distance) P-C4' energy: -149.121 flat angles C4'-P-C4' energy: -131.338 flat angles P-C4'-P energy: -81.511 tors. eta vs tors. theta energy: -26.329 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: 3 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -685.358974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.358974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.358974 (E_RNA) where: Base-Base interactions energy: -247.582 where: short stacking energy: -231.097 Base-Backbone interact. energy: 0.486 local terms energy: -438.263674 where: bonds (distance) C4'-P energy: -106.267 bonds (distance) P-C4' energy: -156.542 flat angles C4'-P-C4' energy: -127.733 flat angles P-C4'-P energy: -61.612 tors. eta vs tors. theta energy: 13.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -625.761764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.761764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.761764 (E_RNA) where: Base-Base interactions energy: -161.626 where: short stacking energy: -137.365 Base-Backbone interact. energy: 0.725 local terms energy: -464.860360 where: bonds (distance) C4'-P energy: -129.502 bonds (distance) P-C4' energy: -149.447 flat angles C4'-P-C4' energy: -139.160 flat angles P-C4'-P energy: -70.045 tors. eta vs tors. theta energy: 23.292 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: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -570.345243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.345243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.345243 (E_RNA) where: Base-Base interactions energy: -183.531 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.958 local terms energy: -385.856483 where: bonds (distance) C4'-P energy: -118.062 bonds (distance) P-C4' energy: -138.223 flat angles C4'-P-C4' energy: -103.892 flat angles P-C4'-P energy: -82.771 tors. eta vs tors. theta energy: 57.093 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: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1817.781287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.781287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.781287 (E_RNA) where: Base-Base interactions energy: -1085.909 where: short stacking energy: -612.690 Base-Backbone interact. energy: -1.158 local terms energy: -730.714414 where: bonds (distance) C4'-P energy: -154.986 bonds (distance) P-C4' energy: -158.770 flat angles C4'-P-C4' energy: -155.661 flat angles P-C4'-P energy: -97.227 tors. eta vs tors. theta energy: -164.071 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: 6 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -1552.202923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.202923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.202923 (E_RNA) where: Base-Base interactions energy: -838.886 where: short stacking energy: -475.097 Base-Backbone interact. energy: -1.484 local terms energy: -711.832585 where: bonds (distance) C4'-P energy: -133.699 bonds (distance) P-C4' energy: -182.034 flat angles C4'-P-C4' energy: -168.368 flat angles P-C4'-P energy: -113.518 tors. eta vs tors. theta energy: -114.214 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: 1 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -1096.192487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.192487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.192487 (E_RNA) where: Base-Base interactions energy: -487.285 where: short stacking energy: -366.029 Base-Backbone interact. energy: 1.557 local terms energy: -610.464689 where: bonds (distance) C4'-P energy: -151.548 bonds (distance) P-C4' energy: -170.751 flat angles C4'-P-C4' energy: -143.433 flat angles P-C4'-P energy: -88.714 tors. eta vs tors. theta energy: -56.018 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: 2 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -968.310909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.310909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.310909 (E_RNA) where: Base-Base interactions energy: -432.957 where: short stacking energy: -323.614 Base-Backbone interact. energy: 6.870 local terms energy: -542.224206 where: bonds (distance) C4'-P energy: -130.759 bonds (distance) P-C4' energy: -160.541 flat angles C4'-P-C4' energy: -149.700 flat angles P-C4'-P energy: -76.341 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -857.759007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.759007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.759007 (E_RNA) where: Base-Base interactions energy: -343.048 where: short stacking energy: -288.238 Base-Backbone interact. energy: 3.004 local terms energy: -517.715704 where: bonds (distance) C4'-P energy: -141.588 bonds (distance) P-C4' energy: -134.988 flat angles C4'-P-C4' energy: -151.423 flat angles P-C4'-P energy: -81.133 tors. eta vs tors. theta energy: -8.583 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: 3 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -659.509090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.509090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.509090 (E_RNA) where: Base-Base interactions energy: -234.187 where: short stacking energy: -205.181 Base-Backbone interact. energy: 0.559 local terms energy: -425.881069 where: bonds (distance) C4'-P energy: -133.410 bonds (distance) P-C4' energy: -131.929 flat angles C4'-P-C4' energy: -96.253 flat angles P-C4'-P energy: -82.225 tors. eta vs tors. theta energy: 17.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -602.758221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.758221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.758221 (E_RNA) where: Base-Base interactions energy: -200.872 where: short stacking energy: -170.669 Base-Backbone interact. energy: 0.038 local terms energy: -401.924709 where: bonds (distance) C4'-P energy: -120.047 bonds (distance) P-C4' energy: -133.912 flat angles C4'-P-C4' energy: -119.687 flat angles P-C4'-P energy: -57.763 tors. eta vs tors. theta energy: 29.484 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: 158 Temperature: 1.350000 Total energy: -537.270037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.270037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.270037 (E_RNA) where: Base-Base interactions energy: -168.114 where: short stacking energy: -139.716 Base-Backbone interact. energy: 1.048 local terms energy: -370.203485 where: bonds (distance) C4'-P energy: -132.450 bonds (distance) P-C4' energy: -140.234 flat angles C4'-P-C4' energy: -85.425 flat angles P-C4'-P energy: -58.224 tors. eta vs tors. theta energy: 46.131 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: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1838.749507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.749507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.749507 (E_RNA) where: Base-Base interactions energy: -1073.237 where: short stacking energy: -597.927 Base-Backbone interact. energy: -2.267 local terms energy: -763.244924 where: bonds (distance) C4'-P energy: -156.697 bonds (distance) P-C4' energy: -172.273 flat angles C4'-P-C4' energy: -167.439 flat angles P-C4'-P energy: -105.310 tors. eta vs tors. theta energy: -161.527 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: 6 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -1542.673880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.673880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.673880 (E_RNA) where: Base-Base interactions energy: -831.323 where: short stacking energy: -498.090 Base-Backbone interact. energy: 4.194 local terms energy: -715.544946 where: bonds (distance) C4'-P energy: -156.796 bonds (distance) P-C4' energy: -165.292 flat angles C4'-P-C4' energy: -163.887 flat angles P-C4'-P energy: -100.460 tors. eta vs tors. theta energy: -129.110 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: 1 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -1103.025680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.025680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.025680 (E_RNA) where: Base-Base interactions energy: -497.235 where: short stacking energy: -366.336 Base-Backbone interact. energy: -0.738 local terms energy: -605.052620 where: bonds (distance) C4'-P energy: -149.568 bonds (distance) P-C4' energy: -158.272 flat angles C4'-P-C4' energy: -144.803 flat angles P-C4'-P energy: -83.148 tors. eta vs tors. theta energy: -69.260 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: 2 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -978.962123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.962123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.962123 (E_RNA) where: Base-Base interactions energy: -442.701 where: short stacking energy: -315.745 Base-Backbone interact. energy: -0.555 local terms energy: -535.706539 where: bonds (distance) C4'-P energy: -145.938 bonds (distance) P-C4' energy: -148.051 flat angles C4'-P-C4' energy: -137.115 flat angles P-C4'-P energy: -68.241 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -812.303750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.303750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.303750 (E_RNA) where: Base-Base interactions energy: -299.516 where: short stacking energy: -261.932 Base-Backbone interact. energy: -0.309 local terms energy: -512.478277 where: bonds (distance) C4'-P energy: -138.208 bonds (distance) P-C4' energy: -152.923 flat angles C4'-P-C4' energy: -107.285 flat angles P-C4'-P energy: -93.587 tors. eta vs tors. theta energy: -20.475 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: 3 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -724.225027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.225027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.225027 (E_RNA) where: Base-Base interactions energy: -230.801 where: short stacking energy: -209.751 Base-Backbone interact. energy: 2.556 local terms energy: -495.980549 where: bonds (distance) C4'-P energy: -138.581 bonds (distance) P-C4' energy: -157.541 flat angles C4'-P-C4' energy: -125.802 flat angles P-C4'-P energy: -75.810 tors. eta vs tors. theta energy: 1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -620.457338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.457338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.457338 (E_RNA) where: Base-Base interactions energy: -200.445 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.259 local terms energy: -419.753503 where: bonds (distance) C4'-P energy: -147.366 bonds (distance) P-C4' energy: -129.879 flat angles C4'-P-C4' energy: -122.564 flat angles P-C4'-P energy: -54.593 tors. eta vs tors. theta energy: 34.649 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: 159 Temperature: 1.350000 Total energy: -580.996832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.996832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.996832 (E_RNA) where: Base-Base interactions energy: -191.756 where: short stacking energy: -163.488 Base-Backbone interact. energy: 2.450 local terms energy: -391.690624 where: bonds (distance) C4'-P energy: -116.394 bonds (distance) P-C4' energy: -143.918 flat angles C4'-P-C4' energy: -91.454 flat angles P-C4'-P energy: -64.653 tors. eta vs tors. theta energy: 24.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1842.443878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.443878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.443878 (E_RNA) where: Base-Base interactions energy: -1069.498 where: short stacking energy: -623.674 Base-Backbone interact. energy: -1.460 local terms energy: -771.486315 where: bonds (distance) C4'-P energy: -163.197 bonds (distance) P-C4' energy: -169.587 flat angles C4'-P-C4' energy: -172.143 flat angles P-C4'-P energy: -97.455 tors. eta vs tors. theta energy: -169.104 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: 6 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -1550.545964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.545964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.545964 (E_RNA) where: Base-Base interactions energy: -852.191 where: short stacking energy: -550.995 Base-Backbone interact. energy: -2.453 local terms energy: -695.901782 where: bonds (distance) C4'-P energy: -139.676 bonds (distance) P-C4' energy: -160.402 flat angles C4'-P-C4' energy: -158.288 flat angles P-C4'-P energy: -117.099 tors. eta vs tors. theta energy: -120.437 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: 1 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -1184.024848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.024848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.024848 (E_RNA) where: Base-Base interactions energy: -526.042 where: short stacking energy: -400.513 Base-Backbone interact. energy: -0.872 local terms energy: -657.111374 where: bonds (distance) C4'-P energy: -152.628 bonds (distance) P-C4' energy: -165.912 flat angles C4'-P-C4' energy: -152.444 flat angles P-C4'-P energy: -100.182 tors. eta vs tors. theta energy: -85.946 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: 2 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -977.756301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.756301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.756301 (E_RNA) where: Base-Base interactions energy: -417.774 where: short stacking energy: -303.111 Base-Backbone interact. energy: -1.785 local terms energy: -558.197727 where: bonds (distance) C4'-P energy: -148.355 bonds (distance) P-C4' energy: -136.395 flat angles C4'-P-C4' energy: -131.446 flat angles P-C4'-P energy: -92.246 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -802.497741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.497741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.497741 (E_RNA) where: Base-Base interactions energy: -315.058 where: short stacking energy: -280.332 Base-Backbone interact. energy: -2.206 local terms energy: -485.233588 where: bonds (distance) C4'-P energy: -141.485 bonds (distance) P-C4' energy: -142.498 flat angles C4'-P-C4' energy: -114.616 flat angles P-C4'-P energy: -72.388 tors. eta vs tors. theta energy: -14.247 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: 3 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -694.608189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.608189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.608189 (E_RNA) where: Base-Base interactions energy: -247.795 where: short stacking energy: -227.001 Base-Backbone interact. energy: -0.548 local terms energy: -446.265356 where: bonds (distance) C4'-P energy: -129.092 bonds (distance) P-C4' energy: -140.416 flat angles C4'-P-C4' energy: -94.222 flat angles P-C4'-P energy: -93.159 tors. eta vs tors. theta energy: 10.624 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: 160 Temperature: 1.285714 Total energy: -658.321262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.321262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.321262 (E_RNA) where: Base-Base interactions energy: -209.508 where: short stacking energy: -204.220 Base-Backbone interact. energy: 9.483 local terms energy: -458.295937 where: bonds (distance) C4'-P energy: -130.482 bonds (distance) P-C4' energy: -132.844 flat angles C4'-P-C4' energy: -142.042 flat angles P-C4'-P energy: -68.545 tors. eta vs tors. theta energy: 15.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -555.631021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.631021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.631021 (E_RNA) where: Base-Base interactions energy: -160.416 where: short stacking energy: -141.157 Base-Backbone interact. energy: -0.431 local terms energy: -394.783637 where: bonds (distance) C4'-P energy: -136.713 bonds (distance) P-C4' energy: -124.476 flat angles C4'-P-C4' energy: -101.228 flat angles P-C4'-P energy: -74.977 tors. eta vs tors. theta energy: 42.610 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: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1817.887832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.887832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.887832 (E_RNA) where: Base-Base interactions energy: -1053.486 where: short stacking energy: -608.381 Base-Backbone interact. energy: -5.257 local terms energy: -759.145029 where: bonds (distance) C4'-P energy: -158.515 bonds (distance) P-C4' energy: -154.378 flat angles C4'-P-C4' energy: -165.205 flat angles P-C4'-P energy: -109.484 tors. eta vs tors. theta energy: -171.562 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: 6 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -1536.392345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.392345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.392345 (E_RNA) where: Base-Base interactions energy: -842.127 where: short stacking energy: -531.857 Base-Backbone interact. energy: -0.169 local terms energy: -694.095814 where: bonds (distance) C4'-P energy: -153.471 bonds (distance) P-C4' energy: -147.622 flat angles C4'-P-C4' energy: -178.706 flat angles P-C4'-P energy: -88.731 tors. eta vs tors. theta energy: -125.566 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: 1 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -1200.668772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.668772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.668772 (E_RNA) where: Base-Base interactions energy: -567.664 where: short stacking energy: -457.176 Base-Backbone interact. energy: 0.294 local terms energy: -633.298802 where: bonds (distance) C4'-P energy: -144.605 bonds (distance) P-C4' energy: -148.999 flat angles C4'-P-C4' energy: -151.577 flat angles P-C4'-P energy: -101.668 tors. eta vs tors. theta energy: -86.449 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: 2 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -957.296718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.296718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.296718 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -306.920 Base-Backbone interact. energy: 0.409 local terms energy: -540.303723 where: bonds (distance) C4'-P energy: -152.763 bonds (distance) P-C4' energy: -148.621 flat angles C4'-P-C4' energy: -124.271 flat angles P-C4'-P energy: -89.439 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -842.690652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.690652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.690652 (E_RNA) where: Base-Base interactions energy: -319.218 where: short stacking energy: -293.501 Base-Backbone interact. energy: -3.027 local terms energy: -520.445904 where: bonds (distance) C4'-P energy: -139.864 bonds (distance) P-C4' energy: -151.518 flat angles C4'-P-C4' energy: -121.500 flat angles P-C4'-P energy: -72.268 tors. eta vs tors. theta energy: -35.297 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: 3 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -769.996535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.996535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.996535 (E_RNA) where: Base-Base interactions energy: -279.160 where: short stacking energy: -245.511 Base-Backbone interact. energy: 1.918 local terms energy: -492.755199 where: bonds (distance) C4'-P energy: -133.083 bonds (distance) P-C4' energy: -157.752 flat angles C4'-P-C4' energy: -112.443 flat angles P-C4'-P energy: -69.373 tors. eta vs tors. theta energy: -20.104 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: 161 Temperature: 1.285714 Total energy: -679.901034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.901034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.901034 (E_RNA) where: Base-Base interactions energy: -230.303 where: short stacking energy: -190.649 Base-Backbone interact. energy: 5.171 local terms energy: -454.769464 where: bonds (distance) C4'-P energy: -128.529 bonds (distance) P-C4' energy: -142.275 flat angles C4'-P-C4' energy: -107.114 flat angles P-C4'-P energy: -72.177 tors. eta vs tors. theta energy: -4.674 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: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -629.972775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.972775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.972775 (E_RNA) where: Base-Base interactions energy: -188.812 where: short stacking energy: -185.754 Base-Backbone interact. energy: -2.719 local terms energy: -438.442088 where: bonds (distance) C4'-P energy: -118.721 bonds (distance) P-C4' energy: -147.910 flat angles C4'-P-C4' energy: -131.452 flat angles P-C4'-P energy: -61.775 tors. eta vs tors. theta energy: 21.416 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: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1800.318006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.318006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.318006 (E_RNA) where: Base-Base interactions energy: -1027.901 where: short stacking energy: -562.569 Base-Backbone interact. energy: -2.716 local terms energy: -769.701796 where: bonds (distance) C4'-P energy: -159.726 bonds (distance) P-C4' energy: -162.941 flat angles C4'-P-C4' energy: -163.817 flat angles P-C4'-P energy: -131.303 tors. eta vs tors. theta energy: -151.916 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: 6 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -1492.964881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.964881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.964881 (E_RNA) where: Base-Base interactions energy: -814.460 where: short stacking energy: -508.797 Base-Backbone interact. energy: 1.650 local terms energy: -680.154671 where: bonds (distance) C4'-P energy: -140.675 bonds (distance) P-C4' energy: -149.549 flat angles C4'-P-C4' energy: -170.511 flat angles P-C4'-P energy: -119.620 tors. eta vs tors. theta energy: -99.800 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: 1 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -1152.608585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.608585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.608585 (E_RNA) where: Base-Base interactions energy: -537.045 where: short stacking energy: -394.749 Base-Backbone interact. energy: -1.803 local terms energy: -613.759800 where: bonds (distance) C4'-P energy: -139.581 bonds (distance) P-C4' energy: -155.992 flat angles C4'-P-C4' energy: -147.728 flat angles P-C4'-P energy: -89.579 tors. eta vs tors. theta energy: -80.880 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: 2 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -982.144361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.144361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.144361 (E_RNA) where: Base-Base interactions energy: -451.844 where: short stacking energy: -329.336 Base-Backbone interact. energy: 1.829 local terms energy: -532.129524 where: bonds (distance) C4'-P energy: -130.646 bonds (distance) P-C4' energy: -150.898 flat angles C4'-P-C4' energy: -144.239 flat angles P-C4'-P energy: -80.075 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -892.343987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.343987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.343987 (E_RNA) where: Base-Base interactions energy: -334.621 where: short stacking energy: -307.768 Base-Backbone interact. energy: -1.417 local terms energy: -556.305474 where: bonds (distance) C4'-P energy: -142.558 bonds (distance) P-C4' energy: -151.354 flat angles C4'-P-C4' energy: -143.440 flat angles P-C4'-P energy: -75.469 tors. eta vs tors. theta energy: -43.485 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: 3 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -764.969814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.969814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.969814 (E_RNA) where: Base-Base interactions energy: -279.206 where: short stacking energy: -236.352 Base-Backbone interact. energy: 0.408 local terms energy: -486.172110 where: bonds (distance) C4'-P energy: -155.530 bonds (distance) P-C4' energy: -138.836 flat angles C4'-P-C4' energy: -127.797 flat angles P-C4'-P energy: -71.619 tors. eta vs tors. theta energy: 7.610 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: 162 Temperature: 1.285714 Total energy: -598.859675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.859675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.859675 (E_RNA) where: Base-Base interactions energy: -219.692 where: short stacking energy: -179.507 Base-Backbone interact. energy: 0.070 local terms energy: -379.237044 where: bonds (distance) C4'-P energy: -120.057 bonds (distance) P-C4' energy: -132.631 flat angles C4'-P-C4' energy: -95.890 flat angles P-C4'-P energy: -53.238 tors. eta vs tors. theta energy: 22.579 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: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -553.748823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.748823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.748823 (E_RNA) where: Base-Base interactions energy: -180.307 where: short stacking energy: -164.725 Base-Backbone interact. energy: 5.987 local terms energy: -379.427988 where: bonds (distance) C4'-P energy: -116.340 bonds (distance) P-C4' energy: -156.086 flat angles C4'-P-C4' energy: -71.297 flat angles P-C4'-P energy: -74.417 tors. eta vs tors. theta energy: 38.712 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: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1876.606871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.606871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.606871 (E_RNA) where: Base-Base interactions energy: -1105.215 where: short stacking energy: -628.557 Base-Backbone interact. energy: -3.456 local terms energy: -767.935543 where: bonds (distance) C4'-P energy: -151.670 bonds (distance) P-C4' energy: -158.961 flat angles C4'-P-C4' energy: -172.442 flat angles P-C4'-P energy: -115.045 tors. eta vs tors. theta energy: -169.818 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: 6 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -1479.444137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.444137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.444137 (E_RNA) where: Base-Base interactions energy: -812.582 where: short stacking energy: -483.588 Base-Backbone interact. energy: -1.793 local terms energy: -665.069616 where: bonds (distance) C4'-P energy: -161.361 bonds (distance) P-C4' energy: -162.910 flat angles C4'-P-C4' energy: -149.908 flat angles P-C4'-P energy: -105.793 tors. eta vs tors. theta energy: -85.097 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: 1 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -1135.491335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.491335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.491335 (E_RNA) where: Base-Base interactions energy: -497.811 where: short stacking energy: -369.220 Base-Backbone interact. energy: 1.594 local terms energy: -639.274511 where: bonds (distance) C4'-P energy: -158.355 bonds (distance) P-C4' energy: -165.118 flat angles C4'-P-C4' energy: -144.047 flat angles P-C4'-P energy: -105.713 tors. eta vs tors. theta energy: -66.041 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: 2 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -967.920135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.920135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.920135 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -330.437 Base-Backbone interact. energy: -2.841 local terms energy: -525.649339 where: bonds (distance) C4'-P energy: -130.645 bonds (distance) P-C4' energy: -150.367 flat angles C4'-P-C4' energy: -134.640 flat angles P-C4'-P energy: -62.848 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -815.649922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.649922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.649922 (E_RNA) where: Base-Base interactions energy: -282.505 where: short stacking energy: -254.350 Base-Backbone interact. energy: -0.587 local terms energy: -532.557885 where: bonds (distance) C4'-P energy: -156.938 bonds (distance) P-C4' energy: -145.857 flat angles C4'-P-C4' energy: -136.150 flat angles P-C4'-P energy: -78.517 tors. eta vs tors. theta energy: -15.096 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: 3 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -788.468884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.468884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.468884 (E_RNA) where: Base-Base interactions energy: -294.365 where: short stacking energy: -264.205 Base-Backbone interact. energy: 2.121 local terms energy: -496.224476 where: bonds (distance) C4'-P energy: -137.053 bonds (distance) P-C4' energy: -147.932 flat angles C4'-P-C4' energy: -119.751 flat angles P-C4'-P energy: -68.388 tors. eta vs tors. theta energy: -23.101 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: 163 Temperature: 1.285714 Total energy: -628.174921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.174921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.174921 (E_RNA) where: Base-Base interactions energy: -191.815 where: short stacking energy: -173.026 Base-Backbone interact. energy: 1.883 local terms energy: -438.243518 where: bonds (distance) C4'-P energy: -133.138 bonds (distance) P-C4' energy: -141.132 flat angles C4'-P-C4' energy: -128.049 flat angles P-C4'-P energy: -55.063 tors. eta vs tors. theta energy: 19.139 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: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -559.081090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.081090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.081090 (E_RNA) where: Base-Base interactions energy: -169.383 where: short stacking energy: -148.805 Base-Backbone interact. energy: 2.388 local terms energy: -392.085781 where: bonds (distance) C4'-P energy: -121.395 bonds (distance) P-C4' energy: -133.141 flat angles C4'-P-C4' energy: -124.432 flat angles P-C4'-P energy: -46.882 tors. eta vs tors. theta energy: 33.764 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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1877.396421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.396421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.396421 (E_RNA) where: Base-Base interactions energy: -1105.589 where: short stacking energy: -627.186 Base-Backbone interact. energy: -2.498 local terms energy: -769.308872 where: bonds (distance) C4'-P energy: -162.325 bonds (distance) P-C4' energy: -163.369 flat angles C4'-P-C4' energy: -180.737 flat angles P-C4'-P energy: -99.236 tors. eta vs tors. theta energy: -163.641 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: 6 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -1471.146288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.146288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.146288 (E_RNA) where: Base-Base interactions energy: -808.743 where: short stacking energy: -487.175 Base-Backbone interact. energy: -0.515 local terms energy: -661.888199 where: bonds (distance) C4'-P energy: -149.794 bonds (distance) P-C4' energy: -168.424 flat angles C4'-P-C4' energy: -156.315 flat angles P-C4'-P energy: -101.184 tors. eta vs tors. theta energy: -86.171 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: 1 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -1083.024166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.024166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.024166 (E_RNA) where: Base-Base interactions energy: -469.822 where: short stacking energy: -350.064 Base-Backbone interact. energy: 1.177 local terms energy: -614.379222 where: bonds (distance) C4'-P energy: -157.721 bonds (distance) P-C4' energy: -152.075 flat angles C4'-P-C4' energy: -150.484 flat angles P-C4'-P energy: -102.647 tors. eta vs tors. theta energy: -51.452 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: 2 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -905.505318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.505318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.505318 (E_RNA) where: Base-Base interactions energy: -350.738 where: short stacking energy: -282.879 Base-Backbone interact. energy: 3.222 local terms energy: -557.988858 where: bonds (distance) C4'-P energy: -138.477 bonds (distance) P-C4' energy: -169.203 flat angles C4'-P-C4' energy: -133.001 flat angles P-C4'-P energy: -79.427 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -849.123466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.123466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.123466 (E_RNA) where: Base-Base interactions energy: -327.423 where: short stacking energy: -305.931 Base-Backbone interact. energy: 1.038 local terms energy: -522.738323 where: bonds (distance) C4'-P energy: -132.961 bonds (distance) P-C4' energy: -142.902 flat angles C4'-P-C4' energy: -147.709 flat angles P-C4'-P energy: -89.956 tors. eta vs tors. theta energy: -9.211 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: 3 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -658.082062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.082062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.082062 (E_RNA) where: Base-Base interactions energy: -207.663 where: short stacking energy: -198.740 Base-Backbone interact. energy: 1.772 local terms energy: -452.764465 where: bonds (distance) C4'-P energy: -133.034 bonds (distance) P-C4' energy: -154.617 flat angles C4'-P-C4' energy: -122.408 flat angles P-C4'-P energy: -62.162 tors. eta vs tors. theta energy: 19.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -629.110162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.110162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.110162 (E_RNA) where: Base-Base interactions energy: -213.979 where: short stacking energy: -184.311 Base-Backbone interact. energy: 3.636 local terms energy: -418.766390 where: bonds (distance) C4'-P energy: -138.868 bonds (distance) P-C4' energy: -144.823 flat angles C4'-P-C4' energy: -121.938 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: 29.053 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: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -582.499169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.499169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.499169 (E_RNA) where: Base-Base interactions energy: -203.185 where: short stacking energy: -168.368 Base-Backbone interact. energy: -4.029 local terms energy: -375.285369 where: bonds (distance) C4'-P energy: -110.953 bonds (distance) P-C4' energy: -134.929 flat angles C4'-P-C4' energy: -103.670 flat angles P-C4'-P energy: -66.744 tors. eta vs tors. theta energy: 41.011 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: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1855.050808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.050808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.050808 (E_RNA) where: Base-Base interactions energy: -1095.549 where: short stacking energy: -641.756 Base-Backbone interact. energy: -1.179 local terms energy: -758.323115 where: bonds (distance) C4'-P energy: -149.657 bonds (distance) P-C4' energy: -168.411 flat angles C4'-P-C4' energy: -169.950 flat angles P-C4'-P energy: -102.327 tors. eta vs tors. theta energy: -167.978 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: 6 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -1457.910703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.910703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.910703 (E_RNA) where: Base-Base interactions energy: -816.981 where: short stacking energy: -494.696 Base-Backbone interact. energy: -2.373 local terms energy: -638.557021 where: bonds (distance) C4'-P energy: -142.484 bonds (distance) P-C4' energy: -169.467 flat angles C4'-P-C4' energy: -156.509 flat angles P-C4'-P energy: -89.166 tors. eta vs tors. theta energy: -80.930 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: 1 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -1129.844049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.844049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.844049 (E_RNA) where: Base-Base interactions energy: -538.306 where: short stacking energy: -405.332 Base-Backbone interact. energy: -1.400 local terms energy: -590.137922 where: bonds (distance) C4'-P energy: -149.335 bonds (distance) P-C4' energy: -140.852 flat angles C4'-P-C4' energy: -152.222 flat angles P-C4'-P energy: -81.799 tors. eta vs tors. theta energy: -65.930 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: 2 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -981.104039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.104039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.104039 (E_RNA) where: Base-Base interactions energy: -409.485 where: short stacking energy: -347.633 Base-Backbone interact. energy: -1.616 local terms energy: -570.003474 where: bonds (distance) C4'-P energy: -148.492 bonds (distance) P-C4' energy: -150.160 flat angles C4'-P-C4' energy: -149.433 flat angles P-C4'-P energy: -76.574 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -830.663206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.663206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.663206 (E_RNA) where: Base-Base interactions energy: -318.141 where: short stacking energy: -276.145 Base-Backbone interact. energy: -1.533 local terms energy: -510.989124 where: bonds (distance) C4'-P energy: -137.127 bonds (distance) P-C4' energy: -154.719 flat angles C4'-P-C4' energy: -125.548 flat angles P-C4'-P energy: -73.926 tors. eta vs tors. theta energy: -19.669 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: 8 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -698.334661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.334661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.334661 (E_RNA) where: Base-Base interactions energy: -245.018 where: short stacking energy: -201.498 Base-Backbone interact. energy: 2.862 local terms energy: -456.179423 where: bonds (distance) C4'-P energy: -128.471 bonds (distance) P-C4' energy: -156.327 flat angles C4'-P-C4' energy: -132.999 flat angles P-C4'-P energy: -60.431 tors. eta vs tors. theta energy: 22.049 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: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -665.638496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.638496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.638496 (E_RNA) where: Base-Base interactions energy: -234.801 where: short stacking energy: -197.579 Base-Backbone interact. energy: 14.004 local terms energy: -444.841732 where: bonds (distance) C4'-P energy: -133.652 bonds (distance) P-C4' energy: -134.513 flat angles C4'-P-C4' energy: -103.228 flat angles P-C4'-P energy: -88.619 tors. eta vs tors. theta energy: 15.170 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: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -538.562543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.562543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.562543 (E_RNA) where: Base-Base interactions energy: -157.760 where: short stacking energy: -145.312 Base-Backbone interact. energy: 5.061 local terms energy: -385.864267 where: bonds (distance) C4'-P energy: -118.846 bonds (distance) P-C4' energy: -138.745 flat angles C4'-P-C4' energy: -113.687 flat angles P-C4'-P energy: -42.134 tors. eta vs tors. theta energy: 27.547 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: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1845.041650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.041650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.041650 (E_RNA) where: Base-Base interactions energy: -1098.539 where: short stacking energy: -619.134 Base-Backbone interact. energy: -4.021 local terms energy: -742.481660 where: bonds (distance) C4'-P energy: -156.151 bonds (distance) P-C4' energy: -166.207 flat angles C4'-P-C4' energy: -159.729 flat angles P-C4'-P energy: -101.551 tors. eta vs tors. theta energy: -158.845 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: 6 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -1543.137421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.137421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.137421 (E_RNA) where: Base-Base interactions energy: -882.704 where: short stacking energy: -542.164 Base-Backbone interact. energy: -3.876 local terms energy: -656.557983 where: bonds (distance) C4'-P energy: -142.570 bonds (distance) P-C4' energy: -166.616 flat angles C4'-P-C4' energy: -152.062 flat angles P-C4'-P energy: -104.000 tors. eta vs tors. theta energy: -91.310 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: 1 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -1140.990719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.990719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.990719 (E_RNA) where: Base-Base interactions energy: -545.209 where: short stacking energy: -403.729 Base-Backbone interact. energy: -2.835 local terms energy: -592.946069 where: bonds (distance) C4'-P energy: -132.181 bonds (distance) P-C4' energy: -161.657 flat angles C4'-P-C4' energy: -137.528 flat angles P-C4'-P energy: -94.373 tors. eta vs tors. theta energy: -67.207 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: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -917.979115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.979115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.979115 (E_RNA) where: Base-Base interactions energy: -365.564 where: short stacking energy: -298.208 Base-Backbone interact. energy: -2.246 local terms energy: -550.169652 where: bonds (distance) C4'-P energy: -150.055 bonds (distance) P-C4' energy: -167.919 flat angles C4'-P-C4' energy: -116.323 flat angles P-C4'-P energy: -98.160 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -784.681703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.681703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.681703 (E_RNA) where: Base-Base interactions energy: -295.300 where: short stacking energy: -255.173 Base-Backbone interact. energy: -0.158 local terms energy: -489.223480 where: bonds (distance) C4'-P energy: -154.250 bonds (distance) P-C4' energy: -126.524 flat angles C4'-P-C4' energy: -134.031 flat angles P-C4'-P energy: -72.142 tors. eta vs tors. theta energy: -2.276 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: 8 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -709.295446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.295446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.295446 (E_RNA) where: Base-Base interactions energy: -275.505 where: short stacking energy: -226.195 Base-Backbone interact. energy: 2.690 local terms energy: -436.480505 where: bonds (distance) C4'-P energy: -125.896 bonds (distance) P-C4' energy: -129.751 flat angles C4'-P-C4' energy: -112.750 flat angles P-C4'-P energy: -64.150 tors. eta vs tors. theta energy: -3.934 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: 3 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -596.750565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.750565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.750565 (E_RNA) where: Base-Base interactions energy: -211.065 where: short stacking energy: -173.754 Base-Backbone interact. energy: -0.392 local terms energy: -385.293776 where: bonds (distance) C4'-P energy: -115.772 bonds (distance) P-C4' energy: -122.660 flat angles C4'-P-C4' energy: -116.098 flat angles P-C4'-P energy: -64.675 tors. eta vs tors. theta energy: 33.912 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: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -562.729193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.729193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.729193 (E_RNA) where: Base-Base interactions energy: -163.347 where: short stacking energy: -136.779 Base-Backbone interact. energy: 2.833 local terms energy: -402.215400 where: bonds (distance) C4'-P energy: -126.130 bonds (distance) P-C4' energy: -109.788 flat angles C4'-P-C4' energy: -141.793 flat angles P-C4'-P energy: -59.760 tors. eta vs tors. theta energy: 35.255 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: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1870.185312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.185312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.185312 (E_RNA) where: Base-Base interactions energy: -1109.006 where: short stacking energy: -652.409 Base-Backbone interact. energy: -1.616 local terms energy: -759.563674 where: bonds (distance) C4'-P energy: -142.505 bonds (distance) P-C4' energy: -166.872 flat angles C4'-P-C4' energy: -182.452 flat angles P-C4'-P energy: -102.333 tors. eta vs tors. theta energy: -165.400 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: 6 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -1560.930340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.930340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.930340 (E_RNA) where: Base-Base interactions energy: -887.473 where: short stacking energy: -511.765 Base-Backbone interact. energy: -5.465 local terms energy: -667.992761 where: bonds (distance) C4'-P energy: -160.622 bonds (distance) P-C4' energy: -149.645 flat angles C4'-P-C4' energy: -154.952 flat angles P-C4'-P energy: -101.999 tors. eta vs tors. theta energy: -100.775 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: 1 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -1121.236868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.236868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.236868 (E_RNA) where: Base-Base interactions energy: -505.804 where: short stacking energy: -411.329 Base-Backbone interact. energy: -2.271 local terms energy: -613.161873 where: bonds (distance) C4'-P energy: -149.306 bonds (distance) P-C4' energy: -153.417 flat angles C4'-P-C4' energy: -149.611 flat angles P-C4'-P energy: -87.593 tors. eta vs tors. theta energy: -73.236 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: 2 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -891.941118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.941118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.941118 (E_RNA) where: Base-Base interactions energy: -327.277 where: short stacking energy: -288.016 Base-Backbone interact. energy: 1.038 local terms energy: -565.702741 where: bonds (distance) C4'-P energy: -141.195 bonds (distance) P-C4' energy: -163.790 flat angles C4'-P-C4' energy: -135.750 flat angles P-C4'-P energy: -91.729 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -767.443068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.443068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.443068 (E_RNA) where: Base-Base interactions energy: -284.695 where: short stacking energy: -246.079 Base-Backbone interact. energy: -2.013 local terms energy: -480.735337 where: bonds (distance) C4'-P energy: -130.356 bonds (distance) P-C4' energy: -138.146 flat angles C4'-P-C4' energy: -139.559 flat angles P-C4'-P energy: -70.310 tors. eta vs tors. theta energy: -2.365 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: 8 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -679.478543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.478543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.478543 (E_RNA) where: Base-Base interactions energy: -215.650 where: short stacking energy: -193.377 Base-Backbone interact. energy: 3.222 local terms energy: -467.049900 where: bonds (distance) C4'-P energy: -135.770 bonds (distance) P-C4' energy: -136.213 flat angles C4'-P-C4' energy: -131.626 flat angles P-C4'-P energy: -82.772 tors. eta vs tors. theta energy: 19.331 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: 3 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -661.698157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.698157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.698157 (E_RNA) where: Base-Base interactions energy: -230.187 where: short stacking energy: -187.015 Base-Backbone interact. energy: -4.691 local terms energy: -426.819489 where: bonds (distance) C4'-P energy: -129.505 bonds (distance) P-C4' energy: -132.265 flat angles C4'-P-C4' energy: -109.417 flat angles P-C4'-P energy: -63.145 tors. eta vs tors. theta energy: 7.513 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: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -550.592358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.592358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.592358 (E_RNA) where: Base-Base interactions energy: -178.586 where: short stacking energy: -163.910 Base-Backbone interact. energy: 5.979 local terms energy: -377.985039 where: bonds (distance) C4'-P energy: -116.066 bonds (distance) P-C4' energy: -119.136 flat angles C4'-P-C4' energy: -138.153 flat angles P-C4'-P energy: -43.480 tors. eta vs tors. theta energy: 38.849 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: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1797.311479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.311479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.311479 (E_RNA) where: Base-Base interactions energy: -1067.069 where: short stacking energy: -594.372 Base-Backbone interact. energy: -3.313 local terms energy: -726.929605 where: bonds (distance) C4'-P energy: -150.105 bonds (distance) P-C4' energy: -156.934 flat angles C4'-P-C4' energy: -177.945 flat angles P-C4'-P energy: -99.985 tors. eta vs tors. theta energy: -141.961 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: 6 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -1512.331782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.331782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.331782 (E_RNA) where: Base-Base interactions energy: -848.652 where: short stacking energy: -498.986 Base-Backbone interact. energy: -1.897 local terms energy: -661.782770 where: bonds (distance) C4'-P energy: -153.234 bonds (distance) P-C4' energy: -163.028 flat angles C4'-P-C4' energy: -159.113 flat angles P-C4'-P energy: -97.031 tors. eta vs tors. theta energy: -89.376 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: 1 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -1175.250818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.250818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.250818 (E_RNA) where: Base-Base interactions energy: -521.334 where: short stacking energy: -405.958 Base-Backbone interact. energy: -3.970 local terms energy: -649.946143 where: bonds (distance) C4'-P energy: -150.522 bonds (distance) P-C4' energy: -161.680 flat angles C4'-P-C4' energy: -152.112 flat angles P-C4'-P energy: -95.098 tors. eta vs tors. theta energy: -90.534 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: 2 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -983.269763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.269763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.269763 (E_RNA) where: Base-Base interactions energy: -441.090 where: short stacking energy: -329.957 Base-Backbone interact. energy: -1.881 local terms energy: -540.298405 where: bonds (distance) C4'-P energy: -134.793 bonds (distance) P-C4' energy: -157.647 flat angles C4'-P-C4' energy: -128.861 flat angles P-C4'-P energy: -78.465 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -780.423120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.423120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.423120 (E_RNA) where: Base-Base interactions energy: -281.285 where: short stacking energy: -241.090 Base-Backbone interact. energy: -1.853 local terms energy: -497.285191 where: bonds (distance) C4'-P energy: -127.808 bonds (distance) P-C4' energy: -168.121 flat angles C4'-P-C4' energy: -130.512 flat angles P-C4'-P energy: -86.734 tors. eta vs tors. theta energy: 15.890 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: 8 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -772.041577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.041577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.041577 (E_RNA) where: Base-Base interactions energy: -306.248 where: short stacking energy: -238.118 Base-Backbone interact. energy: -1.196 local terms energy: -464.597755 where: bonds (distance) C4'-P energy: -153.253 bonds (distance) P-C4' energy: -142.755 flat angles C4'-P-C4' energy: -109.975 flat angles P-C4'-P energy: -68.518 tors. eta vs tors. theta energy: 9.904 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: 3 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -587.984110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.984110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.984110 (E_RNA) where: Base-Base interactions energy: -193.805 where: short stacking energy: -167.650 Base-Backbone interact. energy: 7.986 local terms energy: -402.165449 where: bonds (distance) C4'-P energy: -129.733 bonds (distance) P-C4' energy: -139.896 flat angles C4'-P-C4' energy: -113.887 flat angles P-C4'-P energy: -51.863 tors. eta vs tors. theta energy: 33.214 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: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -605.228228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.228228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.228228 (E_RNA) where: Base-Base interactions energy: -186.202 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.222 local terms energy: -418.803860 where: bonds (distance) C4'-P energy: -124.549 bonds (distance) P-C4' energy: -136.266 flat angles C4'-P-C4' energy: -105.509 flat angles P-C4'-P energy: -81.607 tors. eta vs tors. theta energy: 29.128 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: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1828.802559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.802559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.802559 (E_RNA) where: Base-Base interactions energy: -1073.172 where: short stacking energy: -603.611 Base-Backbone interact. energy: -2.408 local terms energy: -753.222367 where: bonds (distance) C4'-P energy: -155.666 bonds (distance) P-C4' energy: -170.553 flat angles C4'-P-C4' energy: -161.346 flat angles P-C4'-P energy: -109.559 tors. eta vs tors. theta energy: -156.099 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: 6 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -1540.428677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.428677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.428677 (E_RNA) where: Base-Base interactions energy: -885.517 where: short stacking energy: -517.410 Base-Backbone interact. energy: -1.045 local terms energy: -653.866089 where: bonds (distance) C4'-P energy: -153.477 bonds (distance) P-C4' energy: -153.749 flat angles C4'-P-C4' energy: -141.787 flat angles P-C4'-P energy: -103.410 tors. eta vs tors. theta energy: -101.443 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: 1 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -1125.167776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.167776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.167776 (E_RNA) where: Base-Base interactions energy: -512.764 where: short stacking energy: -390.052 Base-Backbone interact. energy: -2.297 local terms energy: -610.106150 where: bonds (distance) C4'-P energy: -159.287 bonds (distance) P-C4' energy: -148.249 flat angles C4'-P-C4' energy: -134.741 flat angles P-C4'-P energy: -99.259 tors. eta vs tors. theta energy: -68.570 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: 2 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -943.816514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.816514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.816514 (E_RNA) where: Base-Base interactions energy: -392.935 where: short stacking energy: -304.339 Base-Backbone interact. energy: 3.880 local terms energy: -554.760769 where: bonds (distance) C4'-P energy: -138.948 bonds (distance) P-C4' energy: -163.969 flat angles C4'-P-C4' energy: -146.630 flat angles P-C4'-P energy: -83.080 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -787.101422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.101422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.101422 (E_RNA) where: Base-Base interactions energy: -321.558 where: short stacking energy: -258.115 Base-Backbone interact. energy: -2.080 local terms energy: -463.463938 where: bonds (distance) C4'-P energy: -144.233 bonds (distance) P-C4' energy: -143.808 flat angles C4'-P-C4' energy: -138.938 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -11.223 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: 8 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -709.186325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.186325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.186325 (E_RNA) where: Base-Base interactions energy: -257.121 where: short stacking energy: -203.740 Base-Backbone interact. energy: 1.938 local terms energy: -454.002627 where: bonds (distance) C4'-P energy: -134.897 bonds (distance) P-C4' energy: -152.776 flat angles C4'-P-C4' energy: -115.414 flat angles P-C4'-P energy: -79.551 tors. eta vs tors. theta energy: 28.636 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: 3 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -612.841111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.841111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.841111 (E_RNA) where: Base-Base interactions energy: -190.351 where: short stacking energy: -168.203 Base-Backbone interact. energy: 2.739 local terms energy: -425.229545 where: bonds (distance) C4'-P energy: -134.673 bonds (distance) P-C4' energy: -125.530 flat angles C4'-P-C4' energy: -123.033 flat angles P-C4'-P energy: -67.136 tors. eta vs tors. theta energy: 25.143 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: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -567.138256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.138256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.138256 (E_RNA) where: Base-Base interactions energy: -196.900 where: short stacking energy: -157.535 Base-Backbone interact. energy: 0.537 local terms energy: -370.775870 where: bonds (distance) C4'-P energy: -122.060 bonds (distance) P-C4' energy: -124.119 flat angles C4'-P-C4' energy: -97.212 flat angles P-C4'-P energy: -60.175 tors. eta vs tors. theta energy: 32.792 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: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1807.030677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.030677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.030677 (E_RNA) where: Base-Base interactions energy: -1086.698 where: short stacking energy: -617.533 Base-Backbone interact. energy: 0.864 local terms energy: -721.196311 where: bonds (distance) C4'-P energy: -147.824 bonds (distance) P-C4' energy: -153.944 flat angles C4'-P-C4' energy: -165.523 flat angles P-C4'-P energy: -119.619 tors. eta vs tors. theta energy: -134.287 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: 6 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -1544.211810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.211810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.211810 (E_RNA) where: Base-Base interactions energy: -885.604 where: short stacking energy: -527.622 Base-Backbone interact. energy: -3.112 local terms energy: -655.495714 where: bonds (distance) C4'-P energy: -156.227 bonds (distance) P-C4' energy: -149.753 flat angles C4'-P-C4' energy: -144.924 flat angles P-C4'-P energy: -83.123 tors. eta vs tors. theta energy: -121.469 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: 1 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -1136.306376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.306376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.306376 (E_RNA) where: Base-Base interactions energy: -500.547 where: short stacking energy: -369.078 Base-Backbone interact. energy: -2.244 local terms energy: -633.515485 where: bonds (distance) C4'-P energy: -165.431 bonds (distance) P-C4' energy: -160.325 flat angles C4'-P-C4' energy: -144.950 flat angles P-C4'-P energy: -98.957 tors. eta vs tors. theta energy: -63.853 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: 2 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -949.761653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.761653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.761653 (E_RNA) where: Base-Base interactions energy: -420.156 where: short stacking energy: -346.947 Base-Backbone interact. energy: 4.341 local terms energy: -533.946361 where: bonds (distance) C4'-P energy: -129.781 bonds (distance) P-C4' energy: -142.484 flat angles C4'-P-C4' energy: -140.306 flat angles P-C4'-P energy: -77.901 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -781.631765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.631765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.631765 (E_RNA) where: Base-Base interactions energy: -314.074 where: short stacking energy: -271.942 Base-Backbone interact. energy: -2.068 local terms energy: -465.490084 where: bonds (distance) C4'-P energy: -126.178 bonds (distance) P-C4' energy: -150.229 flat angles C4'-P-C4' energy: -121.423 flat angles P-C4'-P energy: -70.642 tors. eta vs tors. theta energy: 2.982 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: 8 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -687.099172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.099172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.099172 (E_RNA) where: Base-Base interactions energy: -245.734 where: short stacking energy: -200.999 Base-Backbone interact. energy: 1.426 local terms energy: -442.791320 where: bonds (distance) C4'-P energy: -123.400 bonds (distance) P-C4' energy: -137.462 flat angles C4'-P-C4' energy: -125.220 flat angles P-C4'-P energy: -69.345 tors. eta vs tors. theta energy: 12.637 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: 3 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -602.505507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.505507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.505507 (E_RNA) where: Base-Base interactions energy: -175.556 where: short stacking energy: -168.335 Base-Backbone interact. energy: 1.207 local terms energy: -428.156811 where: bonds (distance) C4'-P energy: -119.180 bonds (distance) P-C4' energy: -129.856 flat angles C4'-P-C4' energy: -114.733 flat angles P-C4'-P energy: -78.541 tors. eta vs tors. theta energy: 14.152 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: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -539.307742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.307742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.307742 (E_RNA) where: Base-Base interactions energy: -151.856 where: short stacking energy: -135.068 Base-Backbone interact. energy: -1.118 local terms energy: -386.333009 where: bonds (distance) C4'-P energy: -114.769 bonds (distance) P-C4' energy: -155.326 flat angles C4'-P-C4' energy: -97.415 flat angles P-C4'-P energy: -64.551 tors. eta vs tors. theta energy: 45.728 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: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1819.792079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.792079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.792079 (E_RNA) where: Base-Base interactions energy: -1116.966 where: short stacking energy: -608.948 Base-Backbone interact. energy: -3.734 local terms energy: -699.092036 where: bonds (distance) C4'-P energy: -135.269 bonds (distance) P-C4' energy: -143.525 flat angles C4'-P-C4' energy: -166.732 flat angles P-C4'-P energy: -107.616 tors. eta vs tors. theta energy: -145.950 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: 6 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -1595.058866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.058866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.058866 (E_RNA) where: Base-Base interactions energy: -896.730 where: short stacking energy: -502.559 Base-Backbone interact. energy: -2.625 local terms energy: -695.703376 where: bonds (distance) C4'-P energy: -149.283 bonds (distance) P-C4' energy: -159.184 flat angles C4'-P-C4' energy: -161.321 flat angles P-C4'-P energy: -119.233 tors. eta vs tors. theta energy: -106.682 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: 1 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -1133.978473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.978473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.978473 (E_RNA) where: Base-Base interactions energy: -504.389 where: short stacking energy: -381.373 Base-Backbone interact. energy: -3.326 local terms energy: -626.263199 where: bonds (distance) C4'-P energy: -144.887 bonds (distance) P-C4' energy: -158.721 flat angles C4'-P-C4' energy: -155.876 flat angles P-C4'-P energy: -91.153 tors. eta vs tors. theta energy: -75.627 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: 2 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -922.114480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.114480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.114480 (E_RNA) where: Base-Base interactions energy: -393.169 where: short stacking energy: -311.515 Base-Backbone interact. energy: 0.087 local terms energy: -529.032591 where: bonds (distance) C4'-P energy: -119.082 bonds (distance) P-C4' energy: -154.707 flat angles C4'-P-C4' energy: -144.686 flat angles P-C4'-P energy: -88.279 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -786.952880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.952880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.952880 (E_RNA) where: Base-Base interactions energy: -268.801 where: short stacking energy: -237.553 Base-Backbone interact. energy: 1.876 local terms energy: -520.027464 where: bonds (distance) C4'-P energy: -152.258 bonds (distance) P-C4' energy: -150.266 flat angles C4'-P-C4' energy: -125.703 flat angles P-C4'-P energy: -92.617 tors. eta vs tors. theta energy: 0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -687.328797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.328797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.328797 (E_RNA) where: Base-Base interactions energy: -249.102 where: short stacking energy: -218.003 Base-Backbone interact. energy: -0.181 local terms energy: -438.045903 where: bonds (distance) C4'-P energy: -117.701 bonds (distance) P-C4' energy: -159.864 flat angles C4'-P-C4' energy: -133.525 flat angles P-C4'-P energy: -46.951 tors. eta vs tors. theta energy: 19.996 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: 3 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -561.594069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.594069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.594069 (E_RNA) where: Base-Base interactions energy: -150.099 where: short stacking energy: -126.455 Base-Backbone interact. energy: 3.376 local terms energy: -414.870748 where: bonds (distance) C4'-P energy: -133.323 bonds (distance) P-C4' energy: -140.252 flat angles C4'-P-C4' energy: -134.369 flat angles P-C4'-P energy: -51.186 tors. eta vs tors. theta energy: 44.259 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: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -559.475037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.475037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.475037 (E_RNA) where: Base-Base interactions energy: -174.629 where: short stacking energy: -158.832 Base-Backbone interact. energy: 1.532 local terms energy: -386.377923 where: bonds (distance) C4'-P energy: -114.342 bonds (distance) P-C4' energy: -140.692 flat angles C4'-P-C4' energy: -105.333 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: 24.748 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: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1818.453280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.453280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.453280 (E_RNA) where: Base-Base interactions energy: -1063.303 where: short stacking energy: -602.328 Base-Backbone interact. energy: -0.976 local terms energy: -754.174298 where: bonds (distance) C4'-P energy: -153.015 bonds (distance) P-C4' energy: -167.595 flat angles C4'-P-C4' energy: -179.890 flat angles P-C4'-P energy: -106.981 tors. eta vs tors. theta energy: -146.693 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: 6 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -1662.719924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.719924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.719924 (E_RNA) where: Base-Base interactions energy: -942.645 where: short stacking energy: -577.781 Base-Backbone interact. energy: -3.540 local terms energy: -716.534662 where: bonds (distance) C4'-P energy: -138.459 bonds (distance) P-C4' energy: -172.861 flat angles C4'-P-C4' energy: -173.897 flat angles P-C4'-P energy: -92.182 tors. eta vs tors. theta energy: -139.136 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: 1 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -1180.818487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.818487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.818487 (E_RNA) where: Base-Base interactions energy: -567.584 where: short stacking energy: -438.915 Base-Backbone interact. energy: -2.256 local terms energy: -610.977834 where: bonds (distance) C4'-P energy: -133.066 bonds (distance) P-C4' energy: -145.198 flat angles C4'-P-C4' energy: -149.214 flat angles P-C4'-P energy: -103.463 tors. eta vs tors. theta energy: -80.037 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: 2 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -893.966436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.966436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.966436 (E_RNA) where: Base-Base interactions energy: -357.017 where: short stacking energy: -282.008 Base-Backbone interact. energy: -1.031 local terms energy: -535.917757 where: bonds (distance) C4'-P energy: -147.918 bonds (distance) P-C4' energy: -152.254 flat angles C4'-P-C4' energy: -117.814 flat angles P-C4'-P energy: -96.038 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -820.381379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.381379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.381379 (E_RNA) where: Base-Base interactions energy: -292.474 where: short stacking energy: -255.982 Base-Backbone interact. energy: 1.235 local terms energy: -529.141824 where: bonds (distance) C4'-P energy: -149.106 bonds (distance) P-C4' energy: -158.892 flat angles C4'-P-C4' energy: -136.235 flat angles P-C4'-P energy: -79.269 tors. eta vs tors. theta energy: -5.640 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: 8 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -719.996125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.996125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.996125 (E_RNA) where: Base-Base interactions energy: -247.891 where: short stacking energy: -216.524 Base-Backbone interact. energy: -1.773 local terms energy: -470.332750 where: bonds (distance) C4'-P energy: -125.493 bonds (distance) P-C4' energy: -145.308 flat angles C4'-P-C4' energy: -97.437 flat angles P-C4'-P energy: -109.527 tors. eta vs tors. theta energy: 7.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -646.744174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.744174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.744174 (E_RNA) where: Base-Base interactions energy: -225.590 where: short stacking energy: -201.244 Base-Backbone interact. energy: -3.636 local terms energy: -417.518037 where: bonds (distance) C4'-P energy: -135.583 bonds (distance) P-C4' energy: -129.999 flat angles C4'-P-C4' energy: -119.760 flat angles P-C4'-P energy: -59.091 tors. eta vs tors. theta energy: 26.915 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: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -587.580410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.580410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.580410 (E_RNA) where: Base-Base interactions energy: -166.176 where: short stacking energy: -155.523 Base-Backbone interact. energy: 6.445 local terms energy: -427.849279 where: bonds (distance) C4'-P energy: -130.755 bonds (distance) P-C4' energy: -137.556 flat angles C4'-P-C4' energy: -131.020 flat angles P-C4'-P energy: -57.688 tors. eta vs tors. theta energy: 29.170 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: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1825.833464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.833464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.833464 (E_RNA) where: Base-Base interactions energy: -1080.286 where: short stacking energy: -600.951 Base-Backbone interact. energy: -3.523 local terms energy: -742.023922 where: bonds (distance) C4'-P energy: -163.116 bonds (distance) P-C4' energy: -168.123 flat angles C4'-P-C4' energy: -159.125 flat angles P-C4'-P energy: -111.924 tors. eta vs tors. theta energy: -139.736 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: 6 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -1632.799792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.799792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.799792 (E_RNA) where: Base-Base interactions energy: -928.078 where: short stacking energy: -553.144 Base-Backbone interact. energy: 0.330 local terms energy: -705.051077 where: bonds (distance) C4'-P energy: -159.916 bonds (distance) P-C4' energy: -141.416 flat angles C4'-P-C4' energy: -171.551 flat angles P-C4'-P energy: -112.008 tors. eta vs tors. theta energy: -120.161 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: 1 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -1097.101877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.101877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.101877 (E_RNA) where: Base-Base interactions energy: -475.326 where: short stacking energy: -375.224 Base-Backbone interact. energy: -4.607 local terms energy: -617.169107 where: bonds (distance) C4'-P energy: -146.754 bonds (distance) P-C4' energy: -165.177 flat angles C4'-P-C4' energy: -145.046 flat angles P-C4'-P energy: -100.345 tors. eta vs tors. theta energy: -59.847 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: 173 Temperature: 1.092857 Total energy: -917.407417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.407417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.407417 (E_RNA) where: Base-Base interactions energy: -353.718 where: short stacking energy: -327.967 Base-Backbone interact. energy: 0.528 local terms energy: -564.217336 where: bonds (distance) C4'-P energy: -141.128 bonds (distance) P-C4' energy: -143.101 flat angles C4'-P-C4' energy: -143.897 flat angles P-C4'-P energy: -89.003 tors. eta vs tors. theta energy: -47.089 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: 2 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -823.293471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.293471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.293471 (E_RNA) where: Base-Base interactions energy: -343.367 where: short stacking energy: -260.298 Base-Backbone interact. energy: -1.789 local terms energy: -478.137936 where: bonds (distance) C4'-P energy: -156.403 bonds (distance) P-C4' energy: -128.287 flat angles C4'-P-C4' energy: -107.504 flat angles P-C4'-P energy: -75.670 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -711.180983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.180983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.180983 (E_RNA) where: Base-Base interactions energy: -239.413 where: short stacking energy: -212.854 Base-Backbone interact. energy: -5.793 local terms energy: -465.974998 where: bonds (distance) C4'-P energy: -130.856 bonds (distance) P-C4' energy: -147.671 flat angles C4'-P-C4' energy: -124.950 flat angles P-C4'-P energy: -70.604 tors. eta vs tors. theta energy: 8.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -602.651622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.651622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.651622 (E_RNA) where: Base-Base interactions energy: -166.006 where: short stacking energy: -150.497 Base-Backbone interact. energy: -3.069 local terms energy: -433.576898 where: bonds (distance) C4'-P energy: -136.836 bonds (distance) P-C4' energy: -145.089 flat angles C4'-P-C4' energy: -108.803 flat angles P-C4'-P energy: -75.605 tors. eta vs tors. theta energy: 32.755 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: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -549.930168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.930168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.930168 (E_RNA) where: Base-Base interactions energy: -186.161 where: short stacking energy: -152.008 Base-Backbone interact. energy: 6.436 local terms energy: -370.204977 where: bonds (distance) C4'-P energy: -144.339 bonds (distance) P-C4' energy: -132.617 flat angles C4'-P-C4' energy: -100.209 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: 44.640 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: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1814.323589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.323589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.323589 (E_RNA) where: Base-Base interactions energy: -1061.079 where: short stacking energy: -590.772 Base-Backbone interact. energy: -2.473 local terms energy: -750.772189 where: bonds (distance) C4'-P energy: -152.416 bonds (distance) P-C4' energy: -156.797 flat angles C4'-P-C4' energy: -171.743 flat angles P-C4'-P energy: -123.023 tors. eta vs tors. theta energy: -146.794 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: 6 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -1623.928867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.928867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.928867 (E_RNA) where: Base-Base interactions energy: -905.052 where: short stacking energy: -511.651 Base-Backbone interact. energy: -2.875 local terms energy: -716.001641 where: bonds (distance) C4'-P energy: -148.319 bonds (distance) P-C4' energy: -161.715 flat angles C4'-P-C4' energy: -165.444 flat angles P-C4'-P energy: -104.990 tors. eta vs tors. theta energy: -135.533 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: 1 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -1078.371658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.371658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.371658 (E_RNA) where: Base-Base interactions energy: -502.931 where: short stacking energy: -382.158 Base-Backbone interact. energy: -3.445 local terms energy: -571.995882 where: bonds (distance) C4'-P energy: -151.692 bonds (distance) P-C4' energy: -161.914 flat angles C4'-P-C4' energy: -141.090 flat angles P-C4'-P energy: -80.151 tors. eta vs tors. theta energy: -37.149 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: 174 Temperature: 1.092857 Total energy: -941.483193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.483193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.483193 (E_RNA) where: Base-Base interactions energy: -395.415 where: short stacking energy: -332.659 Base-Backbone interact. energy: -3.833 local terms energy: -542.234858 where: bonds (distance) C4'-P energy: -133.590 bonds (distance) P-C4' energy: -132.756 flat angles C4'-P-C4' energy: -135.899 flat angles P-C4'-P energy: -88.613 tors. eta vs tors. theta energy: -51.377 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: 2 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -772.262162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.262162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.262162 (E_RNA) where: Base-Base interactions energy: -258.207 where: short stacking energy: -237.211 Base-Backbone interact. energy: -3.094 local terms energy: -510.961288 where: bonds (distance) C4'-P energy: -148.861 bonds (distance) P-C4' energy: -156.715 flat angles C4'-P-C4' energy: -125.672 flat angles P-C4'-P energy: -81.127 tors. eta vs tors. theta energy: 1.413 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: 8 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -718.043146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.043146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.043146 (E_RNA) where: Base-Base interactions energy: -261.302 where: short stacking energy: -207.203 Base-Backbone interact. energy: -0.494 local terms energy: -456.246735 where: bonds (distance) C4'-P energy: -129.373 bonds (distance) P-C4' energy: -142.470 flat angles C4'-P-C4' energy: -137.742 flat angles P-C4'-P energy: -70.777 tors. eta vs tors. theta energy: 24.114 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: 3 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -685.732386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.732386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.732386 (E_RNA) where: Base-Base interactions energy: -251.909 where: short stacking energy: -217.433 Base-Backbone interact. energy: 4.263 local terms energy: -438.085931 where: bonds (distance) C4'-P energy: -111.945 bonds (distance) P-C4' energy: -158.522 flat angles C4'-P-C4' energy: -119.632 flat angles P-C4'-P energy: -56.491 tors. eta vs tors. theta energy: 8.504 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: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -562.431217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.431217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.431217 (E_RNA) where: Base-Base interactions energy: -172.198 where: short stacking energy: -159.346 Base-Backbone interact. energy: 3.995 local terms energy: -394.229133 where: bonds (distance) C4'-P energy: -130.284 bonds (distance) P-C4' energy: -131.027 flat angles C4'-P-C4' energy: -105.942 flat angles P-C4'-P energy: -59.082 tors. eta vs tors. theta energy: 32.105 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: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1799.583289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.583289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.583289 (E_RNA) where: Base-Base interactions energy: -1051.599 where: short stacking energy: -526.681 Base-Backbone interact. energy: -6.239 local terms energy: -741.745324 where: bonds (distance) C4'-P energy: -161.293 bonds (distance) P-C4' energy: -169.384 flat angles C4'-P-C4' energy: -177.702 flat angles P-C4'-P energy: -111.382 tors. eta vs tors. theta energy: -121.985 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: 6 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -1636.076713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.076713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.076713 (E_RNA) where: Base-Base interactions energy: -931.729 where: short stacking energy: -567.402 Base-Backbone interact. energy: -2.513 local terms energy: -701.835013 where: bonds (distance) C4'-P energy: -159.509 bonds (distance) P-C4' energy: -139.034 flat angles C4'-P-C4' energy: -159.425 flat angles P-C4'-P energy: -104.762 tors. eta vs tors. theta energy: -139.105 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: 1 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -1117.731032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.731032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.731032 (E_RNA) where: Base-Base interactions energy: -552.415 where: short stacking energy: -400.836 Base-Backbone interact. energy: 2.788 local terms energy: -568.103703 where: bonds (distance) C4'-P energy: -142.794 bonds (distance) P-C4' energy: -151.556 flat angles C4'-P-C4' energy: -130.222 flat angles P-C4'-P energy: -87.621 tors. eta vs tors. theta energy: -55.910 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: 2 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -854.017079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.017079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.017079 (E_RNA) where: Base-Base interactions energy: -327.101 where: short stacking energy: -272.516 Base-Backbone interact. energy: -2.805 local terms energy: -524.111456 where: bonds (distance) C4'-P energy: -147.771 bonds (distance) P-C4' energy: -155.089 flat angles C4'-P-C4' energy: -127.189 flat angles P-C4'-P energy: -88.959 tors. eta vs tors. theta energy: -5.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -787.862341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.862341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.862341 (E_RNA) where: Base-Base interactions energy: -302.678 where: short stacking energy: -278.457 Base-Backbone interact. energy: -2.678 local terms energy: -482.506789 where: bonds (distance) C4'-P energy: -109.877 bonds (distance) P-C4' energy: -148.226 flat angles C4'-P-C4' energy: -128.883 flat angles P-C4'-P energy: -69.189 tors. eta vs tors. theta energy: -26.332 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: 8 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -704.073494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.073494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.073494 (E_RNA) where: Base-Base interactions energy: -271.315 where: short stacking energy: -211.402 Base-Backbone interact. energy: 7.450 local terms energy: -440.208735 where: bonds (distance) C4'-P energy: -112.766 bonds (distance) P-C4' energy: -120.579 flat angles C4'-P-C4' energy: -140.039 flat angles P-C4'-P energy: -86.682 tors. eta vs tors. theta energy: 19.857 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: 3 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -631.399788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.399788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.399788 (E_RNA) where: Base-Base interactions energy: -213.150 where: short stacking energy: -189.814 Base-Backbone interact. energy: 4.047 local terms energy: -422.297493 where: bonds (distance) C4'-P energy: -138.064 bonds (distance) P-C4' energy: -136.713 flat angles C4'-P-C4' energy: -126.516 flat angles P-C4'-P energy: -57.788 tors. eta vs tors. theta energy: 36.784 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: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -530.574773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.574773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.574773 (E_RNA) where: Base-Base interactions energy: -177.701 where: short stacking energy: -155.598 Base-Backbone interact. energy: 2.442 local terms energy: -355.315855 where: bonds (distance) C4'-P energy: -105.838 bonds (distance) P-C4' energy: -122.819 flat angles C4'-P-C4' energy: -97.301 flat angles P-C4'-P energy: -63.843 tors. eta vs tors. theta energy: 34.485 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: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1817.523015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.523015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.523015 (E_RNA) where: Base-Base interactions energy: -1057.368 where: short stacking energy: -576.328 Base-Backbone interact. energy: -1.291 local terms energy: -758.863429 where: bonds (distance) C4'-P energy: -170.724 bonds (distance) P-C4' energy: -163.817 flat angles C4'-P-C4' energy: -173.590 flat angles P-C4'-P energy: -118.704 tors. eta vs tors. theta energy: -132.028 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: 6 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -1629.784985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.784985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.784985 (E_RNA) where: Base-Base interactions energy: -939.638 where: short stacking energy: -534.355 Base-Backbone interact. energy: -2.089 local terms energy: -688.057931 where: bonds (distance) C4'-P energy: -138.609 bonds (distance) P-C4' energy: -180.078 flat angles C4'-P-C4' energy: -151.520 flat angles P-C4'-P energy: -87.140 tors. eta vs tors. theta energy: -130.710 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: 1 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -1157.794992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.794992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.794992 (E_RNA) where: Base-Base interactions energy: -523.863 where: short stacking energy: -398.807 Base-Backbone interact. energy: -1.117 local terms energy: -632.814650 where: bonds (distance) C4'-P energy: -164.624 bonds (distance) P-C4' energy: -159.930 flat angles C4'-P-C4' energy: -145.620 flat angles P-C4'-P energy: -95.952 tors. eta vs tors. theta energy: -66.688 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: 2 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -885.502906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.502906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.502906 (E_RNA) where: Base-Base interactions energy: -328.220 where: short stacking energy: -292.258 Base-Backbone interact. energy: -2.677 local terms energy: -554.605948 where: bonds (distance) C4'-P energy: -132.938 bonds (distance) P-C4' energy: -168.969 flat angles C4'-P-C4' energy: -126.212 flat angles P-C4'-P energy: -97.201 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -816.764191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.764191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.764191 (E_RNA) where: Base-Base interactions energy: -325.904 where: short stacking energy: -286.299 Base-Backbone interact. energy: 1.091 local terms energy: -491.951506 where: bonds (distance) C4'-P energy: -131.118 bonds (distance) P-C4' energy: -158.381 flat angles C4'-P-C4' energy: -131.122 flat angles P-C4'-P energy: -52.129 tors. eta vs tors. theta energy: -19.202 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: 8 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -639.559825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.559825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.559825 (E_RNA) where: Base-Base interactions energy: -217.456 where: short stacking energy: -168.610 Base-Backbone interact. energy: 5.684 local terms energy: -427.788322 where: bonds (distance) C4'-P energy: -126.533 bonds (distance) P-C4' energy: -145.177 flat angles C4'-P-C4' energy: -136.518 flat angles P-C4'-P energy: -66.035 tors. eta vs tors. theta energy: 46.475 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: 3 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -611.711496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.711496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.711496 (E_RNA) where: Base-Base interactions energy: -220.862 where: short stacking energy: -181.271 Base-Backbone interact. energy: 8.300 local terms energy: -399.149412 where: bonds (distance) C4'-P energy: -124.990 bonds (distance) P-C4' energy: -128.833 flat angles C4'-P-C4' energy: -117.016 flat angles P-C4'-P energy: -69.370 tors. eta vs tors. theta energy: 41.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -554.690248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.690248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.690248 (E_RNA) where: Base-Base interactions energy: -152.957 where: short stacking energy: -148.417 Base-Backbone interact. energy: 2.630 local terms energy: -404.363276 where: bonds (distance) C4'-P energy: -128.412 bonds (distance) P-C4' energy: -147.954 flat angles C4'-P-C4' energy: -88.434 flat angles P-C4'-P energy: -72.098 tors. eta vs tors. theta energy: 32.535 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: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1783.412048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.412048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.412048 (E_RNA) where: Base-Base interactions energy: -1053.206 where: short stacking energy: -550.797 Base-Backbone interact. energy: -3.836 local terms energy: -726.370654 where: bonds (distance) C4'-P energy: -155.143 bonds (distance) P-C4' energy: -167.151 flat angles C4'-P-C4' energy: -171.694 flat angles P-C4'-P energy: -107.864 tors. eta vs tors. theta energy: -124.520 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: 6 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -1613.025403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.025403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.025403 (E_RNA) where: Base-Base interactions energy: -929.598 where: short stacking energy: -508.769 Base-Backbone interact. energy: -2.672 local terms energy: -680.754568 where: bonds (distance) C4'-P energy: -162.120 bonds (distance) P-C4' energy: -154.068 flat angles C4'-P-C4' energy: -164.630 flat angles P-C4'-P energy: -85.010 tors. eta vs tors. theta energy: -114.927 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: 1 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -1141.460902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.460902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.460902 (E_RNA) where: Base-Base interactions energy: -551.326 where: short stacking energy: -383.590 Base-Backbone interact. energy: -1.796 local terms energy: -588.338432 where: bonds (distance) C4'-P energy: -134.339 bonds (distance) P-C4' energy: -149.752 flat angles C4'-P-C4' energy: -141.260 flat angles P-C4'-P energy: -94.747 tors. eta vs tors. theta energy: -68.241 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: 2 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -888.682997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.682997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.682997 (E_RNA) where: Base-Base interactions energy: -331.133 where: short stacking energy: -285.550 Base-Backbone interact. energy: -1.190 local terms energy: -556.359925 where: bonds (distance) C4'-P energy: -150.751 bonds (distance) P-C4' energy: -143.497 flat angles C4'-P-C4' energy: -152.545 flat angles P-C4'-P energy: -78.515 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -816.023364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.023364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.023364 (E_RNA) where: Base-Base interactions energy: -295.581 where: short stacking energy: -272.584 Base-Backbone interact. energy: 1.829 local terms energy: -522.272138 where: bonds (distance) C4'-P energy: -140.683 bonds (distance) P-C4' energy: -146.214 flat angles C4'-P-C4' energy: -145.351 flat angles P-C4'-P energy: -65.450 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -686.306614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.306614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.306614 (E_RNA) where: Base-Base interactions energy: -250.595 where: short stacking energy: -196.780 Base-Backbone interact. energy: -3.099 local terms energy: -432.612056 where: bonds (distance) C4'-P energy: -137.463 bonds (distance) P-C4' energy: -124.322 flat angles C4'-P-C4' energy: -124.937 flat angles P-C4'-P energy: -69.123 tors. eta vs tors. theta energy: 23.233 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: 177 Temperature: 1.285714 Total energy: -662.130365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.130365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.130365 (E_RNA) where: Base-Base interactions energy: -212.391 where: short stacking energy: -182.483 Base-Backbone interact. energy: -0.399 local terms energy: -449.340961 where: bonds (distance) C4'-P energy: -137.129 bonds (distance) P-C4' energy: -135.281 flat angles C4'-P-C4' energy: -123.601 flat angles P-C4'-P energy: -71.832 tors. eta vs tors. theta energy: 18.502 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: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -564.828844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.828844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.828844 (E_RNA) where: Base-Base interactions energy: -180.284 where: short stacking energy: -156.433 Base-Backbone interact. energy: 5.378 local terms energy: -389.922593 where: bonds (distance) C4'-P energy: -136.278 bonds (distance) P-C4' energy: -150.022 flat angles C4'-P-C4' energy: -83.692 flat angles P-C4'-P energy: -67.666 tors. eta vs tors. theta energy: 47.735 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: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1824.851305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.851305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.851305 (E_RNA) where: Base-Base interactions energy: -1134.892 where: short stacking energy: -585.784 Base-Backbone interact. energy: -2.458 local terms energy: -687.501417 where: bonds (distance) C4'-P energy: -139.871 bonds (distance) P-C4' energy: -156.602 flat angles C4'-P-C4' energy: -173.949 flat angles P-C4'-P energy: -91.363 tors. eta vs tors. theta energy: -125.717 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: 6 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -1636.301113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.301113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.301113 (E_RNA) where: Base-Base interactions energy: -944.410 where: short stacking energy: -529.787 Base-Backbone interact. energy: -1.620 local terms energy: -690.271210 where: bonds (distance) C4'-P energy: -147.703 bonds (distance) P-C4' energy: -174.107 flat angles C4'-P-C4' energy: -160.565 flat angles P-C4'-P energy: -81.729 tors. eta vs tors. theta energy: -126.167 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: 1 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -1178.187069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.187069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.187069 (E_RNA) where: Base-Base interactions energy: -564.780 where: short stacking energy: -404.357 Base-Backbone interact. energy: -1.317 local terms energy: -612.090401 where: bonds (distance) C4'-P energy: -145.933 bonds (distance) P-C4' energy: -154.045 flat angles C4'-P-C4' energy: -144.491 flat angles P-C4'-P energy: -95.548 tors. eta vs tors. theta energy: -72.073 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: 2 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -886.279975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.279975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.279975 (E_RNA) where: Base-Base interactions energy: -328.457 where: short stacking energy: -301.251 Base-Backbone interact. energy: 0.497 local terms energy: -558.319428 where: bonds (distance) C4'-P energy: -157.114 bonds (distance) P-C4' energy: -145.370 flat angles C4'-P-C4' energy: -137.224 flat angles P-C4'-P energy: -85.527 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -792.462367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.462367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.462367 (E_RNA) where: Base-Base interactions energy: -272.340 where: short stacking energy: -240.753 Base-Backbone interact. energy: -1.244 local terms energy: -518.877631 where: bonds (distance) C4'-P energy: -156.517 bonds (distance) P-C4' energy: -137.833 flat angles C4'-P-C4' energy: -130.472 flat angles P-C4'-P energy: -100.403 tors. eta vs tors. theta energy: 6.347 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: 3 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -720.619323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.619323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.619323 (E_RNA) where: Base-Base interactions energy: -279.714 where: short stacking energy: -224.761 Base-Backbone interact. energy: 1.137 local terms energy: -442.041545 where: bonds (distance) C4'-P energy: -135.644 bonds (distance) P-C4' energy: -128.862 flat angles C4'-P-C4' energy: -114.722 flat angles P-C4'-P energy: -70.895 tors. eta vs tors. theta energy: 8.082 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: 178 Temperature: 1.285714 Total energy: -633.953493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.953493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.953493 (E_RNA) where: Base-Base interactions energy: -204.389 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.790 local terms energy: -428.774410 where: bonds (distance) C4'-P energy: -124.265 bonds (distance) P-C4' energy: -131.325 flat angles C4'-P-C4' energy: -121.412 flat angles P-C4'-P energy: -64.846 tors. eta vs tors. theta energy: 13.074 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: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -546.266940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.266940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.266940 (E_RNA) where: Base-Base interactions energy: -203.382 where: short stacking energy: -173.284 Base-Backbone interact. energy: 5.633 local terms energy: -348.517987 where: bonds (distance) C4'-P energy: -123.065 bonds (distance) P-C4' energy: -110.016 flat angles C4'-P-C4' energy: -110.082 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: 37.265 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: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1851.416223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.416223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.416223 (E_RNA) where: Base-Base interactions energy: -1121.889 where: short stacking energy: -573.002 Base-Backbone interact. energy: -1.910 local terms energy: -727.616900 where: bonds (distance) C4'-P energy: -146.202 bonds (distance) P-C4' energy: -159.297 flat angles C4'-P-C4' energy: -177.695 flat angles P-C4'-P energy: -110.508 tors. eta vs tors. theta energy: -133.915 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: 6 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -1690.690312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.690312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.690312 (E_RNA) where: Base-Base interactions energy: -1011.812 where: short stacking energy: -523.749 Base-Backbone interact. energy: -0.211 local terms energy: -678.667231 where: bonds (distance) C4'-P energy: -160.900 bonds (distance) P-C4' energy: -155.482 flat angles C4'-P-C4' energy: -150.146 flat angles P-C4'-P energy: -98.569 tors. eta vs tors. theta energy: -113.570 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: 1 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -1105.653490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.653490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.653490 (E_RNA) where: Base-Base interactions energy: -537.981 where: short stacking energy: -396.846 Base-Backbone interact. energy: 1.460 local terms energy: -569.132170 where: bonds (distance) C4'-P energy: -129.472 bonds (distance) P-C4' energy: -141.033 flat angles C4'-P-C4' energy: -160.154 flat angles P-C4'-P energy: -86.259 tors. eta vs tors. theta energy: -52.214 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: 179 Temperature: 1.092857 Total energy: -839.938940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.938940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.938940 (E_RNA) where: Base-Base interactions energy: -313.619 where: short stacking energy: -269.310 Base-Backbone interact. energy: 0.162 local terms energy: -526.481967 where: bonds (distance) C4'-P energy: -146.631 bonds (distance) P-C4' energy: -156.843 flat angles C4'-P-C4' energy: -131.351 flat angles P-C4'-P energy: -72.084 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -816.261585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.261585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.261585 (E_RNA) where: Base-Base interactions energy: -284.853 where: short stacking energy: -255.978 Base-Backbone interact. energy: -2.672 local terms energy: -528.736769 where: bonds (distance) C4'-P energy: -141.933 bonds (distance) P-C4' energy: -145.286 flat angles C4'-P-C4' energy: -142.483 flat angles P-C4'-P energy: -77.523 tors. eta vs tors. theta energy: -21.512 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: 3 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -741.640439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.640439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.640439 (E_RNA) where: Base-Base interactions energy: -271.812 where: short stacking energy: -206.401 Base-Backbone interact. energy: 1.319 local terms energy: -471.146814 where: bonds (distance) C4'-P energy: -144.110 bonds (distance) P-C4' energy: -144.388 flat angles C4'-P-C4' energy: -129.049 flat angles P-C4'-P energy: -67.223 tors. eta vs tors. theta energy: 13.623 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: 179 Temperature: 1.285714 Total energy: -606.022570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.022570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.022570 (E_RNA) where: Base-Base interactions energy: -215.084 where: short stacking energy: -191.691 Base-Backbone interact. energy: -0.064 local terms energy: -390.874528 where: bonds (distance) C4'-P energy: -119.509 bonds (distance) P-C4' energy: -134.916 flat angles C4'-P-C4' energy: -110.047 flat angles P-C4'-P energy: -62.544 tors. eta vs tors. theta energy: 36.142 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: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -603.409214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.409214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.409214 (E_RNA) where: Base-Base interactions energy: -213.452 where: short stacking energy: -177.830 Base-Backbone interact. energy: -1.369 local terms energy: -388.588070 where: bonds (distance) C4'-P energy: -106.323 bonds (distance) P-C4' energy: -141.652 flat angles C4'-P-C4' energy: -123.605 flat angles P-C4'-P energy: -42.316 tors. eta vs tors. theta energy: 25.308 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: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1847.678989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.678989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.678989 (E_RNA) where: Base-Base interactions energy: -1097.835 where: short stacking energy: -568.734 Base-Backbone interact. energy: -0.405 local terms energy: -749.438909 where: bonds (distance) C4'-P energy: -146.678 bonds (distance) P-C4' energy: -165.442 flat angles C4'-P-C4' energy: -173.414 flat angles P-C4'-P energy: -115.179 tors. eta vs tors. theta energy: -148.726 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: 6 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -1677.300800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.300800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.300800 (E_RNA) where: Base-Base interactions energy: -976.822 where: short stacking energy: -548.016 Base-Backbone interact. energy: -3.922 local terms energy: -696.556778 where: bonds (distance) C4'-P energy: -135.084 bonds (distance) P-C4' energy: -160.376 flat angles C4'-P-C4' energy: -160.574 flat angles P-C4'-P energy: -113.797 tors. eta vs tors. theta energy: -126.726 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: 1 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -1138.781207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.781207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.781207 (E_RNA) where: Base-Base interactions energy: -540.268 where: short stacking energy: -387.621 Base-Backbone interact. energy: 2.859 local terms energy: -601.372579 where: bonds (distance) C4'-P energy: -141.704 bonds (distance) P-C4' energy: -153.622 flat angles C4'-P-C4' energy: -155.760 flat angles P-C4'-P energy: -96.252 tors. eta vs tors. theta energy: -54.036 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: 180 Temperature: 1.092857 Total energy: -851.848811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.848811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.848811 (E_RNA) where: Base-Base interactions energy: -316.078 where: short stacking energy: -283.687 Base-Backbone interact. energy: 0.706 local terms energy: -536.476186 where: bonds (distance) C4'-P energy: -150.286 bonds (distance) P-C4' energy: -156.762 flat angles C4'-P-C4' energy: -132.419 flat angles P-C4'-P energy: -75.867 tors. eta vs tors. theta energy: -21.142 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: 2 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -836.353455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.353455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.353455 (E_RNA) where: Base-Base interactions energy: -330.015 where: short stacking energy: -291.035 Base-Backbone interact. energy: 0.064 local terms energy: -506.402468 where: bonds (distance) C4'-P energy: -137.581 bonds (distance) P-C4' energy: -135.102 flat angles C4'-P-C4' energy: -125.756 flat angles P-C4'-P energy: -91.844 tors. eta vs tors. theta energy: -16.120 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: 3 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -733.585615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.585615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.585615 (E_RNA) where: Base-Base interactions energy: -258.457 where: short stacking energy: -214.096 Base-Backbone interact. energy: -3.106 local terms energy: -472.022856 where: bonds (distance) C4'-P energy: -137.597 bonds (distance) P-C4' energy: -139.058 flat angles C4'-P-C4' energy: -124.960 flat angles P-C4'-P energy: -78.719 tors. eta vs tors. theta energy: 8.311 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: 180 Temperature: 1.285714 Total energy: -659.357459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.357459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.357459 (E_RNA) where: Base-Base interactions energy: -202.569 where: short stacking energy: -165.275 Base-Backbone interact. energy: -2.722 local terms energy: -454.066166 where: bonds (distance) C4'-P energy: -141.436 bonds (distance) P-C4' energy: -151.291 flat angles C4'-P-C4' energy: -138.293 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: 21.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -572.969609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.969609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.969609 (E_RNA) where: Base-Base interactions energy: -167.134 where: short stacking energy: -157.442 Base-Backbone interact. energy: 8.925 local terms energy: -414.760464 where: bonds (distance) C4'-P energy: -137.705 bonds (distance) P-C4' energy: -136.754 flat angles C4'-P-C4' energy: -117.858 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: 29.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1899.527650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.527650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.527650 (E_RNA) where: Base-Base interactions energy: -1131.549 where: short stacking energy: -589.443 Base-Backbone interact. energy: -1.130 local terms energy: -766.848642 where: bonds (distance) C4'-P energy: -166.935 bonds (distance) P-C4' energy: -171.347 flat angles C4'-P-C4' energy: -161.774 flat angles P-C4'-P energy: -113.529 tors. eta vs tors. theta energy: -153.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -1642.615326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.615326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.615326 (E_RNA) where: Base-Base interactions energy: -945.600 where: short stacking energy: -537.170 Base-Backbone interact. energy: -4.833 local terms energy: -692.182788 where: bonds (distance) C4'-P energy: -150.219 bonds (distance) P-C4' energy: -161.474 flat angles C4'-P-C4' energy: -166.640 flat angles P-C4'-P energy: -93.214 tors. eta vs tors. theta energy: -120.637 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: 1 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -1104.876971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.876971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.876971 (E_RNA) where: Base-Base interactions energy: -519.485 where: short stacking energy: -405.134 Base-Backbone interact. energy: 0.852 local terms energy: -586.243668 where: bonds (distance) C4'-P energy: -130.102 bonds (distance) P-C4' energy: -154.456 flat angles C4'-P-C4' energy: -159.066 flat angles P-C4'-P energy: -87.590 tors. eta vs tors. theta energy: -55.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -877.705735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.705735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.705735 (E_RNA) where: Base-Base interactions energy: -359.870 where: short stacking energy: -297.123 Base-Backbone interact. energy: -3.734 local terms energy: -514.101402 where: bonds (distance) C4'-P energy: -152.138 bonds (distance) P-C4' energy: -142.704 flat angles C4'-P-C4' energy: -137.512 flat angles P-C4'-P energy: -60.467 tors. eta vs tors. theta energy: -21.280 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: 2 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -783.550108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.550108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.550108 (E_RNA) where: Base-Base interactions energy: -271.517 where: short stacking energy: -259.765 Base-Backbone interact. energy: 2.155 local terms energy: -514.187913 where: bonds (distance) C4'-P energy: -148.671 bonds (distance) P-C4' energy: -141.678 flat angles C4'-P-C4' energy: -139.155 flat angles P-C4'-P energy: -82.961 tors. eta vs tors. theta energy: -1.723 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: 3 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -720.323733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.323733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.323733 (E_RNA) where: Base-Base interactions energy: -255.995 where: short stacking energy: -196.065 Base-Backbone interact. energy: 5.919 local terms energy: -470.247396 where: bonds (distance) C4'-P energy: -140.470 bonds (distance) P-C4' energy: -147.016 flat angles C4'-P-C4' energy: -132.476 flat angles P-C4'-P energy: -67.635 tors. eta vs tors. theta energy: 17.349 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: 181 Temperature: 1.285714 Total energy: -614.486682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.486682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.486682 (E_RNA) where: Base-Base interactions energy: -217.409 where: short stacking energy: -187.156 Base-Backbone interact. energy: 8.577 local terms energy: -405.654265 where: bonds (distance) C4'-P energy: -137.269 bonds (distance) P-C4' energy: -127.614 flat angles C4'-P-C4' energy: -99.276 flat angles P-C4'-P energy: -55.552 tors. eta vs tors. theta energy: 14.057 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: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -538.762755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.762755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.762755 (E_RNA) where: Base-Base interactions energy: -171.073 where: short stacking energy: -140.272 Base-Backbone interact. energy: -1.676 local terms energy: -366.013907 where: bonds (distance) C4'-P energy: -115.076 bonds (distance) P-C4' energy: -126.812 flat angles C4'-P-C4' energy: -118.436 flat angles P-C4'-P energy: -47.097 tors. eta vs tors. theta energy: 41.407 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: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1919.962774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.962774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.962774 (E_RNA) where: Base-Base interactions energy: -1132.033 where: short stacking energy: -578.195 Base-Backbone interact. energy: -2.718 local terms energy: -785.211878 where: bonds (distance) C4'-P energy: -167.168 bonds (distance) P-C4' energy: -167.563 flat angles C4'-P-C4' energy: -185.750 flat angles P-C4'-P energy: -105.822 tors. eta vs tors. theta energy: -158.909 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: 6 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -1615.622789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.622789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.622789 (E_RNA) where: Base-Base interactions energy: -946.144 where: short stacking energy: -482.916 Base-Backbone interact. energy: -5.192 local terms energy: -664.286385 where: bonds (distance) C4'-P energy: -147.901 bonds (distance) P-C4' energy: -177.776 flat angles C4'-P-C4' energy: -158.735 flat angles P-C4'-P energy: -75.839 tors. eta vs tors. theta energy: -104.034 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: 1 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -1086.276413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.276413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.276413 (E_RNA) where: Base-Base interactions energy: -504.826 where: short stacking energy: -382.463 Base-Backbone interact. energy: -1.606 local terms energy: -579.843836 where: bonds (distance) C4'-P energy: -138.088 bonds (distance) P-C4' energy: -136.783 flat angles C4'-P-C4' energy: -147.258 flat angles P-C4'-P energy: -99.811 tors. eta vs tors. theta energy: -57.904 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: 182 Temperature: 1.092857 Total energy: -832.093192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.093192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.093192 (E_RNA) where: Base-Base interactions energy: -314.380 where: short stacking energy: -266.820 Base-Backbone interact. energy: -0.095 local terms energy: -517.617932 where: bonds (distance) C4'-P energy: -143.481 bonds (distance) P-C4' energy: -157.825 flat angles C4'-P-C4' energy: -127.595 flat angles P-C4'-P energy: -86.768 tors. eta vs tors. theta energy: -1.949 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: 2 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -809.201889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.201889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.201889 (E_RNA) where: Base-Base interactions energy: -295.896 where: short stacking energy: -263.426 Base-Backbone interact. energy: -0.416 local terms energy: -512.889230 where: bonds (distance) C4'-P energy: -141.890 bonds (distance) P-C4' energy: -150.665 flat angles C4'-P-C4' energy: -143.267 flat angles P-C4'-P energy: -71.402 tors. eta vs tors. theta energy: -5.665 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: 3 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -721.778777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.778777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.778777 (E_RNA) where: Base-Base interactions energy: -245.606 where: short stacking energy: -196.347 Base-Backbone interact. energy: -1.002 local terms energy: -475.171098 where: bonds (distance) C4'-P energy: -129.900 bonds (distance) P-C4' energy: -149.256 flat angles C4'-P-C4' energy: -128.808 flat angles P-C4'-P energy: -69.251 tors. eta vs tors. theta energy: 2.045 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: 182 Temperature: 1.285714 Total energy: -652.325549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.325549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.325549 (E_RNA) where: Base-Base interactions energy: -232.296 where: short stacking energy: -198.736 Base-Backbone interact. energy: 3.675 local terms energy: -423.704188 where: bonds (distance) C4'-P energy: -134.566 bonds (distance) P-C4' energy: -122.072 flat angles C4'-P-C4' energy: -125.419 flat angles P-C4'-P energy: -53.043 tors. eta vs tors. theta energy: 11.397 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: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -587.029037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.029037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.029037 (E_RNA) where: Base-Base interactions energy: -185.474 where: short stacking energy: -157.358 Base-Backbone interact. energy: -0.242 local terms energy: -401.312758 where: bonds (distance) C4'-P energy: -126.319 bonds (distance) P-C4' energy: -146.673 flat angles C4'-P-C4' energy: -103.924 flat angles P-C4'-P energy: -59.741 tors. eta vs tors. theta energy: 35.344 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: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1905.817603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.817603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.817603 (E_RNA) where: Base-Base interactions energy: -1192.757 where: short stacking energy: -591.069 Base-Backbone interact. energy: 3.184 local terms energy: -716.244743 where: bonds (distance) C4'-P energy: -146.717 bonds (distance) P-C4' energy: -160.353 flat angles C4'-P-C4' energy: -154.414 flat angles P-C4'-P energy: -104.226 tors. eta vs tors. theta energy: -150.534 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: 6 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -1623.491490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.491490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.491490 (E_RNA) where: Base-Base interactions energy: -945.157 where: short stacking energy: -478.193 Base-Backbone interact. energy: -3.060 local terms energy: -675.274541 where: bonds (distance) C4'-P energy: -149.196 bonds (distance) P-C4' energy: -161.272 flat angles C4'-P-C4' energy: -146.743 flat angles P-C4'-P energy: -111.161 tors. eta vs tors. theta energy: -106.902 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: 1 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -1109.603346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.603346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.603346 (E_RNA) where: Base-Base interactions energy: -515.403 where: short stacking energy: -401.491 Base-Backbone interact. energy: -0.188 local terms energy: -594.012515 where: bonds (distance) C4'-P energy: -129.223 bonds (distance) P-C4' energy: -155.465 flat angles C4'-P-C4' energy: -161.168 flat angles P-C4'-P energy: -83.385 tors. eta vs tors. theta energy: -64.771 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: 183 Temperature: 1.092857 Total energy: -844.749564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.749564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.749564 (E_RNA) where: Base-Base interactions energy: -343.655 where: short stacking energy: -314.482 Base-Backbone interact. energy: 1.034 local terms energy: -502.128128 where: bonds (distance) C4'-P energy: -130.067 bonds (distance) P-C4' energy: -137.076 flat angles C4'-P-C4' energy: -132.814 flat angles P-C4'-P energy: -76.755 tors. eta vs tors. theta energy: -25.416 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: 2 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -759.646335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.646335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.646335 (E_RNA) where: Base-Base interactions energy: -274.535 where: short stacking energy: -231.348 Base-Backbone interact. energy: -3.229 local terms energy: -481.882898 where: bonds (distance) C4'-P energy: -126.937 bonds (distance) P-C4' energy: -145.965 flat angles C4'-P-C4' energy: -124.203 flat angles P-C4'-P energy: -96.164 tors. eta vs tors. theta energy: 11.386 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: 3 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -764.217413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.217413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.217413 (E_RNA) where: Base-Base interactions energy: -302.457 where: short stacking energy: -268.478 Base-Backbone interact. energy: 3.625 local terms energy: -465.385208 where: bonds (distance) C4'-P energy: -126.895 bonds (distance) P-C4' energy: -127.702 flat angles C4'-P-C4' energy: -124.495 flat angles P-C4'-P energy: -81.271 tors. eta vs tors. theta energy: -5.022 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: 183 Temperature: 1.285714 Total energy: -607.453564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.453564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.453564 (E_RNA) where: Base-Base interactions energy: -206.166 where: short stacking energy: -188.078 Base-Backbone interact. energy: 5.052 local terms energy: -406.339140 where: bonds (distance) C4'-P energy: -135.085 bonds (distance) P-C4' energy: -133.413 flat angles C4'-P-C4' energy: -124.160 flat angles P-C4'-P energy: -66.251 tors. eta vs tors. theta energy: 52.569 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: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -576.024674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.024674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024674 (E_RNA) where: Base-Base interactions energy: -208.676 where: short stacking energy: -175.363 Base-Backbone interact. energy: 7.756 local terms energy: -375.105098 where: bonds (distance) C4'-P energy: -143.970 bonds (distance) P-C4' energy: -122.674 flat angles C4'-P-C4' energy: -92.578 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: 22.158 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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1906.328654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.328654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.328654 (E_RNA) where: Base-Base interactions energy: -1154.758 where: short stacking energy: -594.339 Base-Backbone interact. energy: -3.911 local terms energy: -747.659412 where: bonds (distance) C4'-P energy: -157.502 bonds (distance) P-C4' energy: -172.279 flat angles C4'-P-C4' energy: -151.909 flat angles P-C4'-P energy: -115.698 tors. eta vs tors. theta energy: -150.271 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: 6 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -1645.044602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.044602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.044602 (E_RNA) where: Base-Base interactions energy: -956.113 where: short stacking energy: -495.963 Base-Backbone interact. energy: -1.667 local terms energy: -687.265004 where: bonds (distance) C4'-P energy: -148.698 bonds (distance) P-C4' energy: -177.611 flat angles C4'-P-C4' energy: -161.831 flat angles P-C4'-P energy: -111.515 tors. eta vs tors. theta energy: -87.611 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: 1 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -1083.228612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.228612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.228612 (E_RNA) where: Base-Base interactions energy: -467.924 where: short stacking energy: -354.113 Base-Backbone interact. energy: 1.433 local terms energy: -616.737131 where: bonds (distance) C4'-P energy: -153.386 bonds (distance) P-C4' energy: -167.839 flat angles C4'-P-C4' energy: -147.264 flat angles P-C4'-P energy: -99.136 tors. eta vs tors. theta energy: -49.112 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: 184 Temperature: 1.092857 Total energy: -899.331463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.331463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.331463 (E_RNA) where: Base-Base interactions energy: -341.763 where: short stacking energy: -305.093 Base-Backbone interact. energy: -1.502 local terms energy: -556.066949 where: bonds (distance) C4'-P energy: -154.490 bonds (distance) P-C4' energy: -159.995 flat angles C4'-P-C4' energy: -124.550 flat angles P-C4'-P energy: -83.835 tors. eta vs tors. theta energy: -33.198 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: 2 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -789.171889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.171889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.171889 (E_RNA) where: Base-Base interactions energy: -314.540 where: short stacking energy: -283.989 Base-Backbone interact. energy: 4.319 local terms energy: -478.950362 where: bonds (distance) C4'-P energy: -137.654 bonds (distance) P-C4' energy: -131.036 flat angles C4'-P-C4' energy: -119.422 flat angles P-C4'-P energy: -75.482 tors. eta vs tors. theta energy: -15.358 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: 3 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -680.193315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.193315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.193315 (E_RNA) where: Base-Base interactions energy: -233.182 where: short stacking energy: -202.548 Base-Backbone interact. energy: 4.351 local terms energy: -451.362536 where: bonds (distance) C4'-P energy: -131.049 bonds (distance) P-C4' energy: -144.566 flat angles C4'-P-C4' energy: -122.029 flat angles P-C4'-P energy: -83.062 tors. eta vs tors. theta energy: 29.344 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: 184 Temperature: 1.285714 Total energy: -607.000327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.000327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.000327 (E_RNA) where: Base-Base interactions energy: -197.973 where: short stacking energy: -160.881 Base-Backbone interact. energy: -2.763 local terms energy: -406.264654 where: bonds (distance) C4'-P energy: -120.475 bonds (distance) P-C4' energy: -155.776 flat angles C4'-P-C4' energy: -102.445 flat angles P-C4'-P energy: -70.662 tors. eta vs tors. theta energy: 43.093 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: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -597.656089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.656089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.656089 (E_RNA) where: Base-Base interactions energy: -186.105 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.514 local terms energy: -411.036535 where: bonds (distance) C4'-P energy: -150.842 bonds (distance) P-C4' energy: -141.393 flat angles C4'-P-C4' energy: -95.354 flat angles P-C4'-P energy: -61.217 tors. eta vs tors. theta energy: 37.770 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: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1947.709141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.709141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.709141 (E_RNA) where: Base-Base interactions energy: -1189.219 where: short stacking energy: -622.787 Base-Backbone interact. energy: -5.926 local terms energy: -752.563662 where: bonds (distance) C4'-P energy: -156.282 bonds (distance) P-C4' energy: -165.201 flat angles C4'-P-C4' energy: -167.603 flat angles P-C4'-P energy: -112.040 tors. eta vs tors. theta energy: -151.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -1675.776584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.776584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.776584 (E_RNA) where: Base-Base interactions energy: -1006.212 where: short stacking energy: -505.779 Base-Backbone interact. energy: 0.410 local terms energy: -669.974391 where: bonds (distance) C4'-P energy: -158.197 bonds (distance) P-C4' energy: -152.709 flat angles C4'-P-C4' energy: -160.541 flat angles P-C4'-P energy: -105.156 tors. eta vs tors. theta energy: -93.372 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: 1 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -1130.615412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.615412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.615412 (E_RNA) where: Base-Base interactions energy: -508.150 where: short stacking energy: -395.944 Base-Backbone interact. energy: -0.744 local terms energy: -621.722243 where: bonds (distance) C4'-P energy: -151.643 bonds (distance) P-C4' energy: -172.387 flat angles C4'-P-C4' energy: -144.927 flat angles P-C4'-P energy: -98.703 tors. eta vs tors. theta energy: -54.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -976.129269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.129269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.129269 (E_RNA) where: Base-Base interactions energy: -402.503 where: short stacking energy: -334.569 Base-Backbone interact. energy: 6.234 local terms energy: -579.860187 where: bonds (distance) C4'-P energy: -144.227 bonds (distance) P-C4' energy: -145.489 flat angles C4'-P-C4' energy: -153.919 flat angles P-C4'-P energy: -91.571 tors. eta vs tors. theta energy: -44.654 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: 2 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -801.928147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.928147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.928147 (E_RNA) where: Base-Base interactions energy: -314.568 where: short stacking energy: -289.082 Base-Backbone interact. energy: -0.792 local terms energy: -486.567528 where: bonds (distance) C4'-P energy: -148.419 bonds (distance) P-C4' energy: -120.069 flat angles C4'-P-C4' energy: -131.028 flat angles P-C4'-P energy: -63.310 tors. eta vs tors. theta energy: -23.742 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: 3 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -720.796856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.796856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.796856 (E_RNA) where: Base-Base interactions energy: -262.225 where: short stacking energy: -231.084 Base-Backbone interact. energy: -2.602 local terms energy: -455.969655 where: bonds (distance) C4'-P energy: -112.996 bonds (distance) P-C4' energy: -147.974 flat angles C4'-P-C4' energy: -131.387 flat angles P-C4'-P energy: -64.443 tors. eta vs tors. theta energy: 0.831 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: 185 Temperature: 1.285714 Total energy: -656.286479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.286479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.286479 (E_RNA) where: Base-Base interactions energy: -231.069 where: short stacking energy: -186.597 Base-Backbone interact. energy: 0.994 local terms energy: -426.211541 where: bonds (distance) C4'-P energy: -110.250 bonds (distance) P-C4' energy: -144.624 flat angles C4'-P-C4' energy: -118.756 flat angles P-C4'-P energy: -76.952 tors. eta vs tors. theta energy: 24.370 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: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -557.145499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.145499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.145499 (E_RNA) where: Base-Base interactions energy: -186.173 where: short stacking energy: -168.105 Base-Backbone interact. energy: 6.977 local terms energy: -377.949971 where: bonds (distance) C4'-P energy: -117.196 bonds (distance) P-C4' energy: -125.522 flat angles C4'-P-C4' energy: -93.073 flat angles P-C4'-P energy: -72.290 tors. eta vs tors. theta energy: 30.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1922.577105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.577105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.577105 (E_RNA) where: Base-Base interactions energy: -1166.685 where: short stacking energy: -588.604 Base-Backbone interact. energy: -5.188 local terms energy: -750.703732 where: bonds (distance) C4'-P energy: -163.126 bonds (distance) P-C4' energy: -158.636 flat angles C4'-P-C4' energy: -178.377 flat angles P-C4'-P energy: -96.485 tors. eta vs tors. theta energy: -154.079 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: 6 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -1696.078432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.078432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.078432 (E_RNA) where: Base-Base interactions energy: -1001.738 where: short stacking energy: -517.245 Base-Backbone interact. energy: -3.143 local terms energy: -691.197355 where: bonds (distance) C4'-P energy: -157.941 bonds (distance) P-C4' energy: -170.229 flat angles C4'-P-C4' energy: -153.442 flat angles P-C4'-P energy: -101.569 tors. eta vs tors. theta energy: -108.015 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: 1 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -1123.929441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.929441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.929441 (E_RNA) where: Base-Base interactions energy: -536.329 where: short stacking energy: -412.929 Base-Backbone interact. energy: 0.925 local terms energy: -588.525138 where: bonds (distance) C4'-P energy: -141.484 bonds (distance) P-C4' energy: -154.483 flat angles C4'-P-C4' energy: -153.587 flat angles P-C4'-P energy: -86.648 tors. eta vs tors. theta energy: -52.323 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: 186 Temperature: 1.092857 Total energy: -934.912707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.912707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.912707 (E_RNA) where: Base-Base interactions energy: -383.950 where: short stacking energy: -300.791 Base-Backbone interact. energy: 2.790 local terms energy: -553.752752 where: bonds (distance) C4'-P energy: -134.753 bonds (distance) P-C4' energy: -157.324 flat angles C4'-P-C4' energy: -123.339 flat angles P-C4'-P energy: -98.244 tors. eta vs tors. theta energy: -40.093 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: 3 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -820.752697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.752697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.752697 (E_RNA) where: Base-Base interactions energy: -288.504 where: short stacking energy: -249.087 Base-Backbone interact. energy: -2.455 local terms energy: -529.793792 where: bonds (distance) C4'-P energy: -137.657 bonds (distance) P-C4' energy: -144.892 flat angles C4'-P-C4' energy: -151.566 flat angles P-C4'-P energy: -84.264 tors. eta vs tors. theta energy: -11.414 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: 2 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -756.566627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.566627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.566627 (E_RNA) where: Base-Base interactions energy: -262.946 where: short stacking energy: -231.112 Base-Backbone interact. energy: 1.164 local terms energy: -494.784715 where: bonds (distance) C4'-P energy: -134.924 bonds (distance) P-C4' energy: -164.833 flat angles C4'-P-C4' energy: -128.978 flat angles P-C4'-P energy: -87.342 tors. eta vs tors. theta energy: 21.292 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: 186 Temperature: 1.285714 Total energy: -654.643165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.643165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.643165 (E_RNA) where: Base-Base interactions energy: -235.301 where: short stacking energy: -205.550 Base-Backbone interact. energy: 3.015 local terms energy: -422.357925 where: bonds (distance) C4'-P energy: -137.087 bonds (distance) P-C4' energy: -150.799 flat angles C4'-P-C4' energy: -116.818 flat angles P-C4'-P energy: -48.253 tors. eta vs tors. theta energy: 30.599 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: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -568.290139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.290139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.290139 (E_RNA) where: Base-Base interactions energy: -163.094 where: short stacking energy: -138.848 Base-Backbone interact. energy: 6.228 local terms energy: -411.424830 where: bonds (distance) C4'-P energy: -125.800 bonds (distance) P-C4' energy: -144.319 flat angles C4'-P-C4' energy: -113.373 flat angles P-C4'-P energy: -75.012 tors. eta vs tors. theta energy: 47.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1911.703965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.703965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.703965 (E_RNA) where: Base-Base interactions energy: -1178.570 where: short stacking energy: -612.849 Base-Backbone interact. energy: 1.700 local terms energy: -734.833568 where: bonds (distance) C4'-P energy: -150.601 bonds (distance) P-C4' energy: -170.545 flat angles C4'-P-C4' energy: -157.182 flat angles P-C4'-P energy: -101.712 tors. eta vs tors. theta energy: -154.794 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: 6 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -1692.820507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.820507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.820507 (E_RNA) where: Base-Base interactions energy: -996.044 where: short stacking energy: -505.778 Base-Backbone interact. energy: -2.760 local terms energy: -694.016065 where: bonds (distance) C4'-P energy: -170.364 bonds (distance) P-C4' energy: -160.922 flat angles C4'-P-C4' energy: -141.321 flat angles P-C4'-P energy: -109.406 tors. eta vs tors. theta energy: -112.003 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: 1 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -1164.424752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.424752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.424752 (E_RNA) where: Base-Base interactions energy: -557.415 where: short stacking energy: -416.747 Base-Backbone interact. energy: -1.177 local terms energy: -605.832960 where: bonds (distance) C4'-P energy: -147.688 bonds (distance) P-C4' energy: -160.182 flat angles C4'-P-C4' energy: -139.259 flat angles P-C4'-P energy: -90.020 tors. eta vs tors. theta energy: -68.685 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: 187 Temperature: 1.092857 Total energy: -1063.712574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.712574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.712574 (E_RNA) where: Base-Base interactions energy: -467.091 where: short stacking energy: -380.957 Base-Backbone interact. energy: 1.892 local terms energy: -598.513180 where: bonds (distance) C4'-P energy: -150.827 bonds (distance) P-C4' energy: -169.100 flat angles C4'-P-C4' energy: -134.777 flat angles P-C4'-P energy: -76.149 tors. eta vs tors. theta energy: -67.660 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: 3 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -768.988259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.988259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.988259 (E_RNA) where: Base-Base interactions energy: -317.655 where: short stacking energy: -256.458 Base-Backbone interact. energy: 3.706 local terms energy: -455.039129 where: bonds (distance) C4'-P energy: -111.711 bonds (distance) P-C4' energy: -144.347 flat angles C4'-P-C4' energy: -130.690 flat angles P-C4'-P energy: -81.070 tors. eta vs tors. theta energy: 12.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -694.375067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.375067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.375067 (E_RNA) where: Base-Base interactions energy: -239.485 where: short stacking energy: -210.753 Base-Backbone interact. energy: 0.319 local terms energy: -455.209879 where: bonds (distance) C4'-P energy: -138.202 bonds (distance) P-C4' energy: -154.765 flat angles C4'-P-C4' energy: -118.218 flat angles P-C4'-P energy: -49.774 tors. eta vs tors. theta energy: 5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -629.631999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.631999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.631999 (E_RNA) where: Base-Base interactions energy: -245.605 where: short stacking energy: -213.035 Base-Backbone interact. energy: 2.695 local terms energy: -386.721704 where: bonds (distance) C4'-P energy: -128.886 bonds (distance) P-C4' energy: -124.668 flat angles C4'-P-C4' energy: -90.877 flat angles P-C4'-P energy: -59.533 tors. eta vs tors. theta energy: 17.242 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: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -586.712636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.712636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.712636 (E_RNA) where: Base-Base interactions energy: -183.429 where: short stacking energy: -152.079 Base-Backbone interact. energy: 4.398 local terms energy: -407.681672 where: bonds (distance) C4'-P energy: -114.336 bonds (distance) P-C4' energy: -132.277 flat angles C4'-P-C4' energy: -126.781 flat angles P-C4'-P energy: -61.845 tors. eta vs tors. theta energy: 27.558 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: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1939.146277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.146277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.146277 (E_RNA) where: Base-Base interactions energy: -1186.400 where: short stacking energy: -636.028 Base-Backbone interact. energy: 0.729 local terms energy: -753.475464 where: bonds (distance) C4'-P energy: -150.530 bonds (distance) P-C4' energy: -170.005 flat angles C4'-P-C4' energy: -162.729 flat angles P-C4'-P energy: -103.703 tors. eta vs tors. theta energy: -166.508 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: 6 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -1683.971976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.971976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.971976 (E_RNA) where: Base-Base interactions energy: -1015.652 where: short stacking energy: -511.396 Base-Backbone interact. energy: -5.455 local terms energy: -662.864254 where: bonds (distance) C4'-P energy: -132.269 bonds (distance) P-C4' energy: -161.648 flat angles C4'-P-C4' energy: -151.329 flat angles P-C4'-P energy: -119.592 tors. eta vs tors. theta energy: -98.025 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: 1 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -1168.178506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.178506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.178506 (E_RNA) where: Base-Base interactions energy: -547.002 where: short stacking energy: -404.414 Base-Backbone interact. energy: -1.250 local terms energy: -619.926485 where: bonds (distance) C4'-P energy: -142.890 bonds (distance) P-C4' energy: -163.057 flat angles C4'-P-C4' energy: -148.251 flat angles P-C4'-P energy: -91.928 tors. eta vs tors. theta energy: -73.801 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: 188 Temperature: 1.092857 Total energy: -1055.632912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.632912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.632912 (E_RNA) where: Base-Base interactions energy: -450.991 where: short stacking energy: -355.952 Base-Backbone interact. energy: 1.464 local terms energy: -606.105305 where: bonds (distance) C4'-P energy: -129.446 bonds (distance) P-C4' energy: -157.003 flat angles C4'-P-C4' energy: -150.800 flat angles P-C4'-P energy: -109.277 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -793.871023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.871023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.871023 (E_RNA) where: Base-Base interactions energy: -297.178 where: short stacking energy: -252.134 Base-Backbone interact. energy: -1.804 local terms energy: -494.888696 where: bonds (distance) C4'-P energy: -117.193 bonds (distance) P-C4' energy: -152.260 flat angles C4'-P-C4' energy: -134.532 flat angles P-C4'-P energy: -81.000 tors. eta vs tors. theta energy: -9.903 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: 2 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -738.273101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.273101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.273101 (E_RNA) where: Base-Base interactions energy: -264.605 where: short stacking energy: -224.009 Base-Backbone interact. energy: 0.907 local terms energy: -474.575418 where: bonds (distance) C4'-P energy: -142.585 bonds (distance) P-C4' energy: -148.016 flat angles C4'-P-C4' energy: -119.538 flat angles P-C4'-P energy: -65.802 tors. eta vs tors. theta energy: 1.365 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: 188 Temperature: 1.285714 Total energy: -629.448485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.448485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.448485 (E_RNA) where: Base-Base interactions energy: -251.415 where: short stacking energy: -211.696 Base-Backbone interact. energy: -1.934 local terms energy: -376.100014 where: bonds (distance) C4'-P energy: -107.099 bonds (distance) P-C4' energy: -119.576 flat angles C4'-P-C4' energy: -100.862 flat angles P-C4'-P energy: -72.921 tors. eta vs tors. theta energy: 24.357 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: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -570.751852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.751852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.751852 (E_RNA) where: Base-Base interactions energy: -209.528 where: short stacking energy: -195.849 Base-Backbone interact. energy: 1.503 local terms energy: -362.726587 where: bonds (distance) C4'-P energy: -115.543 bonds (distance) P-C4' energy: -110.056 flat angles C4'-P-C4' energy: -108.944 flat angles P-C4'-P energy: -76.839 tors. eta vs tors. theta energy: 48.657 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: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1920.977677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.977677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.977677 (E_RNA) where: Base-Base interactions energy: -1162.021 where: short stacking energy: -636.844 Base-Backbone interact. energy: -2.499 local terms energy: -756.457388 where: bonds (distance) C4'-P energy: -168.071 bonds (distance) P-C4' energy: -167.561 flat angles C4'-P-C4' energy: -165.073 flat angles P-C4'-P energy: -103.520 tors. eta vs tors. theta energy: -152.233 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: 6 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -1686.951262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.951262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.951262 (E_RNA) where: Base-Base interactions energy: -995.852 where: short stacking energy: -522.291 Base-Backbone interact. energy: -2.454 local terms energy: -688.645413 where: bonds (distance) C4'-P energy: -167.542 bonds (distance) P-C4' energy: -148.507 flat angles C4'-P-C4' energy: -163.079 flat angles P-C4'-P energy: -89.011 tors. eta vs tors. theta energy: -120.506 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: 1 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -1164.310073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.310073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.310073 (E_RNA) where: Base-Base interactions energy: -521.975 where: short stacking energy: -402.759 Base-Backbone interact. energy: -0.465 local terms energy: -641.869175 where: bonds (distance) C4'-P energy: -153.694 bonds (distance) P-C4' energy: -164.389 flat angles C4'-P-C4' energy: -156.550 flat angles P-C4'-P energy: -91.231 tors. eta vs tors. theta energy: -76.005 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: 189 Temperature: 1.092857 Total energy: -1030.720236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.720236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.720236 (E_RNA) where: Base-Base interactions energy: -434.850 where: short stacking energy: -338.028 Base-Backbone interact. energy: -2.072 local terms energy: -593.798612 where: bonds (distance) C4'-P energy: -150.524 bonds (distance) P-C4' energy: -152.012 flat angles C4'-P-C4' energy: -143.066 flat angles P-C4'-P energy: -94.154 tors. eta vs tors. theta energy: -54.042 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: 3 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -761.215037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.215037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.215037 (E_RNA) where: Base-Base interactions energy: -272.091 where: short stacking energy: -245.994 Base-Backbone interact. energy: 4.556 local terms energy: -493.679489 where: bonds (distance) C4'-P energy: -145.153 bonds (distance) P-C4' energy: -129.493 flat angles C4'-P-C4' energy: -139.584 flat angles P-C4'-P energy: -67.202 tors. eta vs tors. theta energy: -12.248 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: 8 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -730.670627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.670627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.670627 (E_RNA) where: Base-Base interactions energy: -275.983 where: short stacking energy: -229.011 Base-Backbone interact. energy: -3.816 local terms energy: -450.871933 where: bonds (distance) C4'-P energy: -128.943 bonds (distance) P-C4' energy: -142.991 flat angles C4'-P-C4' energy: -126.973 flat angles P-C4'-P energy: -58.040 tors. eta vs tors. theta energy: 6.076 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: 2 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -635.272598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.272598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.272598 (E_RNA) where: Base-Base interactions energy: -199.997 where: short stacking energy: -182.335 Base-Backbone interact. energy: 0.459 local terms energy: -435.734572 where: bonds (distance) C4'-P energy: -139.354 bonds (distance) P-C4' energy: -121.868 flat angles C4'-P-C4' energy: -113.574 flat angles P-C4'-P energy: -74.301 tors. eta vs tors. theta energy: 13.363 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: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -610.307808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.307808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.307808 (E_RNA) where: Base-Base interactions energy: -211.768 where: short stacking energy: -194.592 Base-Backbone interact. energy: 5.579 local terms energy: -404.119297 where: bonds (distance) C4'-P energy: -136.126 bonds (distance) P-C4' energy: -132.380 flat angles C4'-P-C4' energy: -94.240 flat angles P-C4'-P energy: -66.994 tors. eta vs tors. theta energy: 25.621 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: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1932.345747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.345747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.345747 (E_RNA) where: Base-Base interactions energy: -1164.493 where: short stacking energy: -601.780 Base-Backbone interact. energy: 1.179 local terms energy: -769.032054 where: bonds (distance) C4'-P energy: -161.479 bonds (distance) P-C4' energy: -161.709 flat angles C4'-P-C4' energy: -166.057 flat angles P-C4'-P energy: -115.920 tors. eta vs tors. theta energy: -163.868 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: 6 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -1712.244569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.244569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.244569 (E_RNA) where: Base-Base interactions energy: -1028.971 where: short stacking energy: -549.644 Base-Backbone interact. energy: -4.633 local terms energy: -678.641118 where: bonds (distance) C4'-P energy: -141.197 bonds (distance) P-C4' energy: -157.220 flat angles C4'-P-C4' energy: -161.929 flat angles P-C4'-P energy: -97.614 tors. eta vs tors. theta energy: -120.681 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: 1 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -1172.279755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.279755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.279755 (E_RNA) where: Base-Base interactions energy: -540.265 where: short stacking energy: -409.704 Base-Backbone interact. energy: -0.614 local terms energy: -631.400095 where: bonds (distance) C4'-P energy: -158.995 bonds (distance) P-C4' energy: -174.911 flat angles C4'-P-C4' energy: -156.869 flat angles P-C4'-P energy: -74.606 tors. eta vs tors. theta energy: -66.018 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: 190 Temperature: 1.092857 Total energy: -961.893635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.893635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.893635 (E_RNA) where: Base-Base interactions energy: -432.471 where: short stacking energy: -341.818 Base-Backbone interact. energy: 0.990 local terms energy: -530.413079 where: bonds (distance) C4'-P energy: -141.492 bonds (distance) P-C4' energy: -134.072 flat angles C4'-P-C4' energy: -122.144 flat angles P-C4'-P energy: -105.265 tors. eta vs tors. theta energy: -27.440 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: 3 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -758.187180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.187180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.187180 (E_RNA) where: Base-Base interactions energy: -259.421 where: short stacking energy: -233.779 Base-Backbone interact. energy: 4.588 local terms energy: -503.355047 where: bonds (distance) C4'-P energy: -140.504 bonds (distance) P-C4' energy: -156.552 flat angles C4'-P-C4' energy: -120.766 flat angles P-C4'-P energy: -86.179 tors. eta vs tors. theta energy: 0.646 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: 8 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -703.426748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.426748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.426748 (E_RNA) where: Base-Base interactions energy: -278.312 where: short stacking energy: -231.804 Base-Backbone interact. energy: 3.496 local terms energy: -428.610225 where: bonds (distance) C4'-P energy: -141.192 bonds (distance) P-C4' energy: -118.650 flat angles C4'-P-C4' energy: -103.618 flat angles P-C4'-P energy: -70.803 tors. eta vs tors. theta energy: 5.652 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: 2 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -634.445672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.445672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.445672 (E_RNA) where: Base-Base interactions energy: -219.692 where: short stacking energy: -197.207 Base-Backbone interact. energy: -1.256 local terms energy: -413.498159 where: bonds (distance) C4'-P energy: -120.429 bonds (distance) P-C4' energy: -128.264 flat angles C4'-P-C4' energy: -106.195 flat angles P-C4'-P energy: -80.403 tors. eta vs tors. theta energy: 21.793 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: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -559.742666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.742666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.742666 (E_RNA) where: Base-Base interactions energy: -158.199 where: short stacking energy: -135.339 Base-Backbone interact. energy: -1.986 local terms energy: -399.557527 where: bonds (distance) C4'-P energy: -144.159 bonds (distance) P-C4' energy: -133.338 flat angles C4'-P-C4' energy: -106.937 flat angles P-C4'-P energy: -58.601 tors. eta vs tors. theta energy: 43.478 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: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1980.041656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.041656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.041656 (E_RNA) where: Base-Base interactions energy: -1187.779 where: short stacking energy: -626.037 Base-Backbone interact. energy: -2.294 local terms energy: -789.968300 where: bonds (distance) C4'-P energy: -162.344 bonds (distance) P-C4' energy: -161.557 flat angles C4'-P-C4' energy: -193.768 flat angles P-C4'-P energy: -97.175 tors. eta vs tors. theta energy: -175.124 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: 6 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -1705.487748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.487748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.487748 (E_RNA) where: Base-Base interactions energy: -1020.562 where: short stacking energy: -554.685 Base-Backbone interact. energy: -3.127 local terms energy: -681.798762 where: bonds (distance) C4'-P energy: -137.343 bonds (distance) P-C4' energy: -154.981 flat angles C4'-P-C4' energy: -158.616 flat angles P-C4'-P energy: -110.224 tors. eta vs tors. theta energy: -120.635 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: 1 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -1118.132459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.132459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.132459 (E_RNA) where: Base-Base interactions energy: -502.362 where: short stacking energy: -376.265 Base-Backbone interact. energy: -0.406 local terms energy: -615.364645 where: bonds (distance) C4'-P energy: -135.196 bonds (distance) P-C4' energy: -158.966 flat angles C4'-P-C4' energy: -147.983 flat angles P-C4'-P energy: -98.032 tors. eta vs tors. theta energy: -75.187 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: 191 Temperature: 1.092857 Total energy: -970.387364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.387364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.387364 (E_RNA) where: Base-Base interactions energy: -425.202 where: short stacking energy: -311.385 Base-Backbone interact. energy: 1.677 local terms energy: -546.861515 where: bonds (distance) C4'-P energy: -133.686 bonds (distance) P-C4' energy: -172.944 flat angles C4'-P-C4' energy: -149.125 flat angles P-C4'-P energy: -77.516 tors. eta vs tors. theta energy: -13.590 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: 3 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -763.363042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.363042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.363042 (E_RNA) where: Base-Base interactions energy: -268.727 where: short stacking energy: -226.794 Base-Backbone interact. energy: 1.031 local terms energy: -495.667384 where: bonds (distance) C4'-P energy: -134.451 bonds (distance) P-C4' energy: -144.261 flat angles C4'-P-C4' energy: -141.349 flat angles P-C4'-P energy: -78.968 tors. eta vs tors. theta energy: 3.362 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: 8 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -719.625739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.625739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.625739 (E_RNA) where: Base-Base interactions energy: -290.521 where: short stacking energy: -221.646 Base-Backbone interact. energy: 4.961 local terms energy: -434.065888 where: bonds (distance) C4'-P energy: -132.040 bonds (distance) P-C4' energy: -128.311 flat angles C4'-P-C4' energy: -90.164 flat angles P-C4'-P energy: -87.982 tors. eta vs tors. theta energy: 4.431 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: 2 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -616.102623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.102623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.102623 (E_RNA) where: Base-Base interactions energy: -189.483 where: short stacking energy: -164.801 Base-Backbone interact. energy: 5.066 local terms energy: -431.685305 where: bonds (distance) C4'-P energy: -132.775 bonds (distance) P-C4' energy: -153.981 flat angles C4'-P-C4' energy: -123.077 flat angles P-C4'-P energy: -59.092 tors. eta vs tors. theta energy: 37.240 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: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -564.664181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.664181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.664181 (E_RNA) where: Base-Base interactions energy: -181.362 where: short stacking energy: -160.938 Base-Backbone interact. energy: 2.033 local terms energy: -385.335894 where: bonds (distance) C4'-P energy: -123.419 bonds (distance) P-C4' energy: -139.077 flat angles C4'-P-C4' energy: -110.625 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: 28.335 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: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1959.565914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.565914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.565914 (E_RNA) where: Base-Base interactions energy: -1185.178 where: short stacking energy: -643.112 Base-Backbone interact. energy: -5.216 local terms energy: -769.171656 where: bonds (distance) C4'-P energy: -163.211 bonds (distance) P-C4' energy: -161.228 flat angles C4'-P-C4' energy: -162.142 flat angles P-C4'-P energy: -121.444 tors. eta vs tors. theta energy: -161.146 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: 6 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -1698.791894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.791894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.791894 (E_RNA) where: Base-Base interactions energy: -1000.529 where: short stacking energy: -515.489 Base-Backbone interact. energy: -4.305 local terms energy: -693.958209 where: bonds (distance) C4'-P energy: -142.894 bonds (distance) P-C4' energy: -174.820 flat angles C4'-P-C4' energy: -172.472 flat angles P-C4'-P energy: -91.720 tors. eta vs tors. theta energy: -112.053 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: 1 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -1074.175278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.175278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.175278 (E_RNA) where: Base-Base interactions energy: -466.071 where: short stacking energy: -359.980 Base-Backbone interact. energy: 0.856 local terms energy: -608.959936 where: bonds (distance) C4'-P energy: -148.585 bonds (distance) P-C4' energy: -151.898 flat angles C4'-P-C4' energy: -151.482 flat angles P-C4'-P energy: -111.698 tors. eta vs tors. theta energy: -45.298 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: 192 Temperature: 1.092857 Total energy: -930.018249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.018249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.018249 (E_RNA) where: Base-Base interactions energy: -401.271 where: short stacking energy: -285.672 Base-Backbone interact. energy: -0.855 local terms energy: -527.892776 where: bonds (distance) C4'-P energy: -147.787 bonds (distance) P-C4' energy: -149.474 flat angles C4'-P-C4' energy: -132.670 flat angles P-C4'-P energy: -82.279 tors. eta vs tors. theta energy: -15.683 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: 3 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -837.828045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.828045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.828045 (E_RNA) where: Base-Base interactions energy: -353.369 where: short stacking energy: -265.303 Base-Backbone interact. energy: -2.709 local terms energy: -481.750371 where: bonds (distance) C4'-P energy: -126.224 bonds (distance) P-C4' energy: -150.374 flat angles C4'-P-C4' energy: -147.634 flat angles P-C4'-P energy: -66.537 tors. eta vs tors. theta energy: 9.019 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: 8 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -726.409889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.409889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.409889 (E_RNA) where: Base-Base interactions energy: -265.141 where: short stacking energy: -233.224 Base-Backbone interact. energy: 3.985 local terms energy: -465.253826 where: bonds (distance) C4'-P energy: -132.018 bonds (distance) P-C4' energy: -153.071 flat angles C4'-P-C4' energy: -117.313 flat angles P-C4'-P energy: -72.007 tors. eta vs tors. theta energy: 9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -582.334839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.334839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.334839 (E_RNA) where: Base-Base interactions energy: -190.550 where: short stacking energy: -170.070 Base-Backbone interact. energy: 1.972 local terms energy: -393.757579 where: bonds (distance) C4'-P energy: -124.774 bonds (distance) P-C4' energy: -129.661 flat angles C4'-P-C4' energy: -112.900 flat angles P-C4'-P energy: -66.380 tors. eta vs tors. theta energy: 39.957 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: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -563.464776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.464776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.464776 (E_RNA) where: Base-Base interactions energy: -179.817 where: short stacking energy: -137.486 Base-Backbone interact. energy: -3.883 local terms energy: -379.764918 where: bonds (distance) C4'-P energy: -127.450 bonds (distance) P-C4' energy: -130.502 flat angles C4'-P-C4' energy: -91.514 flat angles P-C4'-P energy: -58.663 tors. eta vs tors. theta energy: 28.364 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: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2006.669339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.669339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.669339 (E_RNA) where: Base-Base interactions energy: -1238.090 where: short stacking energy: -673.949 Base-Backbone interact. energy: -3.324 local terms energy: -765.255648 where: bonds (distance) C4'-P energy: -157.977 bonds (distance) P-C4' energy: -151.301 flat angles C4'-P-C4' energy: -160.044 flat angles P-C4'-P energy: -101.810 tors. eta vs tors. theta energy: -194.123 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: 6 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -1714.625510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.625510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.625510 (E_RNA) where: Base-Base interactions energy: -1047.441 where: short stacking energy: -543.382 Base-Backbone interact. energy: 2.464 local terms energy: -669.648383 where: bonds (distance) C4'-P energy: -137.419 bonds (distance) P-C4' energy: -157.677 flat angles C4'-P-C4' energy: -163.954 flat angles P-C4'-P energy: -88.059 tors. eta vs tors. theta energy: -122.540 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: 1 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -1152.716242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.716242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.716242 (E_RNA) where: Base-Base interactions energy: -526.510 where: short stacking energy: -402.887 Base-Backbone interact. energy: -1.799 local terms energy: -624.406861 where: bonds (distance) C4'-P energy: -126.390 bonds (distance) P-C4' energy: -141.683 flat angles C4'-P-C4' energy: -161.739 flat angles P-C4'-P energy: -112.037 tors. eta vs tors. theta energy: -82.558 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: 193 Temperature: 1.092857 Total energy: -970.144905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.144905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.144905 (E_RNA) where: Base-Base interactions energy: -405.932 where: short stacking energy: -319.589 Base-Backbone interact. energy: -3.859 local terms energy: -560.353888 where: bonds (distance) C4'-P energy: -165.028 bonds (distance) P-C4' energy: -143.862 flat angles C4'-P-C4' energy: -141.121 flat angles P-C4'-P energy: -80.997 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -796.391583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.391583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.391583 (E_RNA) where: Base-Base interactions energy: -285.024 where: short stacking energy: -236.677 Base-Backbone interact. energy: 0.264 local terms energy: -511.631616 where: bonds (distance) C4'-P energy: -131.780 bonds (distance) P-C4' energy: -145.600 flat angles C4'-P-C4' energy: -144.943 flat angles P-C4'-P energy: -94.157 tors. eta vs tors. theta energy: 4.850 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: 8 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -697.327310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.327310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.327310 (E_RNA) where: Base-Base interactions energy: -257.568 where: short stacking energy: -215.904 Base-Backbone interact. energy: 1.216 local terms energy: -440.975690 where: bonds (distance) C4'-P energy: -112.050 bonds (distance) P-C4' energy: -135.534 flat angles C4'-P-C4' energy: -117.716 flat angles P-C4'-P energy: -85.530 tors. eta vs tors. theta energy: 9.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -671.993941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.993941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.993941 (E_RNA) where: Base-Base interactions energy: -229.753 where: short stacking energy: -195.415 Base-Backbone interact. energy: 1.311 local terms energy: -443.552501 where: bonds (distance) C4'-P energy: -140.340 bonds (distance) P-C4' energy: -145.603 flat angles C4'-P-C4' energy: -108.340 flat angles P-C4'-P energy: -60.764 tors. eta vs tors. theta energy: 11.493 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: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -591.347407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.347407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.347407 (E_RNA) where: Base-Base interactions energy: -168.829 where: short stacking energy: -157.121 Base-Backbone interact. energy: 1.117 local terms energy: -423.634645 where: bonds (distance) C4'-P energy: -128.709 bonds (distance) P-C4' energy: -130.694 flat angles C4'-P-C4' energy: -112.860 flat angles P-C4'-P energy: -74.111 tors. eta vs tors. theta energy: 22.739 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: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1997.708874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.708874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.708874 (E_RNA) where: Base-Base interactions energy: -1219.728 where: short stacking energy: -659.081 Base-Backbone interact. energy: -4.445 local terms energy: -773.535974 where: bonds (distance) C4'-P energy: -160.801 bonds (distance) P-C4' energy: -159.197 flat angles C4'-P-C4' energy: -157.440 flat angles P-C4'-P energy: -112.892 tors. eta vs tors. theta energy: -183.207 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: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -1735.173058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.173058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.173058 (E_RNA) where: Base-Base interactions energy: -1059.595 where: short stacking energy: -557.242 Base-Backbone interact. energy: 2.547 local terms energy: -678.124571 where: bonds (distance) C4'-P energy: -149.527 bonds (distance) P-C4' energy: -163.745 flat angles C4'-P-C4' energy: -154.436 flat angles P-C4'-P energy: -83.254 tors. eta vs tors. theta energy: -127.163 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: 1 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -1116.547587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.547587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.547587 (E_RNA) where: Base-Base interactions energy: -513.066 where: short stacking energy: -391.604 Base-Backbone interact. energy: -0.725 local terms energy: -602.756628 where: bonds (distance) C4'-P energy: -158.272 bonds (distance) P-C4' energy: -156.352 flat angles C4'-P-C4' energy: -141.152 flat angles P-C4'-P energy: -84.124 tors. eta vs tors. theta energy: -62.857 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: 194 Temperature: 1.092857 Total energy: -1010.709275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.709275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.709275 (E_RNA) where: Base-Base interactions energy: -447.109 where: short stacking energy: -360.158 Base-Backbone interact. energy: -3.796 local terms energy: -559.803697 where: bonds (distance) C4'-P energy: -138.481 bonds (distance) P-C4' energy: -160.045 flat angles C4'-P-C4' energy: -139.828 flat angles P-C4'-P energy: -86.666 tors. eta vs tors. theta energy: -34.783 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: 3 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -842.704090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.704090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.704090 (E_RNA) where: Base-Base interactions energy: -336.457 where: short stacking energy: -268.332 Base-Backbone interact. energy: 1.543 local terms energy: -507.789670 where: bonds (distance) C4'-P energy: -138.209 bonds (distance) P-C4' energy: -135.424 flat angles C4'-P-C4' energy: -138.607 flat angles P-C4'-P energy: -79.788 tors. eta vs tors. theta energy: -15.762 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: 8 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -723.583397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.583397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.583397 (E_RNA) where: Base-Base interactions energy: -270.792 where: short stacking energy: -199.760 Base-Backbone interact. energy: 1.663 local terms energy: -454.453834 where: bonds (distance) C4'-P energy: -121.630 bonds (distance) P-C4' energy: -153.022 flat angles C4'-P-C4' energy: -118.487 flat angles P-C4'-P energy: -82.586 tors. eta vs tors. theta energy: 21.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -613.342329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.342329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.342329 (E_RNA) where: Base-Base interactions energy: -189.863 where: short stacking energy: -173.949 Base-Backbone interact. energy: 4.080 local terms energy: -427.559306 where: bonds (distance) C4'-P energy: -125.182 bonds (distance) P-C4' energy: -131.536 flat angles C4'-P-C4' energy: -136.468 flat angles P-C4'-P energy: -54.431 tors. eta vs tors. theta energy: 20.058 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: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -578.537497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.537497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.537497 (E_RNA) where: Base-Base interactions energy: -175.818 where: short stacking energy: -155.853 Base-Backbone interact. energy: 5.104 local terms energy: -407.823137 where: bonds (distance) C4'-P energy: -118.142 bonds (distance) P-C4' energy: -122.525 flat angles C4'-P-C4' energy: -117.665 flat angles P-C4'-P energy: -72.059 tors. eta vs tors. theta energy: 22.568 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: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1986.521147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.521147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.521147 (E_RNA) where: Base-Base interactions energy: -1216.631 where: short stacking energy: -625.105 Base-Backbone interact. energy: -1.325 local terms energy: -768.564998 where: bonds (distance) C4'-P energy: -165.446 bonds (distance) P-C4' energy: -140.536 flat angles C4'-P-C4' energy: -177.912 flat angles P-C4'-P energy: -104.365 tors. eta vs tors. theta energy: -180.307 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: 6 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -1769.899186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.899186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.899186 (E_RNA) where: Base-Base interactions energy: -1075.953 where: short stacking energy: -550.433 Base-Backbone interact. energy: -2.504 local terms energy: -691.442283 where: bonds (distance) C4'-P energy: -157.270 bonds (distance) P-C4' energy: -157.893 flat angles C4'-P-C4' energy: -166.884 flat angles P-C4'-P energy: -93.348 tors. eta vs tors. theta energy: -116.047 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: 1 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -1182.404074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.404074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.404074 (E_RNA) where: Base-Base interactions energy: -559.695 where: short stacking energy: -401.187 Base-Backbone interact. energy: -0.264 local terms energy: -622.444240 where: bonds (distance) C4'-P energy: -146.807 bonds (distance) P-C4' energy: -140.550 flat angles C4'-P-C4' energy: -156.127 flat angles P-C4'-P energy: -86.177 tors. eta vs tors. theta energy: -92.783 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: 195 Temperature: 1.092857 Total energy: -984.189738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.189738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.189738 (E_RNA) where: Base-Base interactions energy: -429.274 where: short stacking energy: -291.688 Base-Backbone interact. energy: 3.731 local terms energy: -558.646661 where: bonds (distance) C4'-P energy: -138.340 bonds (distance) P-C4' energy: -154.915 flat angles C4'-P-C4' energy: -133.242 flat angles P-C4'-P energy: -94.120 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -819.311732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.311732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.311732 (E_RNA) where: Base-Base interactions energy: -314.080 where: short stacking energy: -259.500 Base-Backbone interact. energy: -2.158 local terms energy: -503.074157 where: bonds (distance) C4'-P energy: -153.888 bonds (distance) P-C4' energy: -139.926 flat angles C4'-P-C4' energy: -122.961 flat angles P-C4'-P energy: -91.770 tors. eta vs tors. theta energy: 5.471 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: 8 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -734.118739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.118739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.118739 (E_RNA) where: Base-Base interactions energy: -266.654 where: short stacking energy: -216.877 Base-Backbone interact. energy: -1.655 local terms energy: -465.809560 where: bonds (distance) C4'-P energy: -140.718 bonds (distance) P-C4' energy: -134.932 flat angles C4'-P-C4' energy: -134.173 flat angles P-C4'-P energy: -77.826 tors. eta vs tors. theta energy: 21.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -610.233419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.233419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.233419 (E_RNA) where: Base-Base interactions energy: -198.485 where: short stacking energy: -186.484 Base-Backbone interact. energy: 6.073 local terms energy: -417.821512 where: bonds (distance) C4'-P energy: -132.985 bonds (distance) P-C4' energy: -155.507 flat angles C4'-P-C4' energy: -103.365 flat angles P-C4'-P energy: -44.510 tors. eta vs tors. theta energy: 18.546 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: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -554.112164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.112164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.112164 (E_RNA) where: Base-Base interactions energy: -184.607 where: short stacking energy: -165.644 Base-Backbone interact. energy: 7.892 local terms energy: -377.397000 where: bonds (distance) C4'-P energy: -122.590 bonds (distance) P-C4' energy: -145.815 flat angles C4'-P-C4' energy: -117.563 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: 51.922 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: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2003.329175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.329175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.329175 (E_RNA) where: Base-Base interactions energy: -1242.595 where: short stacking energy: -670.286 Base-Backbone interact. energy: -1.765 local terms energy: -758.969859 where: bonds (distance) C4'-P energy: -152.173 bonds (distance) P-C4' energy: -137.593 flat angles C4'-P-C4' energy: -171.071 flat angles P-C4'-P energy: -124.592 tors. eta vs tors. theta energy: -173.540 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: 6 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -1701.121114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.121114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.121114 (E_RNA) where: Base-Base interactions energy: -1004.107 where: short stacking energy: -507.442 Base-Backbone interact. energy: -2.748 local terms energy: -694.266782 where: bonds (distance) C4'-P energy: -145.944 bonds (distance) P-C4' energy: -173.112 flat angles C4'-P-C4' energy: -172.045 flat angles P-C4'-P energy: -90.139 tors. eta vs tors. theta energy: -113.027 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: 1 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -1136.201972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.201972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.201972 (E_RNA) where: Base-Base interactions energy: -523.057 where: short stacking energy: -372.790 Base-Backbone interact. energy: -2.614 local terms energy: -610.530976 where: bonds (distance) C4'-P energy: -158.399 bonds (distance) P-C4' energy: -153.487 flat angles C4'-P-C4' energy: -149.935 flat angles P-C4'-P energy: -77.383 tors. eta vs tors. theta energy: -71.327 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: 196 Temperature: 1.092857 Total energy: -951.364017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.364017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.364017 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -297.188 Base-Backbone interact. energy: -1.850 local terms energy: -529.589788 where: bonds (distance) C4'-P energy: -128.810 bonds (distance) P-C4' energy: -148.694 flat angles C4'-P-C4' energy: -135.582 flat angles P-C4'-P energy: -89.382 tors. eta vs tors. theta energy: -27.122 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: 3 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -816.396135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.396135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.396135 (E_RNA) where: Base-Base interactions energy: -345.864 where: short stacking energy: -257.488 Base-Backbone interact. energy: -1.011 local terms energy: -469.520973 where: bonds (distance) C4'-P energy: -147.520 bonds (distance) P-C4' energy: -121.445 flat angles C4'-P-C4' energy: -111.517 flat angles P-C4'-P energy: -84.828 tors. eta vs tors. theta energy: -4.211 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: 8 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -717.832130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.832130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.832130 (E_RNA) where: Base-Base interactions energy: -276.157 where: short stacking energy: -235.571 Base-Backbone interact. energy: 1.008 local terms energy: -442.683598 where: bonds (distance) C4'-P energy: -126.157 bonds (distance) P-C4' energy: -138.768 flat angles C4'-P-C4' energy: -122.918 flat angles P-C4'-P energy: -71.056 tors. eta vs tors. theta energy: 16.215 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: 2 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -624.524610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.524610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.524610 (E_RNA) where: Base-Base interactions energy: -214.796 where: short stacking energy: -187.763 Base-Backbone interact. energy: 0.381 local terms energy: -410.109566 where: bonds (distance) C4'-P energy: -145.096 bonds (distance) P-C4' energy: -132.468 flat angles C4'-P-C4' energy: -93.799 flat angles P-C4'-P energy: -59.551 tors. eta vs tors. theta energy: 20.804 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: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -562.442498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.442498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.442498 (E_RNA) where: Base-Base interactions energy: -177.677 where: short stacking energy: -165.624 Base-Backbone interact. energy: -2.840 local terms energy: -381.925517 where: bonds (distance) C4'-P energy: -117.613 bonds (distance) P-C4' energy: -150.595 flat angles C4'-P-C4' energy: -97.932 flat angles P-C4'-P energy: -55.717 tors. eta vs tors. theta energy: 39.932 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: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1968.399603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.399603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.399603 (E_RNA) where: Base-Base interactions energy: -1194.645 where: short stacking energy: -645.782 Base-Backbone interact. energy: -3.859 local terms energy: -769.896044 where: bonds (distance) C4'-P energy: -161.961 bonds (distance) P-C4' energy: -162.874 flat angles C4'-P-C4' energy: -168.654 flat angles P-C4'-P energy: -112.639 tors. eta vs tors. theta energy: -163.768 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: 6 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -1748.044171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.044171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.044171 (E_RNA) where: Base-Base interactions energy: -1059.107 where: short stacking energy: -544.154 Base-Backbone interact. energy: 2.169 local terms energy: -691.106329 where: bonds (distance) C4'-P energy: -154.079 bonds (distance) P-C4' energy: -150.879 flat angles C4'-P-C4' energy: -151.483 flat angles P-C4'-P energy: -110.905 tors. eta vs tors. theta energy: -123.762 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: 1 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -1151.212664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.212664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.212664 (E_RNA) where: Base-Base interactions energy: -531.521 where: short stacking energy: -409.376 Base-Backbone interact. energy: 2.241 local terms energy: -621.932657 where: bonds (distance) C4'-P energy: -149.608 bonds (distance) P-C4' energy: -154.440 flat angles C4'-P-C4' energy: -155.771 flat angles P-C4'-P energy: -97.805 tors. eta vs tors. theta energy: -64.308 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: 197 Temperature: 1.092857 Total energy: -1060.467603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.467603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.467603 (E_RNA) where: Base-Base interactions energy: -496.293 where: short stacking energy: -353.653 Base-Backbone interact. energy: -3.360 local terms energy: -560.814905 where: bonds (distance) C4'-P energy: -137.058 bonds (distance) P-C4' energy: -158.729 flat angles C4'-P-C4' energy: -139.005 flat angles P-C4'-P energy: -95.283 tors. eta vs tors. theta energy: -30.739 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: 3 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -792.923480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.923480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.923480 (E_RNA) where: Base-Base interactions energy: -287.043 where: short stacking energy: -239.024 Base-Backbone interact. energy: -0.187 local terms energy: -505.693605 where: bonds (distance) C4'-P energy: -115.220 bonds (distance) P-C4' energy: -157.696 flat angles C4'-P-C4' energy: -133.808 flat angles P-C4'-P energy: -93.002 tors. eta vs tors. theta energy: -5.967 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: 8 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -742.142288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.142288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.142288 (E_RNA) where: Base-Base interactions energy: -318.376 where: short stacking energy: -224.482 Base-Backbone interact. energy: 8.185 local terms energy: -431.951484 where: bonds (distance) C4'-P energy: -129.210 bonds (distance) P-C4' energy: -155.345 flat angles C4'-P-C4' energy: -97.569 flat angles P-C4'-P energy: -55.686 tors. eta vs tors. theta energy: 5.858 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: 2 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -618.407552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.407552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.407552 (E_RNA) where: Base-Base interactions energy: -192.766 where: short stacking energy: -160.106 Base-Backbone interact. energy: -3.114 local terms energy: -422.527969 where: bonds (distance) C4'-P energy: -146.634 bonds (distance) P-C4' energy: -134.656 flat angles C4'-P-C4' energy: -111.993 flat angles P-C4'-P energy: -50.474 tors. eta vs tors. theta energy: 21.229 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: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -561.621298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.621298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.621298 (E_RNA) where: Base-Base interactions energy: -183.410 where: short stacking energy: -157.716 Base-Backbone interact. energy: 5.853 local terms energy: -384.064774 where: bonds (distance) C4'-P energy: -126.696 bonds (distance) P-C4' energy: -135.600 flat angles C4'-P-C4' energy: -102.617 flat angles P-C4'-P energy: -55.586 tors. eta vs tors. theta energy: 36.435 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: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1942.983560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.983560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.983560 (E_RNA) where: Base-Base interactions energy: -1172.172 where: short stacking energy: -623.944 Base-Backbone interact. energy: -2.898 local terms energy: -767.913082 where: bonds (distance) C4'-P energy: -167.836 bonds (distance) P-C4' energy: -164.784 flat angles C4'-P-C4' energy: -158.364 flat angles P-C4'-P energy: -105.989 tors. eta vs tors. theta energy: -170.939 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: 6 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -1737.070052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.070052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.070052 (E_RNA) where: Base-Base interactions energy: -1064.030 where: short stacking energy: -528.588 Base-Backbone interact. energy: 2.231 local terms energy: -675.270876 where: bonds (distance) C4'-P energy: -155.414 bonds (distance) P-C4' energy: -165.506 flat angles C4'-P-C4' energy: -156.043 flat angles P-C4'-P energy: -89.330 tors. eta vs tors. theta energy: -108.977 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: 1 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -1164.809286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.809286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.809286 (E_RNA) where: Base-Base interactions energy: -553.985 where: short stacking energy: -428.970 Base-Backbone interact. energy: 5.573 local terms energy: -616.397380 where: bonds (distance) C4'-P energy: -156.225 bonds (distance) P-C4' energy: -142.084 flat angles C4'-P-C4' energy: -150.646 flat angles P-C4'-P energy: -85.583 tors. eta vs tors. theta energy: -81.859 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: 198 Temperature: 1.092857 Total energy: -1054.656537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.656537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.656537 (E_RNA) where: Base-Base interactions energy: -496.280 where: short stacking energy: -331.996 Base-Backbone interact. energy: -1.016 local terms energy: -557.359797 where: bonds (distance) C4'-P energy: -133.587 bonds (distance) P-C4' energy: -159.299 flat angles C4'-P-C4' energy: -122.534 flat angles P-C4'-P energy: -93.896 tors. eta vs tors. theta energy: -48.044 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: 3 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -814.428532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.428532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.428532 (E_RNA) where: Base-Base interactions energy: -308.566 where: short stacking energy: -212.695 Base-Backbone interact. energy: -3.108 local terms energy: -502.754527 where: bonds (distance) C4'-P energy: -125.624 bonds (distance) P-C4' energy: -140.243 flat angles C4'-P-C4' energy: -140.544 flat angles P-C4'-P energy: -95.911 tors. eta vs tors. theta energy: -0.432 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: 8 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -751.445745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.445745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.445745 (E_RNA) where: Base-Base interactions energy: -287.600 where: short stacking energy: -209.511 Base-Backbone interact. energy: -0.571 local terms energy: -463.274850 where: bonds (distance) C4'-P energy: -144.981 bonds (distance) P-C4' energy: -149.032 flat angles C4'-P-C4' energy: -115.630 flat angles P-C4'-P energy: -65.389 tors. eta vs tors. theta energy: 11.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -590.951839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.951839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.951839 (E_RNA) where: Base-Base interactions energy: -183.834 where: short stacking energy: -165.421 Base-Backbone interact. energy: 1.747 local terms energy: -408.864984 where: bonds (distance) C4'-P energy: -118.568 bonds (distance) P-C4' energy: -138.883 flat angles C4'-P-C4' energy: -123.238 flat angles P-C4'-P energy: -75.619 tors. eta vs tors. theta energy: 47.443 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: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -532.978339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.978339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.978339 (E_RNA) where: Base-Base interactions energy: -138.105 where: short stacking energy: -124.824 Base-Backbone interact. energy: 12.605 local terms energy: -407.478053 where: bonds (distance) C4'-P energy: -134.957 bonds (distance) P-C4' energy: -135.537 flat angles C4'-P-C4' energy: -122.407 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: 36.210 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: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2007.664671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.664671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.664671 (E_RNA) where: Base-Base interactions energy: -1253.238 where: short stacking energy: -636.840 Base-Backbone interact. energy: -2.394 local terms energy: -752.032486 where: bonds (distance) C4'-P energy: -152.465 bonds (distance) P-C4' energy: -161.616 flat angles C4'-P-C4' energy: -170.809 flat angles P-C4'-P energy: -104.999 tors. eta vs tors. theta energy: -162.144 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: 6 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -1732.681279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.681279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.681279 (E_RNA) where: Base-Base interactions energy: -1039.073 where: short stacking energy: -509.405 Base-Backbone interact. energy: -0.872 local terms energy: -692.736424 where: bonds (distance) C4'-P energy: -154.868 bonds (distance) P-C4' energy: -152.402 flat angles C4'-P-C4' energy: -164.747 flat angles P-C4'-P energy: -107.377 tors. eta vs tors. theta energy: -113.342 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: 1 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -1094.258504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.258504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.258504 (E_RNA) where: Base-Base interactions energy: -506.728 where: short stacking energy: -391.018 Base-Backbone interact. energy: 0.937 local terms energy: -588.467650 where: bonds (distance) C4'-P energy: -152.854 bonds (distance) P-C4' energy: -163.450 flat angles C4'-P-C4' energy: -134.501 flat angles P-C4'-P energy: -94.725 tors. eta vs tors. theta energy: -42.937 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: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -1016.703909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.703909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.703909 (E_RNA) where: Base-Base interactions energy: -500.897 where: short stacking energy: -323.001 Base-Backbone interact. energy: 0.113 local terms energy: -515.919763 where: bonds (distance) C4'-P energy: -139.765 bonds (distance) P-C4' energy: -155.261 flat angles C4'-P-C4' energy: -134.068 flat angles P-C4'-P energy: -83.511 tors. eta vs tors. theta energy: -3.314 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: 3 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -773.963983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.963983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.963983 (E_RNA) where: Base-Base interactions energy: -282.197 where: short stacking energy: -259.225 Base-Backbone interact. energy: -0.844 local terms energy: -490.922964 where: bonds (distance) C4'-P energy: -142.459 bonds (distance) P-C4' energy: -159.849 flat angles C4'-P-C4' energy: -126.025 flat angles P-C4'-P energy: -61.307 tors. eta vs tors. theta energy: -1.283 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: 8 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -714.461377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.461377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.461377 (E_RNA) where: Base-Base interactions energy: -258.009 where: short stacking energy: -208.602 Base-Backbone interact. energy: -0.468 local terms energy: -455.984673 where: bonds (distance) C4'-P energy: -136.151 bonds (distance) P-C4' energy: -140.218 flat angles C4'-P-C4' energy: -110.046 flat angles P-C4'-P energy: -85.671 tors. eta vs tors. theta energy: 16.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -627.637651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.637651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.637651 (E_RNA) where: Base-Base interactions energy: -188.672 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.637 local terms energy: -438.328156 where: bonds (distance) C4'-P energy: -150.216 bonds (distance) P-C4' energy: -127.312 flat angles C4'-P-C4' energy: -110.320 flat angles P-C4'-P energy: -69.223 tors. eta vs tors. theta energy: 18.743 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: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -595.302158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.302158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.302158 (E_RNA) where: Base-Base interactions energy: -186.256 where: short stacking energy: -167.043 Base-Backbone interact. energy: 0.269 local terms energy: -409.315317 where: bonds (distance) C4'-P energy: -127.476 bonds (distance) P-C4' energy: -139.995 flat angles C4'-P-C4' energy: -100.726 flat angles P-C4'-P energy: -62.752 tors. eta vs tors. theta energy: 21.634 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: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2018.952021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.952021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.952021 (E_RNA) where: Base-Base interactions energy: -1253.792 where: short stacking energy: -641.575 Base-Backbone interact. energy: -2.314 local terms energy: -762.846280 where: bonds (distance) C4'-P energy: -152.183 bonds (distance) P-C4' energy: -161.024 flat angles C4'-P-C4' energy: -166.399 flat angles P-C4'-P energy: -114.876 tors. eta vs tors. theta energy: -168.364 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: 6 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -1762.483419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.483419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.483419 (E_RNA) where: Base-Base interactions energy: -1059.947 where: short stacking energy: -553.966 Base-Backbone interact. energy: 2.222 local terms energy: -704.758533 where: bonds (distance) C4'-P energy: -151.731 bonds (distance) P-C4' energy: -160.303 flat angles C4'-P-C4' energy: -162.557 flat angles P-C4'-P energy: -104.152 tors. eta vs tors. theta energy: -126.016 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: 1 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -1111.336148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.336148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.336148 (E_RNA) where: Base-Base interactions energy: -528.233 where: short stacking energy: -397.890 Base-Backbone interact. energy: -0.660 local terms energy: -582.443203 where: bonds (distance) C4'-P energy: -147.587 bonds (distance) P-C4' energy: -141.957 flat angles C4'-P-C4' energy: -140.383 flat angles P-C4'-P energy: -95.268 tors. eta vs tors. theta energy: -57.249 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: 200 Temperature: 1.092857 Total energy: -1020.082120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.082120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.082120 (E_RNA) where: Base-Base interactions energy: -482.875 where: short stacking energy: -309.452 Base-Backbone interact. energy: 2.040 local terms energy: -539.247171 where: bonds (distance) C4'-P energy: -154.335 bonds (distance) P-C4' energy: -134.611 flat angles C4'-P-C4' energy: -140.717 flat angles P-C4'-P energy: -86.324 tors. eta vs tors. theta energy: -23.261 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: 3 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -798.631484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.631484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.631484 (E_RNA) where: Base-Base interactions energy: -317.530 where: short stacking energy: -291.867 Base-Backbone interact. energy: -2.036 local terms energy: -479.065337 where: bonds (distance) C4'-P energy: -126.732 bonds (distance) P-C4' energy: -128.997 flat angles C4'-P-C4' energy: -127.504 flat angles P-C4'-P energy: -72.475 tors. eta vs tors. theta energy: -23.357 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: 8 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -751.480986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.480986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.480986 (E_RNA) where: Base-Base interactions energy: -285.037 where: short stacking energy: -227.967 Base-Backbone interact. energy: -0.521 local terms energy: -465.922090 where: bonds (distance) C4'-P energy: -125.967 bonds (distance) P-C4' energy: -145.345 flat angles C4'-P-C4' energy: -133.383 flat angles P-C4'-P energy: -70.423 tors. eta vs tors. theta energy: 9.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -594.028345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.028345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.028345 (E_RNA) where: Base-Base interactions energy: -201.404 where: short stacking energy: -156.933 Base-Backbone interact. energy: -2.427 local terms energy: -390.197552 where: bonds (distance) C4'-P energy: -127.575 bonds (distance) P-C4' energy: -133.487 flat angles C4'-P-C4' energy: -125.320 flat angles P-C4'-P energy: -52.196 tors. eta vs tors. theta energy: 48.381 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: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -641.477781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.477781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.477781 (E_RNA) where: Base-Base interactions energy: -214.373 where: short stacking energy: -179.252 Base-Backbone interact. energy: 3.261 local terms energy: -430.365281 where: bonds (distance) C4'-P energy: -113.680 bonds (distance) P-C4' energy: -158.529 flat angles C4'-P-C4' energy: -119.373 flat angles P-C4'-P energy: -57.751 tors. eta vs tors. theta energy: 18.968 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: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2035.273632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.273632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.273632 (E_RNA) where: Base-Base interactions energy: -1248.022 where: short stacking energy: -640.570 Base-Backbone interact. energy: -1.814 local terms energy: -785.437538 where: bonds (distance) C4'-P energy: -165.614 bonds (distance) P-C4' energy: -161.995 flat angles C4'-P-C4' energy: -172.631 flat angles P-C4'-P energy: -114.019 tors. eta vs tors. theta energy: -171.178 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: 6 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -1694.239921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.239921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.239921 (E_RNA) where: Base-Base interactions energy: -998.929 where: short stacking energy: -539.348 Base-Backbone interact. energy: -2.724 local terms energy: -692.587364 where: bonds (distance) C4'-P energy: -145.619 bonds (distance) P-C4' energy: -156.870 flat angles C4'-P-C4' energy: -165.369 flat angles P-C4'-P energy: -108.773 tors. eta vs tors. theta energy: -115.957 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: 1 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -1123.998042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.998042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.998042 (E_RNA) where: Base-Base interactions energy: -507.795 where: short stacking energy: -345.599 Base-Backbone interact. energy: -0.899 local terms energy: -615.303795 where: bonds (distance) C4'-P energy: -137.849 bonds (distance) P-C4' energy: -167.256 flat angles C4'-P-C4' energy: -166.319 flat angles P-C4'-P energy: -98.788 tors. eta vs tors. theta energy: -45.091 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: 201 Temperature: 1.092857 Total energy: -1007.676234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.676234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.676234 (E_RNA) where: Base-Base interactions energy: -468.923 where: short stacking energy: -340.440 Base-Backbone interact. energy: 3.418 local terms energy: -542.172181 where: bonds (distance) C4'-P energy: -148.415 bonds (distance) P-C4' energy: -143.352 flat angles C4'-P-C4' energy: -143.993 flat angles P-C4'-P energy: -82.210 tors. eta vs tors. theta energy: -24.203 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: 3 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -804.243880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.243880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.243880 (E_RNA) where: Base-Base interactions energy: -281.388 where: short stacking energy: -242.081 Base-Backbone interact. energy: 0.700 local terms energy: -523.556171 where: bonds (distance) C4'-P energy: -153.483 bonds (distance) P-C4' energy: -148.490 flat angles C4'-P-C4' energy: -125.786 flat angles P-C4'-P energy: -84.189 tors. eta vs tors. theta energy: -11.609 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: 8 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -756.101702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.101702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.101702 (E_RNA) where: Base-Base interactions energy: -314.108 where: short stacking energy: -249.614 Base-Backbone interact. energy: 7.047 local terms energy: -449.040198 where: bonds (distance) C4'-P energy: -139.497 bonds (distance) P-C4' energy: -140.238 flat angles C4'-P-C4' energy: -122.337 flat angles P-C4'-P energy: -65.640 tors. eta vs tors. theta energy: 18.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -585.482364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.482364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.482364 (E_RNA) where: Base-Base interactions energy: -181.742 where: short stacking energy: -148.891 Base-Backbone interact. energy: 5.708 local terms energy: -409.448730 where: bonds (distance) C4'-P energy: -132.012 bonds (distance) P-C4' energy: -148.081 flat angles C4'-P-C4' energy: -104.958 flat angles P-C4'-P energy: -70.641 tors. eta vs tors. theta energy: 46.244 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: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -538.960717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.960717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.960717 (E_RNA) where: Base-Base interactions energy: -191.810 where: short stacking energy: -153.633 Base-Backbone interact. energy: -1.736 local terms energy: -345.414241 where: bonds (distance) C4'-P energy: -113.121 bonds (distance) P-C4' energy: -118.878 flat angles C4'-P-C4' energy: -90.361 flat angles P-C4'-P energy: -65.313 tors. eta vs tors. theta energy: 42.258 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: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1966.249364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.249364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.249364 (E_RNA) where: Base-Base interactions energy: -1207.593 where: short stacking energy: -613.388 Base-Backbone interact. energy: 4.334 local terms energy: -762.990506 where: bonds (distance) C4'-P energy: -161.991 bonds (distance) P-C4' energy: -175.818 flat angles C4'-P-C4' energy: -162.087 flat angles P-C4'-P energy: -103.751 tors. eta vs tors. theta energy: -159.344 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: 6 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -1749.005184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.005184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.005184 (E_RNA) where: Base-Base interactions energy: -1052.414 where: short stacking energy: -546.033 Base-Backbone interact. energy: 6.727 local terms energy: -703.317643 where: bonds (distance) C4'-P energy: -139.719 bonds (distance) P-C4' energy: -158.918 flat angles C4'-P-C4' energy: -166.761 flat angles P-C4'-P energy: -114.899 tors. eta vs tors. theta energy: -123.021 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: 1 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -1133.360287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.360287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.360287 (E_RNA) where: Base-Base interactions energy: -498.307 where: short stacking energy: -361.479 Base-Backbone interact. energy: -3.470 local terms energy: -631.583691 where: bonds (distance) C4'-P energy: -133.497 bonds (distance) P-C4' energy: -167.959 flat angles C4'-P-C4' energy: -156.370 flat angles P-C4'-P energy: -102.678 tors. eta vs tors. theta energy: -71.081 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: 202 Temperature: 1.092857 Total energy: -1021.209821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.209821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.209821 (E_RNA) where: Base-Base interactions energy: -473.506 where: short stacking energy: -324.019 Base-Backbone interact. energy: -3.948 local terms energy: -543.755596 where: bonds (distance) C4'-P energy: -136.655 bonds (distance) P-C4' energy: -153.429 flat angles C4'-P-C4' energy: -134.396 flat angles P-C4'-P energy: -84.667 tors. eta vs tors. theta energy: -34.609 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: 3 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -816.708177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.708177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.708177 (E_RNA) where: Base-Base interactions energy: -303.621 where: short stacking energy: -257.346 Base-Backbone interact. energy: 2.418 local terms energy: -515.505653 where: bonds (distance) C4'-P energy: -139.778 bonds (distance) P-C4' energy: -153.981 flat angles C4'-P-C4' energy: -132.713 flat angles P-C4'-P energy: -78.382 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -735.671575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.671575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.671575 (E_RNA) where: Base-Base interactions energy: -263.485 where: short stacking energy: -205.604 Base-Backbone interact. energy: 4.516 local terms energy: -476.702261 where: bonds (distance) C4'-P energy: -128.700 bonds (distance) P-C4' energy: -154.161 flat angles C4'-P-C4' energy: -121.394 flat angles P-C4'-P energy: -84.994 tors. eta vs tors. theta energy: 12.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -617.447981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.447981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.447981 (E_RNA) where: Base-Base interactions energy: -197.796 where: short stacking energy: -166.306 Base-Backbone interact. energy: 10.920 local terms energy: -430.571551 where: bonds (distance) C4'-P energy: -130.065 bonds (distance) P-C4' energy: -140.657 flat angles C4'-P-C4' energy: -126.620 flat angles P-C4'-P energy: -64.058 tors. eta vs tors. theta energy: 30.830 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: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -557.573181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.573181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.573181 (E_RNA) where: Base-Base interactions energy: -174.559 where: short stacking energy: -146.727 Base-Backbone interact. energy: 0.718 local terms energy: -383.731700 where: bonds (distance) C4'-P energy: -96.274 bonds (distance) P-C4' energy: -143.426 flat angles C4'-P-C4' energy: -121.257 flat angles P-C4'-P energy: -60.542 tors. eta vs tors. theta energy: 37.767 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: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1972.087682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.087682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.087682 (E_RNA) where: Base-Base interactions energy: -1230.765 where: short stacking energy: -602.721 Base-Backbone interact. energy: -1.643 local terms energy: -739.679827 where: bonds (distance) C4'-P energy: -140.440 bonds (distance) P-C4' energy: -169.887 flat angles C4'-P-C4' energy: -160.381 flat angles P-C4'-P energy: -104.905 tors. eta vs tors. theta energy: -164.066 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: 6 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -1782.851789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.851789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.851789 (E_RNA) where: Base-Base interactions energy: -1066.972 where: short stacking energy: -563.757 Base-Backbone interact. energy: 1.991 local terms energy: -717.871243 where: bonds (distance) C4'-P energy: -161.710 bonds (distance) P-C4' energy: -159.145 flat angles C4'-P-C4' energy: -163.085 flat angles P-C4'-P energy: -107.139 tors. eta vs tors. theta energy: -126.792 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: 1 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -1158.281580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.281580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.281580 (E_RNA) where: Base-Base interactions energy: -532.473 where: short stacking energy: -411.597 Base-Backbone interact. energy: -1.060 local terms energy: -624.748671 where: bonds (distance) C4'-P energy: -173.140 bonds (distance) P-C4' energy: -154.323 flat angles C4'-P-C4' energy: -146.639 flat angles P-C4'-P energy: -85.086 tors. eta vs tors. theta energy: -65.561 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: 203 Temperature: 1.092857 Total energy: -1033.614889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.614889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.614889 (E_RNA) where: Base-Base interactions energy: -476.283 where: short stacking energy: -347.711 Base-Backbone interact. energy: -3.462 local terms energy: -553.870160 where: bonds (distance) C4'-P energy: -149.088 bonds (distance) P-C4' energy: -130.023 flat angles C4'-P-C4' energy: -128.994 flat angles P-C4'-P energy: -85.716 tors. eta vs tors. theta energy: -60.049 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: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -836.509288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.509288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.509288 (E_RNA) where: Base-Base interactions energy: -349.922 where: short stacking energy: -262.572 Base-Backbone interact. energy: -0.226 local terms energy: -486.361428 where: bonds (distance) C4'-P energy: -135.769 bonds (distance) P-C4' energy: -142.238 flat angles C4'-P-C4' energy: -125.020 flat angles P-C4'-P energy: -66.129 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -857.242637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.242637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.242637 (E_RNA) where: Base-Base interactions energy: -362.378 where: short stacking energy: -290.484 Base-Backbone interact. energy: -1.615 local terms energy: -493.248953 where: bonds (distance) C4'-P energy: -132.864 bonds (distance) P-C4' energy: -129.435 flat angles C4'-P-C4' energy: -126.498 flat angles P-C4'-P energy: -85.929 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -594.355746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.355746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.355746 (E_RNA) where: Base-Base interactions energy: -220.573 where: short stacking energy: -196.248 Base-Backbone interact. energy: 4.888 local terms energy: -378.671550 where: bonds (distance) C4'-P energy: -112.783 bonds (distance) P-C4' energy: -132.808 flat angles C4'-P-C4' energy: -105.154 flat angles P-C4'-P energy: -74.022 tors. eta vs tors. theta energy: 46.096 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: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -550.169924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.169924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.169924 (E_RNA) where: Base-Base interactions energy: -169.121 where: short stacking energy: -136.863 Base-Backbone interact. energy: 1.435 local terms energy: -382.483855 where: bonds (distance) C4'-P energy: -138.715 bonds (distance) P-C4' energy: -120.783 flat angles C4'-P-C4' energy: -106.203 flat angles P-C4'-P energy: -46.802 tors. eta vs tors. theta energy: 30.019 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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2039.884640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.884640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.884640 (E_RNA) where: Base-Base interactions energy: -1266.401 where: short stacking energy: -645.594 Base-Backbone interact. energy: -1.285 local terms energy: -772.199254 where: bonds (distance) C4'-P energy: -153.558 bonds (distance) P-C4' energy: -155.535 flat angles C4'-P-C4' energy: -179.969 flat angles P-C4'-P energy: -110.538 tors. eta vs tors. theta energy: -172.599 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: 6 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -1762.919843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.919843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.919843 (E_RNA) where: Base-Base interactions energy: -1058.332 where: short stacking energy: -524.989 Base-Backbone interact. energy: -2.025 local terms energy: -702.562472 where: bonds (distance) C4'-P energy: -160.390 bonds (distance) P-C4' energy: -158.981 flat angles C4'-P-C4' energy: -177.748 flat angles P-C4'-P energy: -93.976 tors. eta vs tors. theta energy: -111.467 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: 1 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -1129.892934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.892934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.892934 (E_RNA) where: Base-Base interactions energy: -501.733 where: short stacking energy: -369.854 Base-Backbone interact. energy: -1.124 local terms energy: -627.035756 where: bonds (distance) C4'-P energy: -161.035 bonds (distance) P-C4' energy: -161.944 flat angles C4'-P-C4' energy: -157.013 flat angles P-C4'-P energy: -102.838 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -1041.041769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.041769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.041769 (E_RNA) where: Base-Base interactions energy: -498.062 where: short stacking energy: -345.211 Base-Backbone interact. energy: 7.584 local terms energy: -550.564264 where: bonds (distance) C4'-P energy: -147.405 bonds (distance) P-C4' energy: -142.539 flat angles C4'-P-C4' energy: -128.106 flat angles P-C4'-P energy: -76.287 tors. eta vs tors. theta energy: -56.227 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: 3 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -872.687114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.687114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.687114 (E_RNA) where: Base-Base interactions energy: -345.261 where: short stacking energy: -264.748 Base-Backbone interact. energy: 0.712 local terms energy: -528.138577 where: bonds (distance) C4'-P energy: -136.313 bonds (distance) P-C4' energy: -148.098 flat angles C4'-P-C4' energy: -137.405 flat angles P-C4'-P energy: -78.852 tors. eta vs tors. theta energy: -27.470 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: 8 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -853.987293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.987293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.987293 (E_RNA) where: Base-Base interactions energy: -363.897 where: short stacking energy: -294.884 Base-Backbone interact. energy: -3.982 local terms energy: -486.108428 where: bonds (distance) C4'-P energy: -114.397 bonds (distance) P-C4' energy: -146.520 flat angles C4'-P-C4' energy: -131.263 flat angles P-C4'-P energy: -74.350 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -655.614325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.614325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.614325 (E_RNA) where: Base-Base interactions energy: -236.239 where: short stacking energy: -211.913 Base-Backbone interact. energy: 3.886 local terms energy: -423.261726 where: bonds (distance) C4'-P energy: -127.987 bonds (distance) P-C4' energy: -136.163 flat angles C4'-P-C4' energy: -109.685 flat angles P-C4'-P energy: -65.767 tors. eta vs tors. theta energy: 16.341 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: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -527.428204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.428204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.428204 (E_RNA) where: Base-Base interactions energy: -154.258 where: short stacking energy: -125.233 Base-Backbone interact. energy: 2.568 local terms energy: -375.738974 where: bonds (distance) C4'-P energy: -129.701 bonds (distance) P-C4' energy: -154.294 flat angles C4'-P-C4' energy: -89.372 flat angles P-C4'-P energy: -57.696 tors. eta vs tors. theta energy: 55.324 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: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2018.498080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.498080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.498080 (E_RNA) where: Base-Base interactions energy: -1248.707 where: short stacking energy: -613.349 Base-Backbone interact. energy: -5.084 local terms energy: -764.707429 where: bonds (distance) C4'-P energy: -161.605 bonds (distance) P-C4' energy: -160.987 flat angles C4'-P-C4' energy: -168.541 flat angles P-C4'-P energy: -108.322 tors. eta vs tors. theta energy: -165.253 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: 6 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -1738.255949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.255949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.255949 (E_RNA) where: Base-Base interactions energy: -1049.000 where: short stacking energy: -534.885 Base-Backbone interact. energy: -2.188 local terms energy: -687.068190 where: bonds (distance) C4'-P energy: -136.688 bonds (distance) P-C4' energy: -180.661 flat angles C4'-P-C4' energy: -158.415 flat angles P-C4'-P energy: -99.905 tors. eta vs tors. theta energy: -111.400 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: 1 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -1130.086826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.086826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.086826 (E_RNA) where: Base-Base interactions energy: -535.030 where: short stacking energy: -382.961 Base-Backbone interact. energy: -0.054 local terms energy: -595.002441 where: bonds (distance) C4'-P energy: -149.850 bonds (distance) P-C4' energy: -161.020 flat angles C4'-P-C4' energy: -141.756 flat angles P-C4'-P energy: -84.687 tors. eta vs tors. theta energy: -57.690 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: 205 Temperature: 1.092857 Total energy: -1041.840376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.840376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.840376 (E_RNA) where: Base-Base interactions energy: -477.345 where: short stacking energy: -339.642 Base-Backbone interact. energy: -1.099 local terms energy: -563.396486 where: bonds (distance) C4'-P energy: -157.204 bonds (distance) P-C4' energy: -146.917 flat angles C4'-P-C4' energy: -128.735 flat angles P-C4'-P energy: -77.479 tors. eta vs tors. theta energy: -53.062 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: 3 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -914.924903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.924903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.924903 (E_RNA) where: Base-Base interactions energy: -387.316 where: short stacking energy: -281.386 Base-Backbone interact. energy: -4.780 local terms energy: -522.829225 where: bonds (distance) C4'-P energy: -135.113 bonds (distance) P-C4' energy: -141.110 flat angles C4'-P-C4' energy: -122.005 flat angles P-C4'-P energy: -98.401 tors. eta vs tors. theta energy: -26.201 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: 8 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -767.115260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.115260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.115260 (E_RNA) where: Base-Base interactions energy: -305.700 where: short stacking energy: -243.688 Base-Backbone interact. energy: -1.132 local terms energy: -460.283525 where: bonds (distance) C4'-P energy: -134.512 bonds (distance) P-C4' energy: -125.576 flat angles C4'-P-C4' energy: -109.487 flat angles P-C4'-P energy: -67.711 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -637.401676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.401676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.401676 (E_RNA) where: Base-Base interactions energy: -236.793 where: short stacking energy: -226.631 Base-Backbone interact. energy: -3.095 local terms energy: -397.514453 where: bonds (distance) C4'-P energy: -131.265 bonds (distance) P-C4' energy: -129.299 flat angles C4'-P-C4' energy: -107.221 flat angles P-C4'-P energy: -48.342 tors. eta vs tors. theta energy: 18.613 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: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -530.473668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.473668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.473668 (E_RNA) where: Base-Base interactions energy: -162.887 where: short stacking energy: -155.662 Base-Backbone interact. energy: 1.425 local terms energy: -369.011406 where: bonds (distance) C4'-P energy: -118.292 bonds (distance) P-C4' energy: -120.389 flat angles C4'-P-C4' energy: -112.418 flat angles P-C4'-P energy: -51.240 tors. eta vs tors. theta energy: 33.327 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: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1985.915432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.915432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.915432 (E_RNA) where: Base-Base interactions energy: -1233.939 where: short stacking energy: -619.999 Base-Backbone interact. energy: -1.997 local terms energy: -749.979431 where: bonds (distance) C4'-P energy: -158.515 bonds (distance) P-C4' energy: -170.367 flat angles C4'-P-C4' energy: -168.778 flat angles P-C4'-P energy: -89.441 tors. eta vs tors. theta energy: -162.879 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: 6 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -1775.715068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.715068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.715068 (E_RNA) where: Base-Base interactions energy: -1061.847 where: short stacking energy: -536.811 Base-Backbone interact. energy: -1.800 local terms energy: -712.068598 where: bonds (distance) C4'-P energy: -150.237 bonds (distance) P-C4' energy: -166.712 flat angles C4'-P-C4' energy: -178.911 flat angles P-C4'-P energy: -97.039 tors. eta vs tors. theta energy: -119.170 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: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -1101.994511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.994511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.994511 (E_RNA) where: Base-Base interactions energy: -519.825 where: short stacking energy: -365.270 Base-Backbone interact. energy: -1.162 local terms energy: -581.007410 where: bonds (distance) C4'-P energy: -145.347 bonds (distance) P-C4' energy: -164.303 flat angles C4'-P-C4' energy: -150.504 flat angles P-C4'-P energy: -89.850 tors. eta vs tors. theta energy: -31.003 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: 206 Temperature: 1.092857 Total energy: -1013.317390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.317390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.317390 (E_RNA) where: Base-Base interactions energy: -453.521 where: short stacking energy: -304.319 Base-Backbone interact. energy: -1.326 local terms energy: -558.469772 where: bonds (distance) C4'-P energy: -148.503 bonds (distance) P-C4' energy: -161.282 flat angles C4'-P-C4' energy: -134.242 flat angles P-C4'-P energy: -92.260 tors. eta vs tors. theta energy: -22.182 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: 3 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -872.025743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.025743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.025743 (E_RNA) where: Base-Base interactions energy: -366.015 where: short stacking energy: -283.275 Base-Backbone interact. energy: -2.158 local terms energy: -503.852246 where: bonds (distance) C4'-P energy: -156.385 bonds (distance) P-C4' energy: -118.349 flat angles C4'-P-C4' energy: -132.870 flat angles P-C4'-P energy: -70.364 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -856.096887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.096887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.096887 (E_RNA) where: Base-Base interactions energy: -349.763 where: short stacking energy: -281.343 Base-Backbone interact. energy: 0.793 local terms energy: -507.126995 where: bonds (distance) C4'-P energy: -131.257 bonds (distance) P-C4' energy: -140.399 flat angles C4'-P-C4' energy: -130.584 flat angles P-C4'-P energy: -83.283 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -635.073178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.073178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.073178 (E_RNA) where: Base-Base interactions energy: -195.131 where: short stacking energy: -157.996 Base-Backbone interact. energy: -2.278 local terms energy: -437.664607 where: bonds (distance) C4'-P energy: -137.683 bonds (distance) P-C4' energy: -149.913 flat angles C4'-P-C4' energy: -107.635 flat angles P-C4'-P energy: -74.429 tors. eta vs tors. theta energy: 31.995 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: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -588.315779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.315779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.315779 (E_RNA) where: Base-Base interactions energy: -181.899 where: short stacking energy: -150.858 Base-Backbone interact. energy: 10.242 local terms energy: -416.658551 where: bonds (distance) C4'-P energy: -148.173 bonds (distance) P-C4' energy: -111.340 flat angles C4'-P-C4' energy: -105.679 flat angles P-C4'-P energy: -71.873 tors. eta vs tors. theta energy: 20.407 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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1995.255420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.255420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.255420 (E_RNA) where: Base-Base interactions energy: -1213.947 where: short stacking energy: -614.172 Base-Backbone interact. energy: -2.172 local terms energy: -779.136102 where: bonds (distance) C4'-P energy: -170.941 bonds (distance) P-C4' energy: -179.911 flat angles C4'-P-C4' energy: -168.881 flat angles P-C4'-P energy: -111.377 tors. eta vs tors. theta energy: -148.026 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: 6 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -1802.497159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.497159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.497159 (E_RNA) where: Base-Base interactions energy: -1113.796 where: short stacking energy: -551.718 Base-Backbone interact. energy: -0.044 local terms energy: -688.657298 where: bonds (distance) C4'-P energy: -155.129 bonds (distance) P-C4' energy: -140.385 flat angles C4'-P-C4' energy: -154.425 flat angles P-C4'-P energy: -103.986 tors. eta vs tors. theta energy: -134.733 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: 1 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -1119.918860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.918860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.918860 (E_RNA) where: Base-Base interactions energy: -518.733 where: short stacking energy: -363.907 Base-Backbone interact. energy: 3.470 local terms energy: -604.655725 where: bonds (distance) C4'-P energy: -144.649 bonds (distance) P-C4' energy: -156.831 flat angles C4'-P-C4' energy: -144.237 flat angles P-C4'-P energy: -98.395 tors. eta vs tors. theta energy: -60.543 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: 207 Temperature: 1.092857 Total energy: -960.491226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.491226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.491226 (E_RNA) where: Base-Base interactions energy: -424.936 where: short stacking energy: -312.140 Base-Backbone interact. energy: 0.335 local terms energy: -535.890711 where: bonds (distance) C4'-P energy: -146.807 bonds (distance) P-C4' energy: -133.280 flat angles C4'-P-C4' energy: -139.097 flat angles P-C4'-P energy: -80.498 tors. eta vs tors. theta energy: -36.208 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: 3 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -833.712492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.712492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.712492 (E_RNA) where: Base-Base interactions energy: -309.214 where: short stacking energy: -237.784 Base-Backbone interact. energy: 0.512 local terms energy: -525.010228 where: bonds (distance) C4'-P energy: -144.475 bonds (distance) P-C4' energy: -148.719 flat angles C4'-P-C4' energy: -142.133 flat angles P-C4'-P energy: -84.385 tors. eta vs tors. theta energy: -5.297 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: 8 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -789.086804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.086804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.086804 (E_RNA) where: Base-Base interactions energy: -349.029 where: short stacking energy: -272.538 Base-Backbone interact. energy: 0.978 local terms energy: -441.036133 where: bonds (distance) C4'-P energy: -127.405 bonds (distance) P-C4' energy: -150.220 flat angles C4'-P-C4' energy: -109.918 flat angles P-C4'-P energy: -50.698 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -624.312142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.312142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.312142 (E_RNA) where: Base-Base interactions energy: -224.616 where: short stacking energy: -188.105 Base-Backbone interact. energy: -1.453 local terms energy: -398.242429 where: bonds (distance) C4'-P energy: -119.999 bonds (distance) P-C4' energy: -118.928 flat angles C4'-P-C4' energy: -99.637 flat angles P-C4'-P energy: -81.168 tors. eta vs tors. theta energy: 21.489 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: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -573.126218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.126218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.126218 (E_RNA) where: Base-Base interactions energy: -190.655 where: short stacking energy: -164.200 Base-Backbone interact. energy: 9.843 local terms energy: -392.314443 where: bonds (distance) C4'-P energy: -129.489 bonds (distance) P-C4' energy: -139.940 flat angles C4'-P-C4' energy: -113.735 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: 37.039 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: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1975.976780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.976780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.976780 (E_RNA) where: Base-Base interactions energy: -1223.663 where: short stacking energy: -626.231 Base-Backbone interact. energy: -4.044 local terms energy: -748.269487 where: bonds (distance) C4'-P energy: -153.311 bonds (distance) P-C4' energy: -174.822 flat angles C4'-P-C4' energy: -157.911 flat angles P-C4'-P energy: -101.921 tors. eta vs tors. theta energy: -160.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -1821.004537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.004537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.004537 (E_RNA) where: Base-Base interactions energy: -1117.628 where: short stacking energy: -576.501 Base-Backbone interact. energy: -0.874 local terms energy: -702.502636 where: bonds (distance) C4'-P energy: -147.932 bonds (distance) P-C4' energy: -161.230 flat angles C4'-P-C4' energy: -160.706 flat angles P-C4'-P energy: -105.490 tors. eta vs tors. theta energy: -127.145 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: 1 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -1115.212178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.212178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.212178 (E_RNA) where: Base-Base interactions energy: -501.979 where: short stacking energy: -355.528 Base-Backbone interact. energy: 2.096 local terms energy: -615.329564 where: bonds (distance) C4'-P energy: -144.812 bonds (distance) P-C4' energy: -164.702 flat angles C4'-P-C4' energy: -151.515 flat angles P-C4'-P energy: -97.252 tors. eta vs tors. theta energy: -57.048 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: 208 Temperature: 1.092857 Total energy: -989.352405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.352405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.352405 (E_RNA) where: Base-Base interactions energy: -444.398 where: short stacking energy: -325.178 Base-Backbone interact. energy: 2.355 local terms energy: -547.310228 where: bonds (distance) C4'-P energy: -144.076 bonds (distance) P-C4' energy: -137.533 flat angles C4'-P-C4' energy: -142.475 flat angles P-C4'-P energy: -85.144 tors. eta vs tors. theta energy: -38.082 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: 3 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -806.865820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.865820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.865820 (E_RNA) where: Base-Base interactions energy: -320.265 where: short stacking energy: -266.055 Base-Backbone interact. energy: 1.489 local terms energy: -488.089803 where: bonds (distance) C4'-P energy: -144.509 bonds (distance) P-C4' energy: -141.480 flat angles C4'-P-C4' energy: -124.062 flat angles P-C4'-P energy: -79.151 tors. eta vs tors. theta energy: 1.113 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: 8 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -775.913947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.913947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.913947 (E_RNA) where: Base-Base interactions energy: -302.239 where: short stacking energy: -246.912 Base-Backbone interact. energy: -0.121 local terms energy: -473.554057 where: bonds (distance) C4'-P energy: -125.915 bonds (distance) P-C4' energy: -129.494 flat angles C4'-P-C4' energy: -141.679 flat angles P-C4'-P energy: -70.691 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -594.780341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.780341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.780341 (E_RNA) where: Base-Base interactions energy: -204.796 where: short stacking energy: -170.458 Base-Backbone interact. energy: -2.975 local terms energy: -387.009469 where: bonds (distance) C4'-P energy: -135.324 bonds (distance) P-C4' energy: -119.735 flat angles C4'-P-C4' energy: -114.325 flat angles P-C4'-P energy: -56.691 tors. eta vs tors. theta energy: 39.066 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: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -537.110413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.110413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.110413 (E_RNA) where: Base-Base interactions energy: -184.989 where: short stacking energy: -166.054 Base-Backbone interact. energy: 2.065 local terms energy: -354.186315 where: bonds (distance) C4'-P energy: -110.380 bonds (distance) P-C4' energy: -134.240 flat angles C4'-P-C4' energy: -118.148 flat angles P-C4'-P energy: -40.871 tors. eta vs tors. theta energy: 49.453 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: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1941.559397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.559397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.559397 (E_RNA) where: Base-Base interactions energy: -1209.748 where: short stacking energy: -608.328 Base-Backbone interact. energy: -3.211 local terms energy: -728.600186 where: bonds (distance) C4'-P energy: -143.854 bonds (distance) P-C4' energy: -163.411 flat angles C4'-P-C4' energy: -165.942 flat angles P-C4'-P energy: -103.080 tors. eta vs tors. theta energy: -152.313 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: 6 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -1787.270580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.270580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.270580 (E_RNA) where: Base-Base interactions energy: -1079.729 where: short stacking energy: -552.006 Base-Backbone interact. energy: -0.856 local terms energy: -706.686152 where: bonds (distance) C4'-P energy: -149.682 bonds (distance) P-C4' energy: -159.169 flat angles C4'-P-C4' energy: -163.802 flat angles P-C4'-P energy: -106.854 tors. eta vs tors. theta energy: -127.180 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: 1 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -1113.060435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.060435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.060435 (E_RNA) where: Base-Base interactions energy: -510.300 where: short stacking energy: -382.377 Base-Backbone interact. energy: -1.380 local terms energy: -601.380549 where: bonds (distance) C4'-P energy: -158.444 bonds (distance) P-C4' energy: -143.715 flat angles C4'-P-C4' energy: -158.292 flat angles P-C4'-P energy: -78.416 tors. eta vs tors. theta energy: -62.514 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: 209 Temperature: 1.092857 Total energy: -972.471854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.471854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.471854 (E_RNA) where: Base-Base interactions energy: -424.664 where: short stacking energy: -303.027 Base-Backbone interact. energy: 2.447 local terms energy: -550.255264 where: bonds (distance) C4'-P energy: -147.606 bonds (distance) P-C4' energy: -144.663 flat angles C4'-P-C4' energy: -150.575 flat angles P-C4'-P energy: -82.115 tors. eta vs tors. theta energy: -25.297 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: 3 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -810.097965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.097965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.097965 (E_RNA) where: Base-Base interactions energy: -292.186 where: short stacking energy: -204.825 Base-Backbone interact. energy: -2.977 local terms energy: -514.934977 where: bonds (distance) C4'-P energy: -135.247 bonds (distance) P-C4' energy: -156.132 flat angles C4'-P-C4' energy: -137.645 flat angles P-C4'-P energy: -96.023 tors. eta vs tors. theta energy: 10.112 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: 8 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -766.412275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.412275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.412275 (E_RNA) where: Base-Base interactions energy: -295.794 where: short stacking energy: -226.169 Base-Backbone interact. energy: 0.395 local terms energy: -471.013562 where: bonds (distance) C4'-P energy: -144.345 bonds (distance) P-C4' energy: -144.355 flat angles C4'-P-C4' energy: -109.268 flat angles P-C4'-P energy: -72.483 tors. eta vs tors. theta energy: -0.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -621.007849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.007849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.007849 (E_RNA) where: Base-Base interactions energy: -182.758 where: short stacking energy: -156.682 Base-Backbone interact. energy: 2.023 local terms energy: -440.273130 where: bonds (distance) C4'-P energy: -149.919 bonds (distance) P-C4' energy: -126.432 flat angles C4'-P-C4' energy: -124.765 flat angles P-C4'-P energy: -75.497 tors. eta vs tors. theta energy: 36.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -547.095120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.095120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.095120 (E_RNA) where: Base-Base interactions energy: -135.704 where: short stacking energy: -107.538 Base-Backbone interact. energy: -1.674 local terms energy: -409.716727 where: bonds (distance) C4'-P energy: -134.079 bonds (distance) P-C4' energy: -144.980 flat angles C4'-P-C4' energy: -104.812 flat angles P-C4'-P energy: -77.067 tors. eta vs tors. theta energy: 51.222 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: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2000.817169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.817169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.817169 (E_RNA) where: Base-Base interactions energy: -1241.520 where: short stacking energy: -628.162 Base-Backbone interact. energy: -2.615 local terms energy: -756.682206 where: bonds (distance) C4'-P energy: -160.693 bonds (distance) P-C4' energy: -171.563 flat angles C4'-P-C4' energy: -179.737 flat angles P-C4'-P energy: -100.025 tors. eta vs tors. theta energy: -144.664 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: 6 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -1809.995688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.995688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.995688 (E_RNA) where: Base-Base interactions energy: -1121.077 where: short stacking energy: -571.319 Base-Backbone interact. energy: -0.521 local terms energy: -688.397884 where: bonds (distance) C4'-P energy: -144.477 bonds (distance) P-C4' energy: -165.421 flat angles C4'-P-C4' energy: -162.716 flat angles P-C4'-P energy: -100.186 tors. eta vs tors. theta energy: -115.597 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: 1 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -1120.366132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.366132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.366132 (E_RNA) where: Base-Base interactions energy: -528.969 where: short stacking energy: -366.240 Base-Backbone interact. energy: 1.929 local terms energy: -593.326183 where: bonds (distance) C4'-P energy: -153.585 bonds (distance) P-C4' energy: -156.369 flat angles C4'-P-C4' energy: -136.506 flat angles P-C4'-P energy: -98.806 tors. eta vs tors. theta energy: -48.060 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: 210 Temperature: 1.092857 Total energy: -1030.244889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.244889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.244889 (E_RNA) where: Base-Base interactions energy: -455.691 where: short stacking energy: -337.567 Base-Backbone interact. energy: 1.472 local terms energy: -576.026177 where: bonds (distance) C4'-P energy: -145.096 bonds (distance) P-C4' energy: -160.871 flat angles C4'-P-C4' energy: -143.133 flat angles P-C4'-P energy: -84.592 tors. eta vs tors. theta energy: -42.335 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: 3 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -867.592793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.592793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.592793 (E_RNA) where: Base-Base interactions energy: -327.234 where: short stacking energy: -251.171 Base-Backbone interact. energy: -1.703 local terms energy: -538.655798 where: bonds (distance) C4'-P energy: -140.905 bonds (distance) P-C4' energy: -168.857 flat angles C4'-P-C4' energy: -138.630 flat angles P-C4'-P energy: -87.607 tors. eta vs tors. theta energy: -2.656 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: 8 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -713.892605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.892605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.892605 (E_RNA) where: Base-Base interactions energy: -259.278 where: short stacking energy: -191.370 Base-Backbone interact. energy: -1.026 local terms energy: -453.588694 where: bonds (distance) C4'-P energy: -126.922 bonds (distance) P-C4' energy: -149.474 flat angles C4'-P-C4' energy: -105.914 flat angles P-C4'-P energy: -82.538 tors. eta vs tors. theta energy: 11.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -634.115441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.115441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.115441 (E_RNA) where: Base-Base interactions energy: -214.316 where: short stacking energy: -184.997 Base-Backbone interact. energy: 1.985 local terms energy: -421.784446 where: bonds (distance) C4'-P energy: -130.732 bonds (distance) P-C4' energy: -155.549 flat angles C4'-P-C4' energy: -120.318 flat angles P-C4'-P energy: -46.907 tors. eta vs tors. theta energy: 31.722 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: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -570.081875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.081875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.081875 (E_RNA) where: Base-Base interactions energy: -184.131 where: short stacking energy: -172.676 Base-Backbone interact. energy: -2.103 local terms energy: -383.847617 where: bonds (distance) C4'-P energy: -120.527 bonds (distance) P-C4' energy: -152.086 flat angles C4'-P-C4' energy: -107.312 flat angles P-C4'-P energy: -56.666 tors. eta vs tors. theta energy: 52.744 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: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1925.415047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.415047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.415047 (E_RNA) where: Base-Base interactions energy: -1169.129 where: short stacking energy: -603.865 Base-Backbone interact. energy: -2.206 local terms energy: -754.079891 where: bonds (distance) C4'-P energy: -177.982 bonds (distance) P-C4' energy: -158.308 flat angles C4'-P-C4' energy: -175.042 flat angles P-C4'-P energy: -100.061 tors. eta vs tors. theta energy: -142.687 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: 6 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -1791.445487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.445487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.445487 (E_RNA) where: Base-Base interactions energy: -1101.810 where: short stacking energy: -506.668 Base-Backbone interact. energy: 2.435 local terms energy: -692.070932 where: bonds (distance) C4'-P energy: -147.496 bonds (distance) P-C4' energy: -172.070 flat angles C4'-P-C4' energy: -155.197 flat angles P-C4'-P energy: -93.955 tors. eta vs tors. theta energy: -123.353 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: 1 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -1119.319815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.319815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.319815 (E_RNA) where: Base-Base interactions energy: -510.387 where: short stacking energy: -373.252 Base-Backbone interact. energy: -0.260 local terms energy: -608.672624 where: bonds (distance) C4'-P energy: -147.092 bonds (distance) P-C4' energy: -158.876 flat angles C4'-P-C4' energy: -134.911 flat angles P-C4'-P energy: -104.376 tors. eta vs tors. theta energy: -63.417 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: 211 Temperature: 1.092857 Total energy: -1016.608349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.608349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.608349 (E_RNA) where: Base-Base interactions energy: -442.711 where: short stacking energy: -318.527 Base-Backbone interact. energy: -2.229 local terms energy: -571.668426 where: bonds (distance) C4'-P energy: -148.112 bonds (distance) P-C4' energy: -154.708 flat angles C4'-P-C4' energy: -147.529 flat angles P-C4'-P energy: -78.809 tors. eta vs tors. theta energy: -42.511 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: 3 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -873.592591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.592591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.592591 (E_RNA) where: Base-Base interactions energy: -363.356 where: short stacking energy: -258.804 Base-Backbone interact. energy: 2.571 local terms energy: -512.807664 where: bonds (distance) C4'-P energy: -147.441 bonds (distance) P-C4' energy: -149.531 flat angles C4'-P-C4' energy: -118.235 flat angles P-C4'-P energy: -75.612 tors. eta vs tors. theta energy: -21.989 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: 8 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -748.082392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.082392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.082392 (E_RNA) where: Base-Base interactions energy: -312.661 where: short stacking energy: -219.475 Base-Backbone interact. energy: 5.857 local terms energy: -441.278049 where: bonds (distance) C4'-P energy: -123.637 bonds (distance) P-C4' energy: -129.719 flat angles C4'-P-C4' energy: -121.154 flat angles P-C4'-P energy: -66.028 tors. eta vs tors. theta energy: -0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -622.738510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.738510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.738510 (E_RNA) where: Base-Base interactions energy: -217.933 where: short stacking energy: -185.544 Base-Backbone interact. energy: 3.363 local terms energy: -408.168606 where: bonds (distance) C4'-P energy: -137.349 bonds (distance) P-C4' energy: -121.047 flat angles C4'-P-C4' energy: -108.798 flat angles P-C4'-P energy: -56.547 tors. eta vs tors. theta energy: 15.573 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: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -538.252959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.252959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.252959 (E_RNA) where: Base-Base interactions energy: -188.812 where: short stacking energy: -150.800 Base-Backbone interact. energy: 0.028 local terms energy: -349.469028 where: bonds (distance) C4'-P energy: -117.032 bonds (distance) P-C4' energy: -121.408 flat angles C4'-P-C4' energy: -100.964 flat angles P-C4'-P energy: -49.297 tors. eta vs tors. theta energy: 39.231 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: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1946.109668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.109668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.109668 (E_RNA) where: Base-Base interactions energy: -1168.895 where: short stacking energy: -630.874 Base-Backbone interact. energy: -1.257 local terms energy: -775.957969 where: bonds (distance) C4'-P energy: -169.475 bonds (distance) P-C4' energy: -173.440 flat angles C4'-P-C4' energy: -163.610 flat angles P-C4'-P energy: -105.700 tors. eta vs tors. theta energy: -163.733 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: 6 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -1834.011784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.011784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.011784 (E_RNA) where: Base-Base interactions energy: -1150.168 where: short stacking energy: -550.849 Base-Backbone interact. energy: -4.653 local terms energy: -679.191205 where: bonds (distance) C4'-P energy: -130.933 bonds (distance) P-C4' energy: -166.332 flat angles C4'-P-C4' energy: -172.531 flat angles P-C4'-P energy: -102.964 tors. eta vs tors. theta energy: -106.432 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: 1 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -1167.858247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.858247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.858247 (E_RNA) where: Base-Base interactions energy: -573.959 where: short stacking energy: -410.723 Base-Backbone interact. energy: 1.030 local terms energy: -594.929590 where: bonds (distance) C4'-P energy: -131.915 bonds (distance) P-C4' energy: -146.601 flat angles C4'-P-C4' energy: -138.585 flat angles P-C4'-P energy: -91.339 tors. eta vs tors. theta energy: -86.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -1036.490831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.490831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.490831 (E_RNA) where: Base-Base interactions energy: -452.089 where: short stacking energy: -342.659 Base-Backbone interact. energy: 2.167 local terms energy: -586.569531 where: bonds (distance) C4'-P energy: -142.777 bonds (distance) P-C4' energy: -143.397 flat angles C4'-P-C4' energy: -152.169 flat angles P-C4'-P energy: -89.087 tors. eta vs tors. theta energy: -59.140 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: 8 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -865.964520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.964520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.964520 (E_RNA) where: Base-Base interactions energy: -360.395 where: short stacking energy: -250.291 Base-Backbone interact. energy: -0.716 local terms energy: -504.854041 where: bonds (distance) C4'-P energy: -125.705 bonds (distance) P-C4' energy: -150.315 flat angles C4'-P-C4' energy: -129.541 flat angles P-C4'-P energy: -103.663 tors. eta vs tors. theta energy: 4.369 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: 3 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -807.330421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.330421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.330421 (E_RNA) where: Base-Base interactions energy: -330.285 where: short stacking energy: -227.388 Base-Backbone interact. energy: 1.929 local terms energy: -478.974264 where: bonds (distance) C4'-P energy: -127.014 bonds (distance) P-C4' energy: -161.332 flat angles C4'-P-C4' energy: -114.846 flat angles P-C4'-P energy: -93.164 tors. eta vs tors. theta energy: 17.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -625.653581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.653581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.653581 (E_RNA) where: Base-Base interactions energy: -212.052 where: short stacking energy: -176.518 Base-Backbone interact. energy: 1.836 local terms energy: -415.437275 where: bonds (distance) C4'-P energy: -119.099 bonds (distance) P-C4' energy: -150.904 flat angles C4'-P-C4' energy: -116.573 flat angles P-C4'-P energy: -62.406 tors. eta vs tors. theta energy: 33.544 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: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -529.188026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.188026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.188026 (E_RNA) where: Base-Base interactions energy: -166.910 where: short stacking energy: -143.818 Base-Backbone interact. energy: 2.823 local terms energy: -365.101081 where: bonds (distance) C4'-P energy: -100.273 bonds (distance) P-C4' energy: -128.354 flat angles C4'-P-C4' energy: -122.464 flat angles P-C4'-P energy: -46.804 tors. eta vs tors. theta energy: 32.794 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: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1914.794362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.794362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.794362 (E_RNA) where: Base-Base interactions energy: -1168.824 where: short stacking energy: -591.298 Base-Backbone interact. energy: -3.309 local terms energy: -742.661271 where: bonds (distance) C4'-P energy: -151.009 bonds (distance) P-C4' energy: -167.705 flat angles C4'-P-C4' energy: -167.563 flat angles P-C4'-P energy: -105.591 tors. eta vs tors. theta energy: -150.793 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: 6 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -1857.732171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.732171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.732171 (E_RNA) where: Base-Base interactions energy: -1173.127 where: short stacking energy: -554.274 Base-Backbone interact. energy: 3.081 local terms energy: -687.685299 where: bonds (distance) C4'-P energy: -143.421 bonds (distance) P-C4' energy: -154.706 flat angles C4'-P-C4' energy: -163.874 flat angles P-C4'-P energy: -95.096 tors. eta vs tors. theta energy: -130.588 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: 1 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -1161.174072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.174072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.174072 (E_RNA) where: Base-Base interactions energy: -556.985 where: short stacking energy: -405.824 Base-Backbone interact. energy: 2.137 local terms energy: -606.326358 where: bonds (distance) C4'-P energy: -155.781 bonds (distance) P-C4' energy: -156.459 flat angles C4'-P-C4' energy: -129.913 flat angles P-C4'-P energy: -91.765 tors. eta vs tors. theta energy: -72.408 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: 213 Temperature: 1.092857 Total energy: -1058.168334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.168334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.168334 (E_RNA) where: Base-Base interactions energy: -489.107 where: short stacking energy: -348.382 Base-Backbone interact. energy: -1.590 local terms energy: -567.471675 where: bonds (distance) C4'-P energy: -156.247 bonds (distance) P-C4' energy: -131.077 flat angles C4'-P-C4' energy: -125.259 flat angles P-C4'-P energy: -94.894 tors. eta vs tors. theta energy: -59.994 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: 8 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -878.997938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.997938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.997938 (E_RNA) where: Base-Base interactions energy: -382.219 where: short stacking energy: -290.337 Base-Backbone interact. energy: -1.762 local terms energy: -495.016002 where: bonds (distance) C4'-P energy: -143.710 bonds (distance) P-C4' energy: -137.683 flat angles C4'-P-C4' energy: -121.349 flat angles P-C4'-P energy: -75.161 tors. eta vs tors. theta energy: -17.112 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: 3 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -851.528120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.528120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.528120 (E_RNA) where: Base-Base interactions energy: -356.029 where: short stacking energy: -229.266 Base-Backbone interact. energy: -4.740 local terms energy: -490.759349 where: bonds (distance) C4'-P energy: -139.825 bonds (distance) P-C4' energy: -142.843 flat angles C4'-P-C4' energy: -135.706 flat angles P-C4'-P energy: -75.416 tors. eta vs tors. theta energy: 3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -586.135233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.135233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.135233 (E_RNA) where: Base-Base interactions energy: -181.828 where: short stacking energy: -146.248 Base-Backbone interact. energy: -2.357 local terms energy: -401.950067 where: bonds (distance) C4'-P energy: -131.632 bonds (distance) P-C4' energy: -129.818 flat angles C4'-P-C4' energy: -102.484 flat angles P-C4'-P energy: -53.559 tors. eta vs tors. theta energy: 15.544 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: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -527.109776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.109776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.109776 (E_RNA) where: Base-Base interactions energy: -164.235 where: short stacking energy: -138.848 Base-Backbone interact. energy: -2.228 local terms energy: -360.646460 where: bonds (distance) C4'-P energy: -119.774 bonds (distance) P-C4' energy: -115.258 flat angles C4'-P-C4' energy: -118.732 flat angles P-C4'-P energy: -56.779 tors. eta vs tors. theta energy: 49.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1949.826998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.826998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.826998 (E_RNA) where: Base-Base interactions energy: -1181.266 where: short stacking energy: -599.078 Base-Backbone interact. energy: -1.598 local terms energy: -766.963230 where: bonds (distance) C4'-P energy: -175.136 bonds (distance) P-C4' energy: -161.058 flat angles C4'-P-C4' energy: -164.910 flat angles P-C4'-P energy: -106.678 tors. eta vs tors. theta energy: -159.182 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: 6 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -1828.980790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.980790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.980790 (E_RNA) where: Base-Base interactions energy: -1139.440 where: short stacking energy: -540.713 Base-Backbone interact. energy: 7.027 local terms energy: -696.567818 where: bonds (distance) C4'-P energy: -151.485 bonds (distance) P-C4' energy: -153.597 flat angles C4'-P-C4' energy: -172.088 flat angles P-C4'-P energy: -92.376 tors. eta vs tors. theta energy: -127.021 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: 1 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -1154.950086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.950086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.950086 (E_RNA) where: Base-Base interactions energy: -521.521 where: short stacking energy: -381.460 Base-Backbone interact. energy: -1.542 local terms energy: -631.886492 where: bonds (distance) C4'-P energy: -162.632 bonds (distance) P-C4' energy: -157.844 flat angles C4'-P-C4' energy: -151.806 flat angles P-C4'-P energy: -91.555 tors. eta vs tors. theta energy: -68.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -1107.987286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.987286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.987286 (E_RNA) where: Base-Base interactions energy: -513.858 where: short stacking energy: -345.203 Base-Backbone interact. energy: -2.938 local terms energy: -591.191215 where: bonds (distance) C4'-P energy: -161.925 bonds (distance) P-C4' energy: -135.751 flat angles C4'-P-C4' energy: -147.454 flat angles P-C4'-P energy: -95.414 tors. eta vs tors. theta energy: -50.648 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: 8 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -904.528551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.528551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.528551 (E_RNA) where: Base-Base interactions energy: -359.833 where: short stacking energy: -290.526 Base-Backbone interact. energy: 1.222 local terms energy: -545.917443 where: bonds (distance) C4'-P energy: -139.969 bonds (distance) P-C4' energy: -151.973 flat angles C4'-P-C4' energy: -144.765 flat angles P-C4'-P energy: -85.623 tors. eta vs tors. theta energy: -23.587 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: 3 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -796.048827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.048827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.048827 (E_RNA) where: Base-Base interactions energy: -363.762 where: short stacking energy: -231.546 Base-Backbone interact. energy: 4.981 local terms energy: -437.267546 where: bonds (distance) C4'-P energy: -140.244 bonds (distance) P-C4' energy: -130.792 flat angles C4'-P-C4' energy: -116.090 flat angles P-C4'-P energy: -55.664 tors. eta vs tors. theta energy: 5.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -639.026649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.026649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.026649 (E_RNA) where: Base-Base interactions energy: -234.197 where: short stacking energy: -206.112 Base-Backbone interact. energy: -0.702 local terms energy: -404.127265 where: bonds (distance) C4'-P energy: -116.415 bonds (distance) P-C4' energy: -117.985 flat angles C4'-P-C4' energy: -116.792 flat angles P-C4'-P energy: -63.813 tors. eta vs tors. theta energy: 10.877 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: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -542.275118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.275118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.275118 (E_RNA) where: Base-Base interactions energy: -184.185 where: short stacking energy: -139.669 Base-Backbone interact. energy: -0.899 local terms energy: -357.190623 where: bonds (distance) C4'-P energy: -124.198 bonds (distance) P-C4' energy: -131.443 flat angles C4'-P-C4' energy: -112.553 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: 48.563 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: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1962.838876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.838876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.838876 (E_RNA) where: Base-Base interactions energy: -1207.784 where: short stacking energy: -626.520 Base-Backbone interact. energy: -1.873 local terms energy: -753.181192 where: bonds (distance) C4'-P energy: -156.619 bonds (distance) P-C4' energy: -142.800 flat angles C4'-P-C4' energy: -168.241 flat angles P-C4'-P energy: -117.511 tors. eta vs tors. theta energy: -168.010 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: 6 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -1850.459518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.459518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.459518 (E_RNA) where: Base-Base interactions energy: -1165.580 where: short stacking energy: -543.303 Base-Backbone interact. energy: -2.055 local terms energy: -682.823718 where: bonds (distance) C4'-P energy: -152.124 bonds (distance) P-C4' energy: -165.620 flat angles C4'-P-C4' energy: -167.679 flat angles P-C4'-P energy: -84.001 tors. eta vs tors. theta energy: -113.400 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: 1 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -1199.647111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.647111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.647111 (E_RNA) where: Base-Base interactions energy: -585.973 where: short stacking energy: -416.681 Base-Backbone interact. energy: -0.432 local terms energy: -613.242605 where: bonds (distance) C4'-P energy: -141.712 bonds (distance) P-C4' energy: -161.935 flat angles C4'-P-C4' energy: -139.597 flat angles P-C4'-P energy: -101.149 tors. eta vs tors. theta energy: -68.850 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: 215 Temperature: 1.092857 Total energy: -1064.725422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.725422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.725422 (E_RNA) where: Base-Base interactions energy: -521.847 where: short stacking energy: -338.686 Base-Backbone interact. energy: -1.373 local terms energy: -541.504951 where: bonds (distance) C4'-P energy: -131.326 bonds (distance) P-C4' energy: -133.646 flat angles C4'-P-C4' energy: -158.342 flat angles P-C4'-P energy: -76.959 tors. eta vs tors. theta energy: -41.231 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: 8 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -949.033011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.033011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.033011 (E_RNA) where: Base-Base interactions energy: -421.015 where: short stacking energy: -310.859 Base-Backbone interact. energy: 0.570 local terms energy: -528.587957 where: bonds (distance) C4'-P energy: -156.358 bonds (distance) P-C4' energy: -140.735 flat angles C4'-P-C4' energy: -111.580 flat angles P-C4'-P energy: -80.046 tors. eta vs tors. theta energy: -39.870 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: 3 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -803.349303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.349303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.349303 (E_RNA) where: Base-Base interactions energy: -321.713 where: short stacking energy: -234.607 Base-Backbone interact. energy: -1.295 local terms energy: -480.341097 where: bonds (distance) C4'-P energy: -141.253 bonds (distance) P-C4' energy: -160.491 flat angles C4'-P-C4' energy: -121.832 flat angles P-C4'-P energy: -58.981 tors. eta vs tors. theta energy: 2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -615.883463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.883463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.883463 (E_RNA) where: Base-Base interactions energy: -194.163 where: short stacking energy: -171.829 Base-Backbone interact. energy: 1.754 local terms energy: -423.474086 where: bonds (distance) C4'-P energy: -127.547 bonds (distance) P-C4' energy: -124.454 flat angles C4'-P-C4' energy: -114.901 flat angles P-C4'-P energy: -66.777 tors. eta vs tors. theta energy: 10.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -578.078752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.078752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.078752 (E_RNA) where: Base-Base interactions energy: -178.766 where: short stacking energy: -155.948 Base-Backbone interact. energy: 6.857 local terms energy: -406.169440 where: bonds (distance) C4'-P energy: -121.337 bonds (distance) P-C4' energy: -140.845 flat angles C4'-P-C4' energy: -97.248 flat angles P-C4'-P energy: -73.112 tors. eta vs tors. theta energy: 26.374 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: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1976.609909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.609909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.609909 (E_RNA) where: Base-Base interactions energy: -1218.627 where: short stacking energy: -623.003 Base-Backbone interact. energy: 0.791 local terms energy: -758.773583 where: bonds (distance) C4'-P energy: -149.186 bonds (distance) P-C4' energy: -162.151 flat angles C4'-P-C4' energy: -174.293 flat angles P-C4'-P energy: -111.689 tors. eta vs tors. theta energy: -161.455 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: 6 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -1864.707320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.707320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.707320 (E_RNA) where: Base-Base interactions energy: -1173.493 where: short stacking energy: -560.528 Base-Backbone interact. energy: 0.459 local terms energy: -691.673874 where: bonds (distance) C4'-P energy: -155.389 bonds (distance) P-C4' energy: -154.753 flat angles C4'-P-C4' energy: -157.290 flat angles P-C4'-P energy: -92.944 tors. eta vs tors. theta energy: -131.297 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: 1 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -1145.370404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.370404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.370404 (E_RNA) where: Base-Base interactions energy: -541.419 where: short stacking energy: -366.039 Base-Backbone interact. energy: 0.673 local terms energy: -604.624683 where: bonds (distance) C4'-P energy: -144.265 bonds (distance) P-C4' energy: -160.182 flat angles C4'-P-C4' energy: -156.548 flat angles P-C4'-P energy: -85.089 tors. eta vs tors. theta energy: -58.540 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: 216 Temperature: 1.092857 Total energy: -1093.450194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.450194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.450194 (E_RNA) where: Base-Base interactions energy: -553.582 where: short stacking energy: -367.333 Base-Backbone interact. energy: 1.373 local terms energy: -541.241917 where: bonds (distance) C4'-P energy: -135.127 bonds (distance) P-C4' energy: -147.044 flat angles C4'-P-C4' energy: -147.105 flat angles P-C4'-P energy: -63.836 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -887.704294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.704294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.704294 (E_RNA) where: Base-Base interactions energy: -379.453 where: short stacking energy: -284.051 Base-Backbone interact. energy: -1.295 local terms energy: -506.956588 where: bonds (distance) C4'-P energy: -145.300 bonds (distance) P-C4' energy: -131.631 flat angles C4'-P-C4' energy: -136.347 flat angles P-C4'-P energy: -67.149 tors. eta vs tors. theta energy: -26.530 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: 3 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -801.852725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.852725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.852725 (E_RNA) where: Base-Base interactions energy: -343.999 where: short stacking energy: -232.378 Base-Backbone interact. energy: 1.666 local terms energy: -459.520243 where: bonds (distance) C4'-P energy: -131.802 bonds (distance) P-C4' energy: -150.170 flat angles C4'-P-C4' energy: -105.158 flat angles P-C4'-P energy: -64.309 tors. eta vs tors. theta energy: -8.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -612.822447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.822447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.822447 (E_RNA) where: Base-Base interactions energy: -216.868 where: short stacking energy: -184.678 Base-Backbone interact. energy: 4.439 local terms energy: -400.393375 where: bonds (distance) C4'-P energy: -140.726 bonds (distance) P-C4' energy: -140.010 flat angles C4'-P-C4' energy: -90.379 flat angles P-C4'-P energy: -56.827 tors. eta vs tors. theta energy: 27.549 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: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -528.039026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.039026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.039026 (E_RNA) where: Base-Base interactions energy: -173.649 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.266 local terms energy: -354.124319 where: bonds (distance) C4'-P energy: -114.822 bonds (distance) P-C4' energy: -132.528 flat angles C4'-P-C4' energy: -83.219 flat angles P-C4'-P energy: -59.233 tors. eta vs tors. theta energy: 35.678 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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1965.102947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.102947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.102947 (E_RNA) where: Base-Base interactions energy: -1195.145 where: short stacking energy: -619.718 Base-Backbone interact. energy: -3.942 local terms energy: -766.015378 where: bonds (distance) C4'-P energy: -150.657 bonds (distance) P-C4' energy: -170.934 flat angles C4'-P-C4' energy: -184.817 flat angles P-C4'-P energy: -90.094 tors. eta vs tors. theta energy: -169.513 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: 6 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -1811.532877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.532877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.532877 (E_RNA) where: Base-Base interactions energy: -1134.010 where: short stacking energy: -546.469 Base-Backbone interact. energy: 1.286 local terms energy: -678.808880 where: bonds (distance) C4'-P energy: -155.318 bonds (distance) P-C4' energy: -146.017 flat angles C4'-P-C4' energy: -150.132 flat angles P-C4'-P energy: -95.066 tors. eta vs tors. theta energy: -132.276 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: 1 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -1156.246486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.246486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.246486 (E_RNA) where: Base-Base interactions energy: -548.629 where: short stacking energy: -414.106 Base-Backbone interact. energy: -1.852 local terms energy: -605.765687 where: bonds (distance) C4'-P energy: -147.084 bonds (distance) P-C4' energy: -144.593 flat angles C4'-P-C4' energy: -157.842 flat angles P-C4'-P energy: -84.332 tors. eta vs tors. theta energy: -71.914 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: 217 Temperature: 1.092857 Total energy: -1089.003696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.003696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.003696 (E_RNA) where: Base-Base interactions energy: -533.926 where: short stacking energy: -366.904 Base-Backbone interact. energy: -3.057 local terms energy: -552.020563 where: bonds (distance) C4'-P energy: -153.325 bonds (distance) P-C4' energy: -131.987 flat angles C4'-P-C4' energy: -123.841 flat angles P-C4'-P energy: -85.821 tors. eta vs tors. theta energy: -57.047 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: 8 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -919.523422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.523422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.523422 (E_RNA) where: Base-Base interactions energy: -416.724 where: short stacking energy: -285.590 Base-Backbone interact. energy: 2.203 local terms energy: -505.002592 where: bonds (distance) C4'-P energy: -144.007 bonds (distance) P-C4' energy: -141.703 flat angles C4'-P-C4' energy: -120.490 flat angles P-C4'-P energy: -86.322 tors. eta vs tors. theta energy: -12.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -715.981283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.981283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.981283 (E_RNA) where: Base-Base interactions energy: -241.975 where: short stacking energy: -196.872 Base-Backbone interact. energy: 1.650 local terms energy: -475.655972 where: bonds (distance) C4'-P energy: -136.877 bonds (distance) P-C4' energy: -139.330 flat angles C4'-P-C4' energy: -138.537 flat angles P-C4'-P energy: -70.140 tors. eta vs tors. theta energy: 9.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -724.758381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.758381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.758381 (E_RNA) where: Base-Base interactions energy: -291.247 where: short stacking energy: -214.581 Base-Backbone interact. energy: -0.479 local terms energy: -433.032368 where: bonds (distance) C4'-P energy: -132.708 bonds (distance) P-C4' energy: -148.765 flat angles C4'-P-C4' energy: -105.326 flat angles P-C4'-P energy: -61.873 tors. eta vs tors. theta energy: 15.641 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: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -557.316911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.316911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.316911 (E_RNA) where: Base-Base interactions energy: -184.500 where: short stacking energy: -166.835 Base-Backbone interact. energy: -2.462 local terms energy: -370.355312 where: bonds (distance) C4'-P energy: -118.786 bonds (distance) P-C4' energy: -123.013 flat angles C4'-P-C4' energy: -110.977 flat angles P-C4'-P energy: -60.231 tors. eta vs tors. theta energy: 42.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2005.673271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.673271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.673271 (E_RNA) where: Base-Base interactions energy: -1232.753 where: short stacking energy: -647.945 Base-Backbone interact. energy: -2.219 local terms energy: -770.701283 where: bonds (distance) C4'-P energy: -155.759 bonds (distance) P-C4' energy: -156.212 flat angles C4'-P-C4' energy: -175.202 flat angles P-C4'-P energy: -118.008 tors. eta vs tors. theta energy: -165.520 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: 6 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -1805.588069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.588069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.588069 (E_RNA) where: Base-Base interactions energy: -1132.822 where: short stacking energy: -523.988 Base-Backbone interact. energy: -4.203 local terms energy: -668.562463 where: bonds (distance) C4'-P energy: -154.166 bonds (distance) P-C4' energy: -147.540 flat angles C4'-P-C4' energy: -167.320 flat angles P-C4'-P energy: -81.367 tors. eta vs tors. theta energy: -118.170 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: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -1166.330842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.330842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.330842 (E_RNA) where: Base-Base interactions energy: -568.187 where: short stacking energy: -407.328 Base-Backbone interact. energy: -2.703 local terms energy: -595.441636 where: bonds (distance) C4'-P energy: -151.767 bonds (distance) P-C4' energy: -150.517 flat angles C4'-P-C4' energy: -123.171 flat angles P-C4'-P energy: -98.141 tors. eta vs tors. theta energy: -71.846 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: 218 Temperature: 1.092857 Total energy: -1080.711314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.711314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.711314 (E_RNA) where: Base-Base interactions energy: -529.717 where: short stacking energy: -340.775 Base-Backbone interact. energy: -1.905 local terms energy: -549.089505 where: bonds (distance) C4'-P energy: -145.528 bonds (distance) P-C4' energy: -140.301 flat angles C4'-P-C4' energy: -132.013 flat angles P-C4'-P energy: -79.528 tors. eta vs tors. theta energy: -51.719 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: 8 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -961.565757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.565757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.565757 (E_RNA) where: Base-Base interactions energy: -439.595 where: short stacking energy: -313.715 Base-Backbone interact. energy: 3.745 local terms energy: -525.716599 where: bonds (distance) C4'-P energy: -134.559 bonds (distance) P-C4' energy: -144.451 flat angles C4'-P-C4' energy: -133.491 flat angles P-C4'-P energy: -86.548 tors. eta vs tors. theta energy: -26.668 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: 5 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -743.519033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.519033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.519033 (E_RNA) where: Base-Base interactions energy: -276.767 where: short stacking energy: -239.766 Base-Backbone interact. energy: 5.753 local terms energy: -472.504804 where: bonds (distance) C4'-P energy: -135.030 bonds (distance) P-C4' energy: -135.756 flat angles C4'-P-C4' energy: -121.009 flat angles P-C4'-P energy: -74.774 tors. eta vs tors. theta energy: -5.935 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: 3 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -676.944909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.944909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.944909 (E_RNA) where: Base-Base interactions energy: -246.533 where: short stacking energy: -189.087 Base-Backbone interact. energy: -2.456 local terms energy: -427.955522 where: bonds (distance) C4'-P energy: -135.562 bonds (distance) P-C4' energy: -142.012 flat angles C4'-P-C4' energy: -116.302 flat angles P-C4'-P energy: -45.959 tors. eta vs tors. theta energy: 11.879 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: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -603.295785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.295785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.295785 (E_RNA) where: Base-Base interactions energy: -188.023 where: short stacking energy: -156.129 Base-Backbone interact. energy: 4.025 local terms energy: -419.297479 where: bonds (distance) C4'-P energy: -123.957 bonds (distance) P-C4' energy: -145.498 flat angles C4'-P-C4' energy: -123.438 flat angles P-C4'-P energy: -59.538 tors. eta vs tors. theta energy: 33.134 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: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1970.928492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.928492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.928492 (E_RNA) where: Base-Base interactions energy: -1212.838 where: short stacking energy: -620.205 Base-Backbone interact. energy: -1.519 local terms energy: -756.572234 where: bonds (distance) C4'-P energy: -157.180 bonds (distance) P-C4' energy: -164.304 flat angles C4'-P-C4' energy: -173.907 flat angles P-C4'-P energy: -94.429 tors. eta vs tors. theta energy: -166.753 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: 6 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -1847.347581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.347581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.347581 (E_RNA) where: Base-Base interactions energy: -1154.880 where: short stacking energy: -547.611 Base-Backbone interact. energy: -0.262 local terms energy: -692.205641 where: bonds (distance) C4'-P energy: -151.584 bonds (distance) P-C4' energy: -149.830 flat angles C4'-P-C4' energy: -162.265 flat angles P-C4'-P energy: -94.012 tors. eta vs tors. theta energy: -134.514 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: 1 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -1136.842916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.842916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.842916 (E_RNA) where: Base-Base interactions energy: -535.943 where: short stacking energy: -377.278 Base-Backbone interact. energy: -3.117 local terms energy: -597.783292 where: bonds (distance) C4'-P energy: -155.859 bonds (distance) P-C4' energy: -150.412 flat angles C4'-P-C4' energy: -127.569 flat angles P-C4'-P energy: -99.544 tors. eta vs tors. theta energy: -64.399 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: 219 Temperature: 1.092857 Total energy: -1098.453643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.453643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.453643 (E_RNA) where: Base-Base interactions energy: -548.761 where: short stacking energy: -368.397 Base-Backbone interact. energy: 1.554 local terms energy: -551.246270 where: bonds (distance) C4'-P energy: -107.015 bonds (distance) P-C4' energy: -167.169 flat angles C4'-P-C4' energy: -143.947 flat angles P-C4'-P energy: -75.769 tors. eta vs tors. theta energy: -57.347 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: 8 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -989.756240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.756240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.756240 (E_RNA) where: Base-Base interactions energy: -441.767 where: short stacking energy: -313.715 Base-Backbone interact. energy: -2.375 local terms energy: -545.613397 where: bonds (distance) C4'-P energy: -159.814 bonds (distance) P-C4' energy: -164.326 flat angles C4'-P-C4' energy: -126.673 flat angles P-C4'-P energy: -70.675 tors. eta vs tors. theta energy: -24.125 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: 3 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -699.297057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.297057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.297057 (E_RNA) where: Base-Base interactions energy: -266.026 where: short stacking energy: -196.300 Base-Backbone interact. energy: 4.857 local terms energy: -438.128547 where: bonds (distance) C4'-P energy: -130.587 bonds (distance) P-C4' energy: -153.378 flat angles C4'-P-C4' energy: -98.747 flat angles P-C4'-P energy: -73.522 tors. eta vs tors. theta energy: 18.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -647.424007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.424007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.424007 (E_RNA) where: Base-Base interactions energy: -229.875 where: short stacking energy: -208.181 Base-Backbone interact. energy: -1.732 local terms energy: -415.816630 where: bonds (distance) C4'-P energy: -133.124 bonds (distance) P-C4' energy: -137.933 flat angles C4'-P-C4' energy: -100.618 flat angles P-C4'-P energy: -62.400 tors. eta vs tors. theta energy: 18.259 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: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -529.752292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.752292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.752292 (E_RNA) where: Base-Base interactions energy: -161.998 where: short stacking energy: -142.135 Base-Backbone interact. energy: 12.821 local terms energy: -380.575754 where: bonds (distance) C4'-P energy: -112.794 bonds (distance) P-C4' energy: -139.254 flat angles C4'-P-C4' energy: -102.889 flat angles P-C4'-P energy: -69.410 tors. eta vs tors. theta energy: 43.770 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: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1992.282838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.282838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.282838 (E_RNA) where: Base-Base interactions energy: -1238.927 where: short stacking energy: -648.899 Base-Backbone interact. energy: -3.643 local terms energy: -749.713509 where: bonds (distance) C4'-P energy: -145.021 bonds (distance) P-C4' energy: -153.653 flat angles C4'-P-C4' energy: -176.143 flat angles P-C4'-P energy: -104.022 tors. eta vs tors. theta energy: -170.875 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: 6 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -1865.037456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.037456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.037456 (E_RNA) where: Base-Base interactions energy: -1171.327 where: short stacking energy: -557.339 Base-Backbone interact. energy: -3.027 local terms energy: -690.683992 where: bonds (distance) C4'-P energy: -143.958 bonds (distance) P-C4' energy: -155.957 flat angles C4'-P-C4' energy: -153.627 flat angles P-C4'-P energy: -97.445 tors. eta vs tors. theta energy: -139.697 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: 1 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -1165.909048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.909048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.909048 (E_RNA) where: Base-Base interactions energy: -569.791 where: short stacking energy: -396.338 Base-Backbone interact. energy: -1.932 local terms energy: -594.185438 where: bonds (distance) C4'-P energy: -147.851 bonds (distance) P-C4' energy: -147.532 flat angles C4'-P-C4' energy: -146.551 flat angles P-C4'-P energy: -86.522 tors. eta vs tors. theta energy: -65.729 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: 220 Temperature: 1.092857 Total energy: -1093.212842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.212842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.212842 (E_RNA) where: Base-Base interactions energy: -518.961 where: short stacking energy: -345.175 Base-Backbone interact. energy: -1.148 local terms energy: -573.103378 where: bonds (distance) C4'-P energy: -125.741 bonds (distance) P-C4' energy: -166.584 flat angles C4'-P-C4' energy: -140.166 flat angles P-C4'-P energy: -91.002 tors. eta vs tors. theta energy: -49.611 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: 8 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -952.567500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.567500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.567500 (E_RNA) where: Base-Base interactions energy: -403.488 where: short stacking energy: -326.697 Base-Backbone interact. energy: 6.817 local terms energy: -555.896436 where: bonds (distance) C4'-P energy: -148.890 bonds (distance) P-C4' energy: -139.369 flat angles C4'-P-C4' energy: -150.283 flat angles P-C4'-P energy: -78.941 tors. eta vs tors. theta energy: -38.413 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: 3 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -726.739724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.739724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.739724 (E_RNA) where: Base-Base interactions energy: -296.035 where: short stacking energy: -242.115 Base-Backbone interact. energy: 6.614 local terms energy: -437.318708 where: bonds (distance) C4'-P energy: -145.957 bonds (distance) P-C4' energy: -135.003 flat angles C4'-P-C4' energy: -103.253 flat angles P-C4'-P energy: -57.746 tors. eta vs tors. theta energy: 4.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -637.689867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.689867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.689867 (E_RNA) where: Base-Base interactions energy: -235.062 where: short stacking energy: -193.546 Base-Backbone interact. energy: 0.193 local terms energy: -402.820825 where: bonds (distance) C4'-P energy: -123.618 bonds (distance) P-C4' energy: -143.154 flat angles C4'-P-C4' energy: -105.684 flat angles P-C4'-P energy: -56.843 tors. eta vs tors. theta energy: 26.479 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: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -565.328764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.328764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.328764 (E_RNA) where: Base-Base interactions energy: -198.709 where: short stacking energy: -172.866 Base-Backbone interact. energy: 0.812 local terms energy: -367.431344 where: bonds (distance) C4'-P energy: -114.320 bonds (distance) P-C4' energy: -122.912 flat angles C4'-P-C4' energy: -100.999 flat angles P-C4'-P energy: -49.013 tors. eta vs tors. theta energy: 19.813 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: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1967.566465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.566465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.566465 (E_RNA) where: Base-Base interactions energy: -1219.823 where: short stacking energy: -641.877 Base-Backbone interact. energy: -2.288 local terms energy: -745.454944 where: bonds (distance) C4'-P energy: -150.738 bonds (distance) P-C4' energy: -159.261 flat angles C4'-P-C4' energy: -170.196 flat angles P-C4'-P energy: -104.555 tors. eta vs tors. theta energy: -160.705 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: 6 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -1839.270425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.270425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.270425 (E_RNA) where: Base-Base interactions energy: -1135.828 where: short stacking energy: -553.038 Base-Backbone interact. energy: -2.663 local terms energy: -700.778595 where: bonds (distance) C4'-P energy: -155.509 bonds (distance) P-C4' energy: -162.318 flat angles C4'-P-C4' energy: -158.062 flat angles P-C4'-P energy: -97.942 tors. eta vs tors. theta energy: -126.947 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: 1 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -1208.369148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.369148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.369148 (E_RNA) where: Base-Base interactions energy: -580.441 where: short stacking energy: -404.784 Base-Backbone interact. energy: -1.116 local terms energy: -626.812366 where: bonds (distance) C4'-P energy: -159.354 bonds (distance) P-C4' energy: -145.039 flat angles C4'-P-C4' energy: -145.545 flat angles P-C4'-P energy: -92.700 tors. eta vs tors. theta energy: -84.174 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: 221 Temperature: 1.092857 Total energy: -1054.838058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.838058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.838058 (E_RNA) where: Base-Base interactions energy: -486.090 where: short stacking energy: -343.333 Base-Backbone interact. energy: -0.881 local terms energy: -567.867057 where: bonds (distance) C4'-P energy: -143.924 bonds (distance) P-C4' energy: -144.329 flat angles C4'-P-C4' energy: -164.712 flat angles P-C4'-P energy: -83.194 tors. eta vs tors. theta energy: -31.709 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: 8 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -959.843004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.843004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.843004 (E_RNA) where: Base-Base interactions energy: -454.466 where: short stacking energy: -321.624 Base-Backbone interact. energy: -0.422 local terms energy: -504.955661 where: bonds (distance) C4'-P energy: -136.719 bonds (distance) P-C4' energy: -128.938 flat angles C4'-P-C4' energy: -145.789 flat angles P-C4'-P energy: -71.735 tors. eta vs tors. theta energy: -21.775 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: 5 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -736.716865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.716865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.716865 (E_RNA) where: Base-Base interactions energy: -256.995 where: short stacking energy: -215.882 Base-Backbone interact. energy: -0.870 local terms energy: -478.852204 where: bonds (distance) C4'-P energy: -138.653 bonds (distance) P-C4' energy: -145.387 flat angles C4'-P-C4' energy: -121.629 flat angles P-C4'-P energy: -83.154 tors. eta vs tors. theta energy: 9.971 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: 3 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -673.417792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.417792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.417792 (E_RNA) where: Base-Base interactions energy: -261.385 where: short stacking energy: -200.773 Base-Backbone interact. energy: 8.936 local terms energy: -420.968764 where: bonds (distance) C4'-P energy: -129.848 bonds (distance) P-C4' energy: -131.345 flat angles C4'-P-C4' energy: -108.696 flat angles P-C4'-P energy: -66.497 tors. eta vs tors. theta energy: 15.417 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: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -611.992241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.992241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.992241 (E_RNA) where: Base-Base interactions energy: -204.824 where: short stacking energy: -179.773 Base-Backbone interact. energy: -2.453 local terms energy: -404.715366 where: bonds (distance) C4'-P energy: -104.139 bonds (distance) P-C4' energy: -144.369 flat angles C4'-P-C4' energy: -96.877 flat angles P-C4'-P energy: -73.176 tors. eta vs tors. theta energy: 13.847 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: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2004.444653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.444653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.444653 (E_RNA) where: Base-Base interactions energy: -1246.894 where: short stacking energy: -662.625 Base-Backbone interact. energy: -4.055 local terms energy: -753.495533 where: bonds (distance) C4'-P energy: -142.494 bonds (distance) P-C4' energy: -164.933 flat angles C4'-P-C4' energy: -172.259 flat angles P-C4'-P energy: -115.620 tors. eta vs tors. theta energy: -158.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -1849.608963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.608963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.608963 (E_RNA) where: Base-Base interactions energy: -1155.837 where: short stacking energy: -558.394 Base-Backbone interact. energy: 1.102 local terms energy: -694.873975 where: bonds (distance) C4'-P energy: -156.442 bonds (distance) P-C4' energy: -150.580 flat angles C4'-P-C4' energy: -158.134 flat angles P-C4'-P energy: -103.308 tors. eta vs tors. theta energy: -126.410 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: 1 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -1194.985040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.985040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.985040 (E_RNA) where: Base-Base interactions energy: -576.490 where: short stacking energy: -412.463 Base-Backbone interact. energy: -3.016 local terms energy: -615.479395 where: bonds (distance) C4'-P energy: -150.788 bonds (distance) P-C4' energy: -149.305 flat angles C4'-P-C4' energy: -160.479 flat angles P-C4'-P energy: -77.400 tors. eta vs tors. theta energy: -77.507 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: 222 Temperature: 1.092857 Total energy: -1039.430045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.430045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.430045 (E_RNA) where: Base-Base interactions energy: -475.057 where: short stacking energy: -310.135 Base-Backbone interact. energy: -0.459 local terms energy: -563.914048 where: bonds (distance) C4'-P energy: -144.243 bonds (distance) P-C4' energy: -155.756 flat angles C4'-P-C4' energy: -137.534 flat angles P-C4'-P energy: -93.396 tors. eta vs tors. theta energy: -32.985 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: 8 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -906.165061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.165061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.165061 (E_RNA) where: Base-Base interactions energy: -367.704 where: short stacking energy: -259.357 Base-Backbone interact. energy: -2.612 local terms energy: -535.849154 where: bonds (distance) C4'-P energy: -124.050 bonds (distance) P-C4' energy: -171.937 flat angles C4'-P-C4' energy: -139.097 flat angles P-C4'-P energy: -79.201 tors. eta vs tors. theta energy: -21.564 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: 5 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -710.411149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.411149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.411149 (E_RNA) where: Base-Base interactions energy: -269.783 where: short stacking energy: -209.573 Base-Backbone interact. energy: 1.394 local terms energy: -442.022144 where: bonds (distance) C4'-P energy: -135.676 bonds (distance) P-C4' energy: -145.550 flat angles C4'-P-C4' energy: -100.417 flat angles P-C4'-P energy: -72.057 tors. eta vs tors. theta energy: 11.679 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: 3 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -658.626120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.626120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.626120 (E_RNA) where: Base-Base interactions energy: -217.184 where: short stacking energy: -174.040 Base-Backbone interact. energy: 4.947 local terms energy: -446.389568 where: bonds (distance) C4'-P energy: -149.159 bonds (distance) P-C4' energy: -136.715 flat angles C4'-P-C4' energy: -129.468 flat angles P-C4'-P energy: -63.288 tors. eta vs tors. theta energy: 32.240 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: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -573.535244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.535244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.535244 (E_RNA) where: Base-Base interactions energy: -167.603 where: short stacking energy: -161.626 Base-Backbone interact. energy: 3.590 local terms energy: -409.522151 where: bonds (distance) C4'-P energy: -130.325 bonds (distance) P-C4' energy: -143.897 flat angles C4'-P-C4' energy: -129.679 flat angles P-C4'-P energy: -42.476 tors. eta vs tors. theta energy: 36.854 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: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1951.882805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.882805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.882805 (E_RNA) where: Base-Base interactions energy: -1174.753 where: short stacking energy: -617.401 Base-Backbone interact. energy: -2.538 local terms energy: -774.591680 where: bonds (distance) C4'-P energy: -152.286 bonds (distance) P-C4' energy: -164.448 flat angles C4'-P-C4' energy: -184.318 flat angles P-C4'-P energy: -117.900 tors. eta vs tors. theta energy: -155.639 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: 6 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -1834.473465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.473465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.473465 (E_RNA) where: Base-Base interactions energy: -1138.839 where: short stacking energy: -556.391 Base-Backbone interact. energy: -3.657 local terms energy: -691.977410 where: bonds (distance) C4'-P energy: -156.217 bonds (distance) P-C4' energy: -144.744 flat angles C4'-P-C4' energy: -158.787 flat angles P-C4'-P energy: -100.741 tors. eta vs tors. theta energy: -131.488 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: 1 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -1156.230583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.230583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.230583 (E_RNA) where: Base-Base interactions energy: -530.147 where: short stacking energy: -415.379 Base-Backbone interact. energy: -2.444 local terms energy: -623.639489 where: bonds (distance) C4'-P energy: -145.068 bonds (distance) P-C4' energy: -158.672 flat angles C4'-P-C4' energy: -164.675 flat angles P-C4'-P energy: -99.005 tors. eta vs tors. theta energy: -56.220 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: 223 Temperature: 1.092857 Total energy: -1145.205575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.205575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.205575 (E_RNA) where: Base-Base interactions energy: -554.307 where: short stacking energy: -378.238 Base-Backbone interact. energy: 1.508 local terms energy: -592.406018 where: bonds (distance) C4'-P energy: -135.470 bonds (distance) P-C4' energy: -160.837 flat angles C4'-P-C4' energy: -137.646 flat angles P-C4'-P energy: -85.946 tors. eta vs tors. theta energy: -72.506 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: 8 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -938.842854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.842854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.842854 (E_RNA) where: Base-Base interactions energy: -412.614 where: short stacking energy: -260.158 Base-Backbone interact. energy: 0.371 local terms energy: -526.599605 where: bonds (distance) C4'-P energy: -141.560 bonds (distance) P-C4' energy: -148.223 flat angles C4'-P-C4' energy: -117.977 flat angles P-C4'-P energy: -85.186 tors. eta vs tors. theta energy: -33.653 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: 5 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -672.951634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.951634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.951634 (E_RNA) where: Base-Base interactions energy: -230.841 where: short stacking energy: -199.284 Base-Backbone interact. energy: -2.653 local terms energy: -439.457456 where: bonds (distance) C4'-P energy: -137.530 bonds (distance) P-C4' energy: -126.930 flat angles C4'-P-C4' energy: -114.361 flat angles P-C4'-P energy: -79.394 tors. eta vs tors. theta energy: 18.757 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: 3 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -637.783324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.783324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.783324 (E_RNA) where: Base-Base interactions energy: -219.611 where: short stacking energy: -170.506 Base-Backbone interact. energy: 2.022 local terms energy: -420.194909 where: bonds (distance) C4'-P energy: -139.115 bonds (distance) P-C4' energy: -155.627 flat angles C4'-P-C4' energy: -103.033 flat angles P-C4'-P energy: -55.841 tors. eta vs tors. theta energy: 33.421 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: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -563.679382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.679382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.679382 (E_RNA) where: Base-Base interactions energy: -175.740 where: short stacking energy: -154.916 Base-Backbone interact. energy: 3.101 local terms energy: -391.040860 where: bonds (distance) C4'-P energy: -119.045 bonds (distance) P-C4' energy: -130.435 flat angles C4'-P-C4' energy: -102.563 flat angles P-C4'-P energy: -56.524 tors. eta vs tors. theta energy: 17.526 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: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1925.948708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.948708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.948708 (E_RNA) where: Base-Base interactions energy: -1188.006 where: short stacking energy: -619.015 Base-Backbone interact. energy: -0.154 local terms energy: -737.788883 where: bonds (distance) C4'-P energy: -149.701 bonds (distance) P-C4' energy: -156.390 flat angles C4'-P-C4' energy: -169.585 flat angles P-C4'-P energy: -109.200 tors. eta vs tors. theta energy: -152.913 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: 6 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -1850.079169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.079169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.079169 (E_RNA) where: Base-Base interactions energy: -1144.403 where: short stacking energy: -545.189 Base-Backbone interact. energy: -0.204 local terms energy: -705.472704 where: bonds (distance) C4'-P energy: -157.437 bonds (distance) P-C4' energy: -147.912 flat angles C4'-P-C4' energy: -148.750 flat angles P-C4'-P energy: -108.339 tors. eta vs tors. theta energy: -143.034 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: 1 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -1160.319225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.319225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.319225 (E_RNA) where: Base-Base interactions energy: -528.304 where: short stacking energy: -401.244 Base-Backbone interact. energy: -1.226 local terms energy: -630.789214 where: bonds (distance) C4'-P energy: -146.636 bonds (distance) P-C4' energy: -156.065 flat angles C4'-P-C4' energy: -166.209 flat angles P-C4'-P energy: -86.734 tors. eta vs tors. theta energy: -75.146 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: 224 Temperature: 1.092857 Total energy: -1150.008343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.008343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.008343 (E_RNA) where: Base-Base interactions energy: -579.811 where: short stacking energy: -381.192 Base-Backbone interact. energy: -0.374 local terms energy: -569.823593 where: bonds (distance) C4'-P energy: -121.412 bonds (distance) P-C4' energy: -165.840 flat angles C4'-P-C4' energy: -138.192 flat angles P-C4'-P energy: -75.184 tors. eta vs tors. theta energy: -69.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -890.039362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.039362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.039362 (E_RNA) where: Base-Base interactions energy: -387.344 where: short stacking energy: -261.623 Base-Backbone interact. energy: 0.830 local terms energy: -503.525790 where: bonds (distance) C4'-P energy: -147.893 bonds (distance) P-C4' energy: -146.549 flat angles C4'-P-C4' energy: -133.994 flat angles P-C4'-P energy: -73.449 tors. eta vs tors. theta energy: -1.641 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: 5 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -731.541581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.541581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.541581 (E_RNA) where: Base-Base interactions energy: -239.966 where: short stacking energy: -214.908 Base-Backbone interact. energy: 5.028 local terms energy: -496.603967 where: bonds (distance) C4'-P energy: -143.469 bonds (distance) P-C4' energy: -135.919 flat angles C4'-P-C4' energy: -124.929 flat angles P-C4'-P energy: -99.366 tors. eta vs tors. theta energy: 7.079 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: 3 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -661.769535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.769535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.769535 (E_RNA) where: Base-Base interactions energy: -225.132 where: short stacking energy: -176.026 Base-Backbone interact. energy: 3.933 local terms energy: -440.570153 where: bonds (distance) C4'-P energy: -135.922 bonds (distance) P-C4' energy: -142.471 flat angles C4'-P-C4' energy: -110.273 flat angles P-C4'-P energy: -69.231 tors. eta vs tors. theta energy: 17.328 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: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -539.824392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.824392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.824392 (E_RNA) where: Base-Base interactions energy: -167.830 where: short stacking energy: -146.201 Base-Backbone interact. energy: 1.338 local terms energy: -373.332196 where: bonds (distance) C4'-P energy: -123.909 bonds (distance) P-C4' energy: -138.029 flat angles C4'-P-C4' energy: -109.589 flat angles P-C4'-P energy: -57.112 tors. eta vs tors. theta energy: 55.307 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: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1919.141962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.141962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.141962 (E_RNA) where: Base-Base interactions energy: -1205.406 where: short stacking energy: -611.873 Base-Backbone interact. energy: -2.041 local terms energy: -711.694856 where: bonds (distance) C4'-P energy: -159.928 bonds (distance) P-C4' energy: -142.899 flat angles C4'-P-C4' energy: -161.733 flat angles P-C4'-P energy: -103.240 tors. eta vs tors. theta energy: -143.894 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: 6 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -1800.483291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.483291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.483291 (E_RNA) where: Base-Base interactions energy: -1110.974 where: short stacking energy: -551.373 Base-Backbone interact. energy: -3.811 local terms energy: -685.697601 where: bonds (distance) C4'-P energy: -137.344 bonds (distance) P-C4' energy: -158.807 flat angles C4'-P-C4' energy: -167.823 flat angles P-C4'-P energy: -97.484 tors. eta vs tors. theta energy: -124.240 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: 1 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -1203.340080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.340080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.340080 (E_RNA) where: Base-Base interactions energy: -619.510 where: short stacking energy: -450.558 Base-Backbone interact. energy: 1.016 local terms energy: -584.845507 where: bonds (distance) C4'-P energy: -127.628 bonds (distance) P-C4' energy: -157.662 flat angles C4'-P-C4' energy: -126.351 flat angles P-C4'-P energy: -93.485 tors. eta vs tors. theta energy: -79.720 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: 225 Temperature: 1.092857 Total energy: -1150.976881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.976881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.976881 (E_RNA) where: Base-Base interactions energy: -562.328 where: short stacking energy: -371.841 Base-Backbone interact. energy: -2.065 local terms energy: -586.583906 where: bonds (distance) C4'-P energy: -141.258 bonds (distance) P-C4' energy: -143.871 flat angles C4'-P-C4' energy: -137.910 flat angles P-C4'-P energy: -90.830 tors. eta vs tors. theta energy: -72.715 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: 8 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -908.680001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.680001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.680001 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -288.429 Base-Backbone interact. energy: 0.345 local terms energy: -499.431175 where: bonds (distance) C4'-P energy: -128.995 bonds (distance) P-C4' energy: -142.768 flat angles C4'-P-C4' energy: -143.548 flat angles P-C4'-P energy: -68.407 tors. eta vs tors. theta energy: -15.713 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: 5 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -675.503476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.503476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.503476 (E_RNA) where: Base-Base interactions energy: -250.085 where: short stacking energy: -222.459 Base-Backbone interact. energy: 2.627 local terms energy: -428.045306 where: bonds (distance) C4'-P energy: -132.164 bonds (distance) P-C4' energy: -122.645 flat angles C4'-P-C4' energy: -105.464 flat angles P-C4'-P energy: -71.125 tors. eta vs tors. theta energy: 3.353 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: 3 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -681.514382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.514382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.514382 (E_RNA) where: Base-Base interactions energy: -250.506 where: short stacking energy: -197.467 Base-Backbone interact. energy: -4.903 local terms energy: -426.105434 where: bonds (distance) C4'-P energy: -128.909 bonds (distance) P-C4' energy: -135.858 flat angles C4'-P-C4' energy: -113.081 flat angles P-C4'-P energy: -65.984 tors. eta vs tors. theta energy: 17.727 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: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -580.462305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.462305 (E_RNA) where: Base-Base interactions energy: -175.352 where: short stacking energy: -151.946 Base-Backbone interact. energy: 1.864 local terms energy: -406.974472 where: bonds (distance) C4'-P energy: -125.524 bonds (distance) P-C4' energy: -138.601 flat angles C4'-P-C4' energy: -94.381 flat angles P-C4'-P energy: -85.478 tors. eta vs tors. theta energy: 37.009 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: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1971.038051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.038051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.038051 (E_RNA) where: Base-Base interactions energy: -1219.210 where: short stacking energy: -634.541 Base-Backbone interact. energy: -5.294 local terms energy: -746.533160 where: bonds (distance) C4'-P energy: -153.263 bonds (distance) P-C4' energy: -170.585 flat angles C4'-P-C4' energy: -162.989 flat angles P-C4'-P energy: -111.423 tors. eta vs tors. theta energy: -148.273 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: 6 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -1826.487161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.487161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.487161 (E_RNA) where: Base-Base interactions energy: -1111.759 where: short stacking energy: -550.380 Base-Backbone interact. energy: 2.400 local terms energy: -717.127811 where: bonds (distance) C4'-P energy: -161.843 bonds (distance) P-C4' energy: -166.004 flat angles C4'-P-C4' energy: -164.336 flat angles P-C4'-P energy: -103.468 tors. eta vs tors. theta energy: -121.477 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: 4 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -1286.699472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.699472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.699472 (E_RNA) where: Base-Base interactions energy: -650.217 where: short stacking energy: -422.753 Base-Backbone interact. energy: 2.198 local terms energy: -638.680346 where: bonds (distance) C4'-P energy: -135.729 bonds (distance) P-C4' energy: -163.344 flat angles C4'-P-C4' energy: -145.091 flat angles P-C4'-P energy: -105.622 tors. eta vs tors. theta energy: -88.895 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: 1 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -1111.462685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.462685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.462685 (E_RNA) where: Base-Base interactions energy: -542.187 where: short stacking energy: -364.996 Base-Backbone interact. energy: -0.844 local terms energy: -568.431857 where: bonds (distance) C4'-P energy: -145.894 bonds (distance) P-C4' energy: -142.284 flat angles C4'-P-C4' energy: -147.674 flat angles P-C4'-P energy: -72.281 tors. eta vs tors. theta energy: -60.300 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: 8 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -948.959636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.959636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.959636 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -300.428 Base-Backbone interact. energy: 1.734 local terms energy: -522.967278 where: bonds (distance) C4'-P energy: -139.997 bonds (distance) P-C4' energy: -131.890 flat angles C4'-P-C4' energy: -114.732 flat angles P-C4'-P energy: -97.604 tors. eta vs tors. theta energy: -38.744 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: 5 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -735.741302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.741302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.741302 (E_RNA) where: Base-Base interactions energy: -273.426 where: short stacking energy: -214.247 Base-Backbone interact. energy: -0.979 local terms energy: -461.336046 where: bonds (distance) C4'-P energy: -122.999 bonds (distance) P-C4' energy: -146.299 flat angles C4'-P-C4' energy: -130.443 flat angles P-C4'-P energy: -71.163 tors. eta vs tors. theta energy: 9.568 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: 3 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -713.579394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.579394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.579394 (E_RNA) where: Base-Base interactions energy: -275.186 where: short stacking energy: -211.916 Base-Backbone interact. energy: 0.787 local terms energy: -439.179856 where: bonds (distance) C4'-P energy: -117.488 bonds (distance) P-C4' energy: -126.229 flat angles C4'-P-C4' energy: -123.703 flat angles P-C4'-P energy: -78.517 tors. eta vs tors. theta energy: 6.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -530.637806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.637806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.637806 (E_RNA) where: Base-Base interactions energy: -170.361 where: short stacking energy: -138.356 Base-Backbone interact. energy: -0.253 local terms energy: -360.023836 where: bonds (distance) C4'-P energy: -132.114 bonds (distance) P-C4' energy: -110.177 flat angles C4'-P-C4' energy: -96.414 flat angles P-C4'-P energy: -71.465 tors. eta vs tors. theta energy: 50.147 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: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1978.136043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.136043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.136043 (E_RNA) where: Base-Base interactions energy: -1187.175 where: short stacking energy: -616.331 Base-Backbone interact. energy: -2.902 local terms energy: -788.059350 where: bonds (distance) C4'-P energy: -162.804 bonds (distance) P-C4' energy: -176.696 flat angles C4'-P-C4' energy: -180.422 flat angles P-C4'-P energy: -119.283 tors. eta vs tors. theta energy: -148.854 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: 6 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -1813.228646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.228646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.228646 (E_RNA) where: Base-Base interactions energy: -1093.363 where: short stacking energy: -547.862 Base-Backbone interact. energy: -2.391 local terms energy: -717.474280 where: bonds (distance) C4'-P energy: -156.277 bonds (distance) P-C4' energy: -147.992 flat angles C4'-P-C4' energy: -171.860 flat angles P-C4'-P energy: -111.956 tors. eta vs tors. theta energy: -129.389 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: 4 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -1275.427636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.427636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.427636 (E_RNA) where: Base-Base interactions energy: -636.652 where: short stacking energy: -423.629 Base-Backbone interact. energy: -4.236 local terms energy: -634.539950 where: bonds (distance) C4'-P energy: -145.275 bonds (distance) P-C4' energy: -165.100 flat angles C4'-P-C4' energy: -144.691 flat angles P-C4'-P energy: -87.368 tors. eta vs tors. theta energy: -92.106 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: 8 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -1051.787939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.787939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.787939 (E_RNA) where: Base-Base interactions energy: -479.094 where: short stacking energy: -341.659 Base-Backbone interact. energy: -1.074 local terms energy: -571.620065 where: bonds (distance) C4'-P energy: -127.570 bonds (distance) P-C4' energy: -147.512 flat angles C4'-P-C4' energy: -148.174 flat angles P-C4'-P energy: -94.776 tors. eta vs tors. theta energy: -53.589 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: 1 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -1031.158714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.158714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.158714 (E_RNA) where: Base-Base interactions energy: -487.378 where: short stacking energy: -332.758 Base-Backbone interact. energy: -3.044 local terms energy: -540.736532 where: bonds (distance) C4'-P energy: -136.067 bonds (distance) P-C4' energy: -141.375 flat angles C4'-P-C4' energy: -136.054 flat angles P-C4'-P energy: -89.840 tors. eta vs tors. theta energy: -37.400 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: 5 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -725.695963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.695963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.695963 (E_RNA) where: Base-Base interactions energy: -242.085 where: short stacking energy: -212.382 Base-Backbone interact. energy: 1.187 local terms energy: -484.797801 where: bonds (distance) C4'-P energy: -128.983 bonds (distance) P-C4' energy: -151.633 flat angles C4'-P-C4' energy: -140.377 flat angles P-C4'-P energy: -79.508 tors. eta vs tors. theta energy: 15.703 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: 3 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -660.029892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.029892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.029892 (E_RNA) where: Base-Base interactions energy: -238.399 where: short stacking energy: -189.831 Base-Backbone interact. energy: 1.813 local terms energy: -423.444522 where: bonds (distance) C4'-P energy: -138.741 bonds (distance) P-C4' energy: -146.778 flat angles C4'-P-C4' energy: -103.186 flat angles P-C4'-P energy: -61.868 tors. eta vs tors. theta energy: 27.128 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: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -548.501077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.501077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.501077 (E_RNA) where: Base-Base interactions energy: -163.734 where: short stacking energy: -147.184 Base-Backbone interact. energy: -0.381 local terms energy: -384.386576 where: bonds (distance) C4'-P energy: -137.665 bonds (distance) P-C4' energy: -103.175 flat angles C4'-P-C4' energy: -112.875 flat angles P-C4'-P energy: -63.586 tors. eta vs tors. theta energy: 32.913 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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1956.386782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.386782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.386782 (E_RNA) where: Base-Base interactions energy: -1188.425 where: short stacking energy: -604.737 Base-Backbone interact. energy: 0.559 local terms energy: -768.521428 where: bonds (distance) C4'-P energy: -166.022 bonds (distance) P-C4' energy: -158.786 flat angles C4'-P-C4' energy: -168.757 flat angles P-C4'-P energy: -113.343 tors. eta vs tors. theta energy: -161.614 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: 6 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -1842.875372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.875372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.875372 (E_RNA) where: Base-Base interactions energy: -1138.673 where: short stacking energy: -533.612 Base-Backbone interact. energy: 0.271 local terms energy: -704.473287 where: bonds (distance) C4'-P energy: -144.220 bonds (distance) P-C4' energy: -151.409 flat angles C4'-P-C4' energy: -178.451 flat angles P-C4'-P energy: -114.391 tors. eta vs tors. theta energy: -116.002 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: 4 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -1291.923364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.923364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.923364 (E_RNA) where: Base-Base interactions energy: -666.458 where: short stacking energy: -443.707 Base-Backbone interact. energy: -0.685 local terms energy: -624.780052 where: bonds (distance) C4'-P energy: -145.416 bonds (distance) P-C4' energy: -147.590 flat angles C4'-P-C4' energy: -151.906 flat angles P-C4'-P energy: -90.371 tors. eta vs tors. theta energy: -89.497 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: 8 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -1011.365130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.365130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.365130 (E_RNA) where: Base-Base interactions energy: -469.271 where: short stacking energy: -324.686 Base-Backbone interact. energy: -0.499 local terms energy: -541.595644 where: bonds (distance) C4'-P energy: -127.101 bonds (distance) P-C4' energy: -137.191 flat angles C4'-P-C4' energy: -153.023 flat angles P-C4'-P energy: -78.635 tors. eta vs tors. theta energy: -45.647 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: 1 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -1003.830013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.830013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.830013 (E_RNA) where: Base-Base interactions energy: -444.384 where: short stacking energy: -333.842 Base-Backbone interact. energy: -1.828 local terms energy: -557.617690 where: bonds (distance) C4'-P energy: -148.649 bonds (distance) P-C4' energy: -165.124 flat angles C4'-P-C4' energy: -126.753 flat angles P-C4'-P energy: -78.636 tors. eta vs tors. theta energy: -38.456 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: 5 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -677.554196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.554196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.554196 (E_RNA) where: Base-Base interactions energy: -249.945 where: short stacking energy: -228.373 Base-Backbone interact. energy: 1.242 local terms energy: -428.850848 where: bonds (distance) C4'-P energy: -140.063 bonds (distance) P-C4' energy: -135.607 flat angles C4'-P-C4' energy: -123.568 flat angles P-C4'-P energy: -62.843 tors. eta vs tors. theta energy: 33.230 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: 3 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -662.884947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.884947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.884947 (E_RNA) where: Base-Base interactions energy: -224.281 where: short stacking energy: -180.683 Base-Backbone interact. energy: -1.211 local terms energy: -437.392009 where: bonds (distance) C4'-P energy: -150.595 bonds (distance) P-C4' energy: -117.235 flat angles C4'-P-C4' energy: -116.144 flat angles P-C4'-P energy: -72.987 tors. eta vs tors. theta energy: 19.570 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: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -566.327272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.327272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.327272 (E_RNA) where: Base-Base interactions energy: -193.437 where: short stacking energy: -175.951 Base-Backbone interact. energy: 0.872 local terms energy: -373.762929 where: bonds (distance) C4'-P energy: -122.077 bonds (distance) P-C4' energy: -134.338 flat angles C4'-P-C4' energy: -83.916 flat angles P-C4'-P energy: -67.433 tors. eta vs tors. theta energy: 34.001 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: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1949.415423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.415423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.415423 (E_RNA) where: Base-Base interactions energy: -1206.074 where: short stacking energy: -625.316 Base-Backbone interact. energy: -3.964 local terms energy: -739.377966 where: bonds (distance) C4'-P energy: -155.669 bonds (distance) P-C4' energy: -148.450 flat angles C4'-P-C4' energy: -174.446 flat angles P-C4'-P energy: -113.629 tors. eta vs tors. theta energy: -147.184 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: 6 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -1852.611416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.611416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.611416 (E_RNA) where: Base-Base interactions energy: -1173.117 where: short stacking energy: -564.392 Base-Backbone interact. energy: -2.508 local terms energy: -676.986592 where: bonds (distance) C4'-P energy: -142.352 bonds (distance) P-C4' energy: -152.998 flat angles C4'-P-C4' energy: -151.260 flat angles P-C4'-P energy: -107.831 tors. eta vs tors. theta energy: -122.547 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: 4 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -1263.921377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.921377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.921377 (E_RNA) where: Base-Base interactions energy: -663.517 where: short stacking energy: -428.229 Base-Backbone interact. energy: 2.225 local terms energy: -602.629460 where: bonds (distance) C4'-P energy: -142.526 bonds (distance) P-C4' energy: -141.000 flat angles C4'-P-C4' energy: -142.192 flat angles P-C4'-P energy: -95.977 tors. eta vs tors. theta energy: -80.934 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: 8 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -1080.432217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.432217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.432217 (E_RNA) where: Base-Base interactions energy: -511.311 where: short stacking energy: -336.241 Base-Backbone interact. energy: -0.962 local terms energy: -568.159130 where: bonds (distance) C4'-P energy: -130.876 bonds (distance) P-C4' energy: -168.540 flat angles C4'-P-C4' energy: -120.973 flat angles P-C4'-P energy: -99.220 tors. eta vs tors. theta energy: -48.550 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: 1 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -933.563773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.563773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.563773 (E_RNA) where: Base-Base interactions energy: -417.692 where: short stacking energy: -300.936 Base-Backbone interact. energy: 1.248 local terms energy: -517.119690 where: bonds (distance) C4'-P energy: -126.964 bonds (distance) P-C4' energy: -132.251 flat angles C4'-P-C4' energy: -139.767 flat angles P-C4'-P energy: -95.387 tors. eta vs tors. theta energy: -22.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -759.864495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.864495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.864495 (E_RNA) where: Base-Base interactions energy: -284.440 where: short stacking energy: -245.077 Base-Backbone interact. energy: 0.409 local terms energy: -475.832812 where: bonds (distance) C4'-P energy: -136.816 bonds (distance) P-C4' energy: -139.642 flat angles C4'-P-C4' energy: -113.199 flat angles P-C4'-P energy: -81.159 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -622.951393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.951393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.951393 (E_RNA) where: Base-Base interactions energy: -213.728 where: short stacking energy: -169.878 Base-Backbone interact. energy: -3.832 local terms energy: -405.391759 where: bonds (distance) C4'-P energy: -120.468 bonds (distance) P-C4' energy: -127.590 flat angles C4'-P-C4' energy: -125.583 flat angles P-C4'-P energy: -72.582 tors. eta vs tors. theta energy: 40.831 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: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -562.833218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.833218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.833218 (E_RNA) where: Base-Base interactions energy: -172.660 where: short stacking energy: -136.208 Base-Backbone interact. energy: -0.723 local terms energy: -389.449847 where: bonds (distance) C4'-P energy: -121.669 bonds (distance) P-C4' energy: -116.462 flat angles C4'-P-C4' energy: -113.546 flat angles P-C4'-P energy: -64.715 tors. eta vs tors. theta energy: 26.942 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: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1977.023119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.023119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.023119 (E_RNA) where: Base-Base interactions energy: -1213.841 where: short stacking energy: -622.715 Base-Backbone interact. energy: -4.424 local terms energy: -758.757679 where: bonds (distance) C4'-P energy: -154.607 bonds (distance) P-C4' energy: -164.708 flat angles C4'-P-C4' energy: -171.490 flat angles P-C4'-P energy: -103.846 tors. eta vs tors. theta energy: -164.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -1793.707994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.707994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.707994 (E_RNA) where: Base-Base interactions energy: -1107.320 where: short stacking energy: -529.365 Base-Backbone interact. energy: 0.379 local terms energy: -686.766586 where: bonds (distance) C4'-P energy: -161.865 bonds (distance) P-C4' energy: -166.984 flat angles C4'-P-C4' energy: -146.856 flat angles P-C4'-P energy: -96.161 tors. eta vs tors. theta energy: -114.901 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: 4 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -1271.034434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.034434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.034434 (E_RNA) where: Base-Base interactions energy: -674.214 where: short stacking energy: -408.311 Base-Backbone interact. energy: 6.004 local terms energy: -602.824248 where: bonds (distance) C4'-P energy: -148.355 bonds (distance) P-C4' energy: -154.144 flat angles C4'-P-C4' energy: -150.489 flat angles P-C4'-P energy: -64.778 tors. eta vs tors. theta energy: -85.058 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: 8 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -1154.786766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.786766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.786766 (E_RNA) where: Base-Base interactions energy: -577.875 where: short stacking energy: -374.936 Base-Backbone interact. energy: 0.417 local terms energy: -577.328035 where: bonds (distance) C4'-P energy: -158.101 bonds (distance) P-C4' energy: -156.463 flat angles C4'-P-C4' energy: -114.471 flat angles P-C4'-P energy: -86.113 tors. eta vs tors. theta energy: -62.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -864.653700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.653700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.653700 (E_RNA) where: Base-Base interactions energy: -352.690 where: short stacking energy: -252.479 Base-Backbone interact. energy: 0.540 local terms energy: -512.503106 where: bonds (distance) C4'-P energy: -135.589 bonds (distance) P-C4' energy: -147.885 flat angles C4'-P-C4' energy: -139.158 flat angles P-C4'-P energy: -82.895 tors. eta vs tors. theta energy: -6.976 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: 3 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -765.015661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.015661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.015661 (E_RNA) where: Base-Base interactions energy: -278.026 where: short stacking energy: -225.325 Base-Backbone interact. energy: -1.770 local terms energy: -485.220055 where: bonds (distance) C4'-P energy: -132.504 bonds (distance) P-C4' energy: -142.829 flat angles C4'-P-C4' energy: -122.089 flat angles P-C4'-P energy: -82.751 tors. eta vs tors. theta energy: -5.046 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: 2 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -653.388412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.388412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.388412 (E_RNA) where: Base-Base interactions energy: -224.992 where: short stacking energy: -189.112 Base-Backbone interact. energy: 4.945 local terms energy: -433.341445 where: bonds (distance) C4'-P energy: -132.210 bonds (distance) P-C4' energy: -154.213 flat angles C4'-P-C4' energy: -99.618 flat angles P-C4'-P energy: -79.144 tors. eta vs tors. theta energy: 31.844 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: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -581.127190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.127190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.127190 (E_RNA) where: Base-Base interactions energy: -192.878 where: short stacking energy: -175.637 Base-Backbone interact. energy: 5.353 local terms energy: -393.602134 where: bonds (distance) C4'-P energy: -141.029 bonds (distance) P-C4' energy: -120.832 flat angles C4'-P-C4' energy: -83.748 flat angles P-C4'-P energy: -69.979 tors. eta vs tors. theta energy: 21.986 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: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1941.986390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.986390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.986390 (E_RNA) where: Base-Base interactions energy: -1208.670 where: short stacking energy: -615.245 Base-Backbone interact. energy: -5.009 local terms energy: -728.307713 where: bonds (distance) C4'-P energy: -151.847 bonds (distance) P-C4' energy: -155.118 flat angles C4'-P-C4' energy: -152.145 flat angles P-C4'-P energy: -108.413 tors. eta vs tors. theta energy: -160.785 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: 6 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -1875.755116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.755116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.755116 (E_RNA) where: Base-Base interactions energy: -1157.019 where: short stacking energy: -538.868 Base-Backbone interact. energy: -1.352 local terms energy: -717.384989 where: bonds (distance) C4'-P energy: -151.398 bonds (distance) P-C4' energy: -153.517 flat angles C4'-P-C4' energy: -179.507 flat angles P-C4'-P energy: -103.178 tors. eta vs tors. theta energy: -129.785 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: 4 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -1308.111450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.111450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.111450 (E_RNA) where: Base-Base interactions energy: -654.242 where: short stacking energy: -405.954 Base-Backbone interact. energy: 1.716 local terms energy: -655.584937 where: bonds (distance) C4'-P energy: -150.681 bonds (distance) P-C4' energy: -166.785 flat angles C4'-P-C4' energy: -156.169 flat angles P-C4'-P energy: -85.122 tors. eta vs tors. theta energy: -96.828 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: 8 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -1128.461199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.461199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.461199 (E_RNA) where: Base-Base interactions energy: -549.048 where: short stacking energy: -361.528 Base-Backbone interact. energy: -3.070 local terms energy: -576.343072 where: bonds (distance) C4'-P energy: -125.703 bonds (distance) P-C4' energy: -163.572 flat angles C4'-P-C4' energy: -137.963 flat angles P-C4'-P energy: -86.904 tors. eta vs tors. theta energy: -62.201 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: 1 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -892.758511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.758511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.758511 (E_RNA) where: Base-Base interactions energy: -388.883 where: short stacking energy: -288.331 Base-Backbone interact. energy: -2.349 local terms energy: -501.526011 where: bonds (distance) C4'-P energy: -149.357 bonds (distance) P-C4' energy: -125.349 flat angles C4'-P-C4' energy: -126.820 flat angles P-C4'-P energy: -79.306 tors. eta vs tors. theta energy: -20.694 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: 3 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -726.135560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.135560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.135560 (E_RNA) where: Base-Base interactions energy: -275.004 where: short stacking energy: -204.183 Base-Backbone interact. energy: -0.418 local terms energy: -450.713873 where: bonds (distance) C4'-P energy: -136.378 bonds (distance) P-C4' energy: -131.991 flat angles C4'-P-C4' energy: -125.398 flat angles P-C4'-P energy: -70.805 tors. eta vs tors. theta energy: 13.859 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: 2 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -646.653235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.653235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.653235 (E_RNA) where: Base-Base interactions energy: -236.346 where: short stacking energy: -195.928 Base-Backbone interact. energy: 0.683 local terms energy: -410.989757 where: bonds (distance) C4'-P energy: -147.113 bonds (distance) P-C4' energy: -144.392 flat angles C4'-P-C4' energy: -91.454 flat angles P-C4'-P energy: -54.562 tors. eta vs tors. theta energy: 26.531 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: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -526.417969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.417969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.417969 (E_RNA) where: Base-Base interactions energy: -165.736 where: short stacking energy: -157.602 Base-Backbone interact. energy: 5.756 local terms energy: -366.437778 where: bonds (distance) C4'-P energy: -128.561 bonds (distance) P-C4' energy: -129.614 flat angles C4'-P-C4' energy: -93.111 flat angles P-C4'-P energy: -60.703 tors. eta vs tors. theta energy: 45.552 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: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1910.369289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.369289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.369289 (E_RNA) where: Base-Base interactions energy: -1178.748 where: short stacking energy: -604.024 Base-Backbone interact. energy: -0.088 local terms energy: -731.533447 where: bonds (distance) C4'-P energy: -166.035 bonds (distance) P-C4' energy: -160.098 flat angles C4'-P-C4' energy: -154.530 flat angles P-C4'-P energy: -102.997 tors. eta vs tors. theta energy: -147.874 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: 6 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -1901.255805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.255805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.255805 (E_RNA) where: Base-Base interactions energy: -1163.530 where: short stacking energy: -569.376 Base-Backbone interact. energy: -3.974 local terms energy: -733.751556 where: bonds (distance) C4'-P energy: -149.885 bonds (distance) P-C4' energy: -168.643 flat angles C4'-P-C4' energy: -158.037 flat angles P-C4'-P energy: -114.033 tors. eta vs tors. theta energy: -143.154 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: 4 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -1318.701570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.701570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.701570 (E_RNA) where: Base-Base interactions energy: -655.949 where: short stacking energy: -400.269 Base-Backbone interact. energy: -2.745 local terms energy: -660.007212 where: bonds (distance) C4'-P energy: -170.809 bonds (distance) P-C4' energy: -159.698 flat angles C4'-P-C4' energy: -154.076 flat angles P-C4'-P energy: -102.981 tors. eta vs tors. theta energy: -72.444 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: 8 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -1087.103199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.103199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.103199 (E_RNA) where: Base-Base interactions energy: -512.724 where: short stacking energy: -342.795 Base-Backbone interact. energy: -3.011 local terms energy: -571.368752 where: bonds (distance) C4'-P energy: -144.659 bonds (distance) P-C4' energy: -161.235 flat angles C4'-P-C4' energy: -140.355 flat angles P-C4'-P energy: -67.525 tors. eta vs tors. theta energy: -57.595 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: 1 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -925.742309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.742309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.742309 (E_RNA) where: Base-Base interactions energy: -403.054 where: short stacking energy: -301.868 Base-Backbone interact. energy: -0.808 local terms energy: -521.880970 where: bonds (distance) C4'-P energy: -113.975 bonds (distance) P-C4' energy: -139.129 flat angles C4'-P-C4' energy: -156.015 flat angles P-C4'-P energy: -90.016 tors. eta vs tors. theta energy: -22.746 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: 3 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -665.783056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.783056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.783056 (E_RNA) where: Base-Base interactions energy: -233.380 where: short stacking energy: -202.784 Base-Backbone interact. energy: -1.148 local terms energy: -431.254917 where: bonds (distance) C4'-P energy: -135.124 bonds (distance) P-C4' energy: -138.720 flat angles C4'-P-C4' energy: -112.845 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -0.254 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: 2 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -653.811800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.811800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.811800 (E_RNA) where: Base-Base interactions energy: -224.800 where: short stacking energy: -191.421 Base-Backbone interact. energy: 0.992 local terms energy: -430.003224 where: bonds (distance) C4'-P energy: -120.362 bonds (distance) P-C4' energy: -140.705 flat angles C4'-P-C4' energy: -111.271 flat angles P-C4'-P energy: -82.298 tors. eta vs tors. theta energy: 24.633 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: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -539.034019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.034019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.034019 (E_RNA) where: Base-Base interactions energy: -153.878 where: short stacking energy: -139.237 Base-Backbone interact. energy: 4.422 local terms energy: -389.577868 where: bonds (distance) C4'-P energy: -118.664 bonds (distance) P-C4' energy: -146.162 flat angles C4'-P-C4' energy: -96.656 flat angles P-C4'-P energy: -73.185 tors. eta vs tors. theta energy: 45.089 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: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1889.981735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.981735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.981735 (E_RNA) where: Base-Base interactions energy: -1149.035 where: short stacking energy: -583.826 Base-Backbone interact. energy: -3.869 local terms energy: -737.077683 where: bonds (distance) C4'-P energy: -155.497 bonds (distance) P-C4' energy: -161.488 flat angles C4'-P-C4' energy: -158.469 flat angles P-C4'-P energy: -122.582 tors. eta vs tors. theta energy: -139.042 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: 6 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -1865.328278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.328278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.328278 (E_RNA) where: Base-Base interactions energy: -1148.859 where: short stacking energy: -534.631 Base-Backbone interact. energy: -1.401 local terms energy: -715.068168 where: bonds (distance) C4'-P energy: -170.613 bonds (distance) P-C4' energy: -166.322 flat angles C4'-P-C4' energy: -140.691 flat angles P-C4'-P energy: -103.118 tors. eta vs tors. theta energy: -134.324 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: 4 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -1297.164738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.164738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.164738 (E_RNA) where: Base-Base interactions energy: -667.793 where: short stacking energy: -414.326 Base-Backbone interact. energy: 0.302 local terms energy: -629.672846 where: bonds (distance) C4'-P energy: -143.809 bonds (distance) P-C4' energy: -143.265 flat angles C4'-P-C4' energy: -160.272 flat angles P-C4'-P energy: -98.487 tors. eta vs tors. theta energy: -83.839 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: 8 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -1096.637822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.637822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.637822 (E_RNA) where: Base-Base interactions energy: -536.443 where: short stacking energy: -365.474 Base-Backbone interact. energy: 0.909 local terms energy: -561.103700 where: bonds (distance) C4'-P energy: -136.953 bonds (distance) P-C4' energy: -144.800 flat angles C4'-P-C4' energy: -145.457 flat angles P-C4'-P energy: -84.805 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -922.574670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.574670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.574670 (E_RNA) where: Base-Base interactions energy: -392.218 where: short stacking energy: -256.535 Base-Backbone interact. energy: 0.816 local terms energy: -531.172171 where: bonds (distance) C4'-P energy: -142.159 bonds (distance) P-C4' energy: -146.344 flat angles C4'-P-C4' energy: -136.353 flat angles P-C4'-P energy: -90.703 tors. eta vs tors. theta energy: -15.614 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: 3 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -707.981307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.981307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.981307 (E_RNA) where: Base-Base interactions energy: -267.607 where: short stacking energy: -176.556 Base-Backbone interact. energy: -6.120 local terms energy: -434.254492 where: bonds (distance) C4'-P energy: -124.299 bonds (distance) P-C4' energy: -139.279 flat angles C4'-P-C4' energy: -119.662 flat angles P-C4'-P energy: -64.088 tors. eta vs tors. theta energy: 13.073 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: 2 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -591.268081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.268081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.268081 (E_RNA) where: Base-Base interactions energy: -170.361 where: short stacking energy: -156.955 Base-Backbone interact. energy: 5.870 local terms energy: -426.776813 where: bonds (distance) C4'-P energy: -131.685 bonds (distance) P-C4' energy: -159.461 flat angles C4'-P-C4' energy: -97.704 flat angles P-C4'-P energy: -66.867 tors. eta vs tors. theta energy: 28.939 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: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -541.297358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.297358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.297358 (E_RNA) where: Base-Base interactions energy: -185.970 where: short stacking energy: -158.247 Base-Backbone interact. energy: 5.361 local terms energy: -360.688433 where: bonds (distance) C4'-P energy: -126.085 bonds (distance) P-C4' energy: -135.111 flat angles C4'-P-C4' energy: -102.462 flat angles P-C4'-P energy: -49.869 tors. eta vs tors. theta energy: 52.839 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: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1865.071466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.071466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.071466 (E_RNA) where: Base-Base interactions energy: -1141.524 where: short stacking energy: -594.969 Base-Backbone interact. energy: -0.153 local terms energy: -723.393491 where: bonds (distance) C4'-P energy: -153.194 bonds (distance) P-C4' energy: -172.661 flat angles C4'-P-C4' energy: -171.210 flat angles P-C4'-P energy: -100.068 tors. eta vs tors. theta energy: -126.260 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: 6 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -1873.361474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.361474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.361474 (E_RNA) where: Base-Base interactions energy: -1144.482 where: short stacking energy: -537.951 Base-Backbone interact. energy: -4.367 local terms energy: -724.512370 where: bonds (distance) C4'-P energy: -153.648 bonds (distance) P-C4' energy: -175.650 flat angles C4'-P-C4' energy: -166.105 flat angles P-C4'-P energy: -107.273 tors. eta vs tors. theta energy: -121.836 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: 4 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -1306.580447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.580447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.580447 (E_RNA) where: Base-Base interactions energy: -670.321 where: short stacking energy: -399.704 Base-Backbone interact. energy: 0.234 local terms energy: -636.494050 where: bonds (distance) C4'-P energy: -156.091 bonds (distance) P-C4' energy: -141.314 flat angles C4'-P-C4' energy: -158.650 flat angles P-C4'-P energy: -103.785 tors. eta vs tors. theta energy: -76.655 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: 8 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -1126.782096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.782096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.782096 (E_RNA) where: Base-Base interactions energy: -555.956 where: short stacking energy: -331.243 Base-Backbone interact. energy: -0.354 local terms energy: -570.471528 where: bonds (distance) C4'-P energy: -130.584 bonds (distance) P-C4' energy: -161.951 flat angles C4'-P-C4' energy: -137.196 flat angles P-C4'-P energy: -85.366 tors. eta vs tors. theta energy: -55.374 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: 1 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -954.321097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.321097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.321097 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -291.072 Base-Backbone interact. energy: 4.070 local terms energy: -527.935548 where: bonds (distance) C4'-P energy: -137.803 bonds (distance) P-C4' energy: -152.441 flat angles C4'-P-C4' energy: -134.583 flat angles P-C4'-P energy: -77.942 tors. eta vs tors. theta energy: -25.166 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: 3 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -735.303967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.303967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.303967 (E_RNA) where: Base-Base interactions energy: -263.621 where: short stacking energy: -198.063 Base-Backbone interact. energy: -3.934 local terms energy: -467.748926 where: bonds (distance) C4'-P energy: -139.437 bonds (distance) P-C4' energy: -132.437 flat angles C4'-P-C4' energy: -130.123 flat angles P-C4'-P energy: -72.771 tors. eta vs tors. theta energy: 7.019 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: 2 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -590.492834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.492834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.492834 (E_RNA) where: Base-Base interactions energy: -203.886 where: short stacking energy: -171.393 Base-Backbone interact. energy: 5.562 local terms energy: -392.169373 where: bonds (distance) C4'-P energy: -136.217 bonds (distance) P-C4' energy: -132.681 flat angles C4'-P-C4' energy: -103.854 flat angles P-C4'-P energy: -55.245 tors. eta vs tors. theta energy: 35.827 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: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -535.349077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.349077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.349077 (E_RNA) where: Base-Base interactions energy: -148.001 where: short stacking energy: -123.528 Base-Backbone interact. energy: 1.911 local terms energy: -389.259361 where: bonds (distance) C4'-P energy: -136.744 bonds (distance) P-C4' energy: -146.801 flat angles C4'-P-C4' energy: -91.670 flat angles P-C4'-P energy: -85.524 tors. eta vs tors. theta energy: 71.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1904.922832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.922832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.922832 (E_RNA) where: Base-Base interactions energy: -1158.008 where: short stacking energy: -625.052 Base-Backbone interact. energy: -7.784 local terms energy: -739.130313 where: bonds (distance) C4'-P energy: -154.222 bonds (distance) P-C4' energy: -158.456 flat angles C4'-P-C4' energy: -166.692 flat angles P-C4'-P energy: -112.677 tors. eta vs tors. theta energy: -147.084 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: 6 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -1863.662896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.662896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.662896 (E_RNA) where: Base-Base interactions energy: -1159.064 where: short stacking energy: -551.501 Base-Backbone interact. energy: -2.594 local terms energy: -702.004642 where: bonds (distance) C4'-P energy: -144.704 bonds (distance) P-C4' energy: -155.586 flat angles C4'-P-C4' energy: -160.556 flat angles P-C4'-P energy: -113.771 tors. eta vs tors. theta energy: -127.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -1324.203963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.203963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.203963 (E_RNA) where: Base-Base interactions energy: -693.953 where: short stacking energy: -440.270 Base-Backbone interact. energy: -1.816 local terms energy: -628.434850 where: bonds (distance) C4'-P energy: -127.589 bonds (distance) P-C4' energy: -165.759 flat angles C4'-P-C4' energy: -155.965 flat angles P-C4'-P energy: -100.188 tors. eta vs tors. theta energy: -78.933 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: 8 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -1122.367309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.367309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.367309 (E_RNA) where: Base-Base interactions energy: -559.650 where: short stacking energy: -350.687 Base-Backbone interact. energy: -0.067 local terms energy: -562.650918 where: bonds (distance) C4'-P energy: -149.690 bonds (distance) P-C4' energy: -159.199 flat angles C4'-P-C4' energy: -139.313 flat angles P-C4'-P energy: -86.937 tors. eta vs tors. theta energy: -27.513 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: 1 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -956.291122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.291122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.291122 (E_RNA) where: Base-Base interactions energy: -419.680 where: short stacking energy: -295.787 Base-Backbone interact. energy: -3.057 local terms energy: -533.553997 where: bonds (distance) C4'-P energy: -136.302 bonds (distance) P-C4' energy: -140.212 flat angles C4'-P-C4' energy: -149.353 flat angles P-C4'-P energy: -82.606 tors. eta vs tors. theta energy: -25.081 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: 3 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -718.620708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.620708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.620708 (E_RNA) where: Base-Base interactions energy: -272.476 where: short stacking energy: -246.582 Base-Backbone interact. energy: 0.222 local terms energy: -446.366446 where: bonds (distance) C4'-P energy: -138.698 bonds (distance) P-C4' energy: -128.222 flat angles C4'-P-C4' energy: -122.400 flat angles P-C4'-P energy: -65.858 tors. eta vs tors. theta energy: 8.812 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: 2 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -573.927499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.927499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.927499 (E_RNA) where: Base-Base interactions energy: -174.760 where: short stacking energy: -148.466 Base-Backbone interact. energy: 0.882 local terms energy: -400.049040 where: bonds (distance) C4'-P energy: -132.725 bonds (distance) P-C4' energy: -142.768 flat angles C4'-P-C4' energy: -93.046 flat angles P-C4'-P energy: -66.665 tors. eta vs tors. theta energy: 35.156 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: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -528.570889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.570889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.570889 (E_RNA) where: Base-Base interactions energy: -149.232 where: short stacking energy: -118.533 Base-Backbone interact. energy: -1.219 local terms energy: -378.120080 where: bonds (distance) C4'-P energy: -123.717 bonds (distance) P-C4' energy: -150.038 flat angles C4'-P-C4' energy: -101.938 flat angles P-C4'-P energy: -56.454 tors. eta vs tors. theta energy: 54.026 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: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1954.656721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.656721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.656721 (E_RNA) where: Base-Base interactions energy: -1195.043 where: short stacking energy: -597.278 Base-Backbone interact. energy: -0.307 local terms energy: -759.306354 where: bonds (distance) C4'-P energy: -166.942 bonds (distance) P-C4' energy: -153.441 flat angles C4'-P-C4' energy: -177.259 flat angles P-C4'-P energy: -107.570 tors. eta vs tors. theta energy: -154.094 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: 7 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -1825.170371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.170371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.170371 (E_RNA) where: Base-Base interactions energy: -1098.989 where: short stacking energy: -565.603 Base-Backbone interact. energy: -4.939 local terms energy: -721.242105 where: bonds (distance) C4'-P energy: -158.640 bonds (distance) P-C4' energy: -154.617 flat angles C4'-P-C4' energy: -157.855 flat angles P-C4'-P energy: -112.202 tors. eta vs tors. theta energy: -137.929 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: 4 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -1337.546628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.546628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.546628 (E_RNA) where: Base-Base interactions energy: -710.384 where: short stacking energy: -406.835 Base-Backbone interact. energy: -0.256 local terms energy: -626.905868 where: bonds (distance) C4'-P energy: -142.097 bonds (distance) P-C4' energy: -158.533 flat angles C4'-P-C4' energy: -154.930 flat angles P-C4'-P energy: -87.551 tors. eta vs tors. theta energy: -83.795 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: 8 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -1159.294396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.294396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.294396 (E_RNA) where: Base-Base interactions energy: -596.396 where: short stacking energy: -369.620 Base-Backbone interact. energy: -1.508 local terms energy: -561.390897 where: bonds (distance) C4'-P energy: -112.005 bonds (distance) P-C4' energy: -155.337 flat angles C4'-P-C4' energy: -154.979 flat angles P-C4'-P energy: -101.366 tors. eta vs tors. theta energy: -37.703 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: 1 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -947.978609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.978609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.978609 (E_RNA) where: Base-Base interactions energy: -450.157 where: short stacking energy: -307.462 Base-Backbone interact. energy: -0.872 local terms energy: -496.949915 where: bonds (distance) C4'-P energy: -145.664 bonds (distance) P-C4' energy: -131.106 flat angles C4'-P-C4' energy: -134.318 flat angles P-C4'-P energy: -69.160 tors. eta vs tors. theta energy: -16.702 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: 3 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -727.600201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.600201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.600201 (E_RNA) where: Base-Base interactions energy: -268.230 where: short stacking energy: -233.549 Base-Backbone interact. energy: -4.024 local terms energy: -455.346454 where: bonds (distance) C4'-P energy: -119.886 bonds (distance) P-C4' energy: -136.599 flat angles C4'-P-C4' energy: -130.906 flat angles P-C4'-P energy: -70.817 tors. eta vs tors. theta energy: 2.862 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: 2 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -577.397928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.397928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.397928 (E_RNA) where: Base-Base interactions energy: -169.874 where: short stacking energy: -144.759 Base-Backbone interact. energy: 1.736 local terms energy: -409.259756 where: bonds (distance) C4'-P energy: -124.959 bonds (distance) P-C4' energy: -139.159 flat angles C4'-P-C4' energy: -111.913 flat angles P-C4'-P energy: -65.852 tors. eta vs tors. theta energy: 32.623 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: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -542.847597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.847597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.847597 (E_RNA) where: Base-Base interactions energy: -152.841 where: short stacking energy: -124.264 Base-Backbone interact. energy: -1.800 local terms energy: -388.206447 where: bonds (distance) C4'-P energy: -105.232 bonds (distance) P-C4' energy: -155.569 flat angles C4'-P-C4' energy: -106.343 flat angles P-C4'-P energy: -53.438 tors. eta vs tors. theta energy: 32.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1967.307982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.307982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.307982 (E_RNA) where: Base-Base interactions energy: -1221.982 where: short stacking energy: -606.466 Base-Backbone interact. energy: -3.054 local terms energy: -742.272761 where: bonds (distance) C4'-P energy: -163.385 bonds (distance) P-C4' energy: -172.166 flat angles C4'-P-C4' energy: -177.589 flat angles P-C4'-P energy: -84.372 tors. eta vs tors. theta energy: -144.760 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: 7 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -1782.070084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.070084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.070084 (E_RNA) where: Base-Base interactions energy: -1098.549 where: short stacking energy: -554.182 Base-Backbone interact. energy: -3.921 local terms energy: -679.600772 where: bonds (distance) C4'-P energy: -134.418 bonds (distance) P-C4' energy: -167.675 flat angles C4'-P-C4' energy: -159.611 flat angles P-C4'-P energy: -100.674 tors. eta vs tors. theta energy: -117.222 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: 4 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -1287.774900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.774900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.774900 (E_RNA) where: Base-Base interactions energy: -659.831 where: short stacking energy: -418.159 Base-Backbone interact. energy: 0.863 local terms energy: -628.806992 where: bonds (distance) C4'-P energy: -138.259 bonds (distance) P-C4' energy: -151.779 flat angles C4'-P-C4' energy: -178.092 flat angles P-C4'-P energy: -83.111 tors. eta vs tors. theta energy: -77.566 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: 8 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -1157.765835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.765835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.765835 (E_RNA) where: Base-Base interactions energy: -621.638 where: short stacking energy: -395.252 Base-Backbone interact. energy: -2.665 local terms energy: -533.463408 where: bonds (distance) C4'-P energy: -138.344 bonds (distance) P-C4' energy: -151.213 flat angles C4'-P-C4' energy: -97.536 flat angles P-C4'-P energy: -88.727 tors. eta vs tors. theta energy: -57.643 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: 1 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -944.022567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.022567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.022567 (E_RNA) where: Base-Base interactions energy: -384.404 where: short stacking energy: -268.994 Base-Backbone interact. energy: 1.046 local terms energy: -560.663677 where: bonds (distance) C4'-P energy: -155.164 bonds (distance) P-C4' energy: -150.033 flat angles C4'-P-C4' energy: -144.722 flat angles P-C4'-P energy: -76.224 tors. eta vs tors. theta energy: -34.521 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: 3 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -658.785264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.785264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.785264 (E_RNA) where: Base-Base interactions energy: -249.486 where: short stacking energy: -198.440 Base-Backbone interact. energy: -1.956 local terms energy: -407.343606 where: bonds (distance) C4'-P energy: -119.255 bonds (distance) P-C4' energy: -124.028 flat angles C4'-P-C4' energy: -111.062 flat angles P-C4'-P energy: -83.402 tors. eta vs tors. theta energy: 30.403 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: 2 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -623.404201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.404201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.404201 (E_RNA) where: Base-Base interactions energy: -216.500 where: short stacking energy: -190.941 Base-Backbone interact. energy: 5.848 local terms energy: -412.752072 where: bonds (distance) C4'-P energy: -135.362 bonds (distance) P-C4' energy: -128.806 flat angles C4'-P-C4' energy: -110.821 flat angles P-C4'-P energy: -67.819 tors. eta vs tors. theta energy: 30.056 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: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -543.168295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.168295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.168295 (E_RNA) where: Base-Base interactions energy: -178.667 where: short stacking energy: -149.319 Base-Backbone interact. energy: 4.021 local terms energy: -368.521579 where: bonds (distance) C4'-P energy: -122.827 bonds (distance) P-C4' energy: -127.404 flat angles C4'-P-C4' energy: -82.198 flat angles P-C4'-P energy: -72.287 tors. eta vs tors. theta energy: 36.195 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: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1947.006687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.006687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.006687 (E_RNA) where: Base-Base interactions energy: -1181.040 where: short stacking energy: -568.698 Base-Backbone interact. energy: -2.954 local terms energy: -763.012393 where: bonds (distance) C4'-P energy: -170.330 bonds (distance) P-C4' energy: -165.853 flat angles C4'-P-C4' energy: -166.313 flat angles P-C4'-P energy: -108.740 tors. eta vs tors. theta energy: -151.777 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: 7 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -1837.255252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.255252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.255252 (E_RNA) where: Base-Base interactions energy: -1113.302 where: short stacking energy: -576.020 Base-Backbone interact. energy: -2.691 local terms energy: -721.261979 where: bonds (distance) C4'-P energy: -162.707 bonds (distance) P-C4' energy: -165.255 flat angles C4'-P-C4' energy: -157.015 flat angles P-C4'-P energy: -104.468 tors. eta vs tors. theta energy: -131.818 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: 4 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -1319.101374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.101374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.101374 (E_RNA) where: Base-Base interactions energy: -668.196 where: short stacking energy: -444.269 Base-Backbone interact. energy: -2.297 local terms energy: -648.608075 where: bonds (distance) C4'-P energy: -147.234 bonds (distance) P-C4' energy: -162.039 flat angles C4'-P-C4' energy: -153.652 flat angles P-C4'-P energy: -88.988 tors. eta vs tors. theta energy: -96.695 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: 8 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -1159.090714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.090714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.090714 (E_RNA) where: Base-Base interactions energy: -595.582 where: short stacking energy: -363.232 Base-Backbone interact. energy: 3.263 local terms energy: -566.771820 where: bonds (distance) C4'-P energy: -150.916 bonds (distance) P-C4' energy: -149.795 flat angles C4'-P-C4' energy: -156.777 flat angles P-C4'-P energy: -74.902 tors. eta vs tors. theta energy: -34.382 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: 1 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -949.765838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.765838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.765838 (E_RNA) where: Base-Base interactions energy: -423.509 where: short stacking energy: -276.319 Base-Backbone interact. energy: 1.954 local terms energy: -528.211237 where: bonds (distance) C4'-P energy: -154.836 bonds (distance) P-C4' energy: -153.416 flat angles C4'-P-C4' energy: -130.275 flat angles P-C4'-P energy: -75.766 tors. eta vs tors. theta energy: -13.917 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: 3 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -692.587552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.587552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.587552 (E_RNA) where: Base-Base interactions energy: -239.486 where: short stacking energy: -219.532 Base-Backbone interact. energy: 0.449 local terms energy: -453.549575 where: bonds (distance) C4'-P energy: -133.679 bonds (distance) P-C4' energy: -133.449 flat angles C4'-P-C4' energy: -115.809 flat angles P-C4'-P energy: -83.072 tors. eta vs tors. theta energy: 12.460 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: 2 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -650.291466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.291466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.291466 (E_RNA) where: Base-Base interactions energy: -225.387 where: short stacking energy: -210.967 Base-Backbone interact. energy: -2.391 local terms energy: -422.513651 where: bonds (distance) C4'-P energy: -137.929 bonds (distance) P-C4' energy: -134.776 flat angles C4'-P-C4' energy: -109.651 flat angles P-C4'-P energy: -55.843 tors. eta vs tors. theta energy: 15.685 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: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -533.648574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.648574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.648574 (E_RNA) where: Base-Base interactions energy: -196.449 where: short stacking energy: -170.177 Base-Backbone interact. energy: 10.250 local terms energy: -347.449277 where: bonds (distance) C4'-P energy: -105.611 bonds (distance) P-C4' energy: -142.139 flat angles C4'-P-C4' energy: -92.964 flat angles P-C4'-P energy: -68.763 tors. eta vs tors. theta energy: 62.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2006.865083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.865083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.865083 (E_RNA) where: Base-Base interactions energy: -1253.009 where: short stacking energy: -591.692 Base-Backbone interact. energy: -4.328 local terms energy: -749.528017 where: bonds (distance) C4'-P energy: -158.372 bonds (distance) P-C4' energy: -154.289 flat angles C4'-P-C4' energy: -184.637 flat angles P-C4'-P energy: -112.228 tors. eta vs tors. theta energy: -140.002 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: 7 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -1877.731697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.731697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.731697 (E_RNA) where: Base-Base interactions energy: -1139.966 where: short stacking energy: -577.542 Base-Backbone interact. energy: -3.272 local terms energy: -734.493442 where: bonds (distance) C4'-P energy: -159.746 bonds (distance) P-C4' energy: -163.788 flat angles C4'-P-C4' energy: -154.135 flat angles P-C4'-P energy: -100.835 tors. eta vs tors. theta energy: -155.989 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: 4 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -1350.845035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.845035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.845035 (E_RNA) where: Base-Base interactions energy: -698.216 where: short stacking energy: -475.197 Base-Backbone interact. energy: -4.510 local terms energy: -648.118865 where: bonds (distance) C4'-P energy: -150.896 bonds (distance) P-C4' energy: -147.268 flat angles C4'-P-C4' energy: -151.195 flat angles P-C4'-P energy: -91.914 tors. eta vs tors. theta energy: -106.845 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: 8 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -1234.540774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.540774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.540774 (E_RNA) where: Base-Base interactions energy: -647.224 where: short stacking energy: -390.695 Base-Backbone interact. energy: -0.723 local terms energy: -586.594079 where: bonds (distance) C4'-P energy: -151.073 bonds (distance) P-C4' energy: -134.991 flat angles C4'-P-C4' energy: -149.153 flat angles P-C4'-P energy: -83.023 tors. eta vs tors. theta energy: -68.355 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: 1 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -949.967841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.967841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.967841 (E_RNA) where: Base-Base interactions energy: -449.076 where: short stacking energy: -304.714 Base-Backbone interact. energy: 2.252 local terms energy: -503.143909 where: bonds (distance) C4'-P energy: -142.296 bonds (distance) P-C4' energy: -142.336 flat angles C4'-P-C4' energy: -122.635 flat angles P-C4'-P energy: -69.232 tors. eta vs tors. theta energy: -26.646 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: 3 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -691.363048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.363048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.363048 (E_RNA) where: Base-Base interactions energy: -253.804 where: short stacking energy: -229.527 Base-Backbone interact. energy: 7.755 local terms energy: -445.313568 where: bonds (distance) C4'-P energy: -147.093 bonds (distance) P-C4' energy: -136.545 flat angles C4'-P-C4' energy: -117.532 flat angles P-C4'-P energy: -61.034 tors. eta vs tors. theta energy: 16.890 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: 2 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -602.806964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.806964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.806964 (E_RNA) where: Base-Base interactions energy: -175.447 where: short stacking energy: -151.409 Base-Backbone interact. energy: -0.571 local terms energy: -426.789744 where: bonds (distance) C4'-P energy: -137.586 bonds (distance) P-C4' energy: -151.150 flat angles C4'-P-C4' energy: -105.067 flat angles P-C4'-P energy: -66.609 tors. eta vs tors. theta energy: 33.623 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: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -581.725476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.725476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.725476 (E_RNA) where: Base-Base interactions energy: -191.583 where: short stacking energy: -178.722 Base-Backbone interact. energy: -0.170 local terms energy: -389.972650 where: bonds (distance) C4'-P energy: -115.496 bonds (distance) P-C4' energy: -116.653 flat angles C4'-P-C4' energy: -111.844 flat angles P-C4'-P energy: -75.008 tors. eta vs tors. theta energy: 29.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2021.584268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.584268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.584268 (E_RNA) where: Base-Base interactions energy: -1247.311 where: short stacking energy: -593.419 Base-Backbone interact. energy: -2.340 local terms energy: -771.933453 where: bonds (distance) C4'-P energy: -162.640 bonds (distance) P-C4' energy: -181.394 flat angles C4'-P-C4' energy: -172.475 flat angles P-C4'-P energy: -103.590 tors. eta vs tors. theta energy: -151.834 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: 7 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -1893.469106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.469106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.469106 (E_RNA) where: Base-Base interactions energy: -1172.570 where: short stacking energy: -581.435 Base-Backbone interact. energy: -3.205 local terms energy: -717.693966 where: bonds (distance) C4'-P energy: -140.009 bonds (distance) P-C4' energy: -164.489 flat angles C4'-P-C4' energy: -171.311 flat angles P-C4'-P energy: -104.339 tors. eta vs tors. theta energy: -137.547 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: 4 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -1370.903878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.903878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.903878 (E_RNA) where: Base-Base interactions energy: -690.360 where: short stacking energy: -471.154 Base-Backbone interact. energy: -1.029 local terms energy: -679.514354 where: bonds (distance) C4'-P energy: -150.518 bonds (distance) P-C4' energy: -164.999 flat angles C4'-P-C4' energy: -150.351 flat angles P-C4'-P energy: -95.721 tors. eta vs tors. theta energy: -117.925 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: 8 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -1283.172823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.172823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.172823 (E_RNA) where: Base-Base interactions energy: -704.543 where: short stacking energy: -420.035 Base-Backbone interact. energy: -1.866 local terms energy: -576.764030 where: bonds (distance) C4'-P energy: -151.080 bonds (distance) P-C4' energy: -156.972 flat angles C4'-P-C4' energy: -136.826 flat angles P-C4'-P energy: -67.753 tors. eta vs tors. theta energy: -64.133 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: 1 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -975.242879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.242879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.242879 (E_RNA) where: Base-Base interactions energy: -459.559 where: short stacking energy: -294.533 Base-Backbone interact. energy: -1.106 local terms energy: -514.577637 where: bonds (distance) C4'-P energy: -139.958 bonds (distance) P-C4' energy: -151.677 flat angles C4'-P-C4' energy: -121.115 flat angles P-C4'-P energy: -76.992 tors. eta vs tors. theta energy: -24.836 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: 3 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -733.997840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.997840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.997840 (E_RNA) where: Base-Base interactions energy: -245.129 where: short stacking energy: -208.655 Base-Backbone interact. energy: -0.335 local terms energy: -488.534193 where: bonds (distance) C4'-P energy: -133.904 bonds (distance) P-C4' energy: -142.913 flat angles C4'-P-C4' energy: -138.289 flat angles P-C4'-P energy: -68.898 tors. eta vs tors. theta energy: -4.531 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: 2 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -614.379705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.379705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.379705 (E_RNA) where: Base-Base interactions energy: -212.003 where: short stacking energy: -184.588 Base-Backbone interact. energy: -0.895 local terms energy: -401.481433 where: bonds (distance) C4'-P energy: -121.918 bonds (distance) P-C4' energy: -128.909 flat angles C4'-P-C4' energy: -113.164 flat angles P-C4'-P energy: -61.426 tors. eta vs tors. theta energy: 23.936 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: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -578.677270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.677270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.677270 (E_RNA) where: Base-Base interactions energy: -187.022 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.441 local terms energy: -391.214869 where: bonds (distance) C4'-P energy: -122.945 bonds (distance) P-C4' energy: -139.767 flat angles C4'-P-C4' energy: -95.789 flat angles P-C4'-P energy: -57.798 tors. eta vs tors. theta energy: 25.084 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: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2022.347452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.347452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.347452 (E_RNA) where: Base-Base interactions energy: -1244.358 where: short stacking energy: -604.853 Base-Backbone interact. energy: 3.181 local terms energy: -781.170529 where: bonds (distance) C4'-P energy: -174.564 bonds (distance) P-C4' energy: -168.668 flat angles C4'-P-C4' energy: -187.380 flat angles P-C4'-P energy: -101.757 tors. eta vs tors. theta energy: -148.802 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: 7 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -1878.846943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.846943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.846943 (E_RNA) where: Base-Base interactions energy: -1165.668 where: short stacking energy: -563.193 Base-Backbone interact. energy: 1.145 local terms energy: -714.323728 where: bonds (distance) C4'-P energy: -152.479 bonds (distance) P-C4' energy: -168.680 flat angles C4'-P-C4' energy: -163.028 flat angles P-C4'-P energy: -92.889 tors. eta vs tors. theta energy: -137.248 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: 4 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -1298.628618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.628618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.628618 (E_RNA) where: Base-Base interactions energy: -643.268 where: short stacking energy: -430.504 Base-Backbone interact. energy: -2.448 local terms energy: -652.912375 where: bonds (distance) C4'-P energy: -148.836 bonds (distance) P-C4' energy: -157.666 flat angles C4'-P-C4' energy: -155.550 flat angles P-C4'-P energy: -86.893 tors. eta vs tors. theta energy: -103.967 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: 8 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -1279.775646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.775646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.775646 (E_RNA) where: Base-Base interactions energy: -655.850 where: short stacking energy: -416.054 Base-Backbone interact. energy: -2.731 local terms energy: -621.194173 where: bonds (distance) C4'-P energy: -136.520 bonds (distance) P-C4' energy: -145.917 flat angles C4'-P-C4' energy: -152.535 flat angles P-C4'-P energy: -95.558 tors. eta vs tors. theta energy: -90.665 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: 1 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -947.480768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.480768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.480768 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -284.292 Base-Backbone interact. energy: -1.325 local terms energy: -526.753036 where: bonds (distance) C4'-P energy: -139.280 bonds (distance) P-C4' energy: -146.043 flat angles C4'-P-C4' energy: -135.431 flat angles P-C4'-P energy: -90.491 tors. eta vs tors. theta energy: -15.508 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: 3 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -720.948791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.948791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.948791 (E_RNA) where: Base-Base interactions energy: -228.471 where: short stacking energy: -197.622 Base-Backbone interact. energy: -1.354 local terms energy: -491.123098 where: bonds (distance) C4'-P energy: -139.664 bonds (distance) P-C4' energy: -150.043 flat angles C4'-P-C4' energy: -143.974 flat angles P-C4'-P energy: -66.065 tors. eta vs tors. theta energy: 8.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -589.072922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.072922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.072922 (E_RNA) where: Base-Base interactions energy: -178.750 where: short stacking energy: -147.572 Base-Backbone interact. energy: 0.600 local terms energy: -410.923765 where: bonds (distance) C4'-P energy: -115.683 bonds (distance) P-C4' energy: -139.077 flat angles C4'-P-C4' energy: -124.851 flat angles P-C4'-P energy: -70.351 tors. eta vs tors. theta energy: 39.038 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: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -576.528257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.528257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.528257 (E_RNA) where: Base-Base interactions energy: -216.052 where: short stacking energy: -184.111 Base-Backbone interact. energy: 2.210 local terms energy: -362.686485 where: bonds (distance) C4'-P energy: -126.558 bonds (distance) P-C4' energy: -125.178 flat angles C4'-P-C4' energy: -90.960 flat angles P-C4'-P energy: -66.763 tors. eta vs tors. theta energy: 46.772 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: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2016.342451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.342451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.342451 (E_RNA) where: Base-Base interactions energy: -1247.835 where: short stacking energy: -598.514 Base-Backbone interact. energy: -4.103 local terms energy: -764.404208 where: bonds (distance) C4'-P energy: -157.701 bonds (distance) P-C4' energy: -174.413 flat angles C4'-P-C4' energy: -172.485 flat angles P-C4'-P energy: -106.592 tors. eta vs tors. theta energy: -153.213 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: 7 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -1865.346202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.346202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.346202 (E_RNA) where: Base-Base interactions energy: -1151.106 where: short stacking energy: -557.736 Base-Backbone interact. energy: -2.656 local terms energy: -711.584457 where: bonds (distance) C4'-P energy: -150.688 bonds (distance) P-C4' energy: -161.566 flat angles C4'-P-C4' energy: -166.394 flat angles P-C4'-P energy: -107.432 tors. eta vs tors. theta energy: -125.503 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: 8 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -1401.785193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.785193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.785193 (E_RNA) where: Base-Base interactions energy: -745.379 where: short stacking energy: -483.405 Base-Backbone interact. energy: -0.277 local terms energy: -656.128874 where: bonds (distance) C4'-P energy: -149.481 bonds (distance) P-C4' energy: -157.004 flat angles C4'-P-C4' energy: -156.881 flat angles P-C4'-P energy: -93.981 tors. eta vs tors. theta energy: -98.782 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: 242 Temperature: 1.092857 Total energy: -1147.754093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.754093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.754093 (E_RNA) where: Base-Base interactions energy: -567.231 where: short stacking energy: -374.293 Base-Backbone interact. energy: 0.393 local terms energy: -580.916788 where: bonds (distance) C4'-P energy: -148.993 bonds (distance) P-C4' energy: -148.978 flat angles C4'-P-C4' energy: -144.225 flat angles P-C4'-P energy: -77.489 tors. eta vs tors. theta energy: -61.231 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: 1 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -901.568814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.568814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.568814 (E_RNA) where: Base-Base interactions energy: -406.507 where: short stacking energy: -246.690 Base-Backbone interact. energy: 1.556 local terms energy: -496.618089 where: bonds (distance) C4'-P energy: -130.165 bonds (distance) P-C4' energy: -139.572 flat angles C4'-P-C4' energy: -119.449 flat angles P-C4'-P energy: -82.558 tors. eta vs tors. theta energy: -24.874 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: 3 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -666.173774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.173774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.173774 (E_RNA) where: Base-Base interactions energy: -216.267 where: short stacking energy: -180.238 Base-Backbone interact. energy: 1.278 local terms energy: -451.184453 where: bonds (distance) C4'-P energy: -138.567 bonds (distance) P-C4' energy: -150.968 flat angles C4'-P-C4' energy: -122.168 flat angles P-C4'-P energy: -51.290 tors. eta vs tors. theta energy: 11.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -598.271216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.271216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.271216 (E_RNA) where: Base-Base interactions energy: -184.344 where: short stacking energy: -154.895 Base-Backbone interact. energy: 0.123 local terms energy: -414.050651 where: bonds (distance) C4'-P energy: -126.871 bonds (distance) P-C4' energy: -148.698 flat angles C4'-P-C4' energy: -95.049 flat angles P-C4'-P energy: -73.026 tors. eta vs tors. theta energy: 29.593 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: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -550.228432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.228432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.228432 (E_RNA) where: Base-Base interactions energy: -162.303 where: short stacking energy: -141.439 Base-Backbone interact. energy: -1.336 local terms energy: -386.588710 where: bonds (distance) C4'-P energy: -138.839 bonds (distance) P-C4' energy: -123.456 flat angles C4'-P-C4' energy: -99.456 flat angles P-C4'-P energy: -64.132 tors. eta vs tors. theta energy: 39.294 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: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2024.787847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.787847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.787847 (E_RNA) where: Base-Base interactions energy: -1271.737 where: short stacking energy: -627.457 Base-Backbone interact. energy: 0.809 local terms energy: -753.860258 where: bonds (distance) C4'-P energy: -153.472 bonds (distance) P-C4' energy: -178.925 flat angles C4'-P-C4' energy: -167.866 flat angles P-C4'-P energy: -102.108 tors. eta vs tors. theta energy: -151.489 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: 7 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -1851.487185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.487185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.487185 (E_RNA) where: Base-Base interactions energy: -1146.211 where: short stacking energy: -586.597 Base-Backbone interact. energy: -4.609 local terms energy: -700.666611 where: bonds (distance) C4'-P energy: -153.601 bonds (distance) P-C4' energy: -161.816 flat angles C4'-P-C4' energy: -141.472 flat angles P-C4'-P energy: -98.212 tors. eta vs tors. theta energy: -145.565 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: 8 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -1430.982020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.982020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.982020 (E_RNA) where: Base-Base interactions energy: -762.236 where: short stacking energy: -468.748 Base-Backbone interact. energy: -0.479 local terms energy: -668.267302 where: bonds (distance) C4'-P energy: -159.629 bonds (distance) P-C4' energy: -170.430 flat angles C4'-P-C4' energy: -138.855 flat angles P-C4'-P energy: -93.978 tors. eta vs tors. theta energy: -105.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -1184.229649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.229649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.229649 (E_RNA) where: Base-Base interactions energy: -601.757 where: short stacking energy: -403.837 Base-Backbone interact. energy: 5.402 local terms energy: -587.874561 where: bonds (distance) C4'-P energy: -139.400 bonds (distance) P-C4' energy: -141.024 flat angles C4'-P-C4' energy: -143.058 flat angles P-C4'-P energy: -84.888 tors. eta vs tors. theta energy: -79.504 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: 1 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -952.855375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.855375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.855375 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -302.374 Base-Backbone interact. energy: 0.535 local terms energy: -535.177718 where: bonds (distance) C4'-P energy: -139.822 bonds (distance) P-C4' energy: -141.462 flat angles C4'-P-C4' energy: -147.696 flat angles P-C4'-P energy: -71.077 tors. eta vs tors. theta energy: -35.121 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: 3 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -711.462677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.462677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.462677 (E_RNA) where: Base-Base interactions energy: -250.427 where: short stacking energy: -220.556 Base-Backbone interact. energy: -0.558 local terms energy: -460.478029 where: bonds (distance) C4'-P energy: -128.853 bonds (distance) P-C4' energy: -141.736 flat angles C4'-P-C4' energy: -120.686 flat angles P-C4'-P energy: -76.359 tors. eta vs tors. theta energy: 7.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -659.793418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.793418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.793418 (E_RNA) where: Base-Base interactions energy: -260.395 where: short stacking energy: -218.028 Base-Backbone interact. energy: -0.600 local terms energy: -398.797947 where: bonds (distance) C4'-P energy: -132.381 bonds (distance) P-C4' energy: -130.867 flat angles C4'-P-C4' energy: -101.544 flat angles P-C4'-P energy: -56.894 tors. eta vs tors. theta energy: 22.888 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: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -564.103071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.103071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.103071 (E_RNA) where: Base-Base interactions energy: -158.642 where: short stacking energy: -136.131 Base-Backbone interact. energy: -0.547 local terms energy: -404.914633 where: bonds (distance) C4'-P energy: -144.828 bonds (distance) P-C4' energy: -152.837 flat angles C4'-P-C4' energy: -88.394 flat angles P-C4'-P energy: -51.870 tors. eta vs tors. theta energy: 33.014 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: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2023.296700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.296700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.296700 (E_RNA) where: Base-Base interactions energy: -1255.717 where: short stacking energy: -601.311 Base-Backbone interact. energy: -3.558 local terms energy: -764.021417 where: bonds (distance) C4'-P energy: -151.417 bonds (distance) P-C4' energy: -179.284 flat angles C4'-P-C4' energy: -171.737 flat angles P-C4'-P energy: -106.884 tors. eta vs tors. theta energy: -154.699 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: 7 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -1859.934011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.934011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.934011 (E_RNA) where: Base-Base interactions energy: -1158.739 where: short stacking energy: -596.742 Base-Backbone interact. energy: -3.652 local terms energy: -697.542959 where: bonds (distance) C4'-P energy: -142.744 bonds (distance) P-C4' energy: -145.623 flat angles C4'-P-C4' energy: -161.666 flat angles P-C4'-P energy: -109.602 tors. eta vs tors. theta energy: -137.908 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: 8 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -1427.125349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.125349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.125349 (E_RNA) where: Base-Base interactions energy: -797.832 where: short stacking energy: -488.927 Base-Backbone interact. energy: -3.871 local terms energy: -625.421890 where: bonds (distance) C4'-P energy: -138.911 bonds (distance) P-C4' energy: -153.533 flat angles C4'-P-C4' energy: -138.584 flat angles P-C4'-P energy: -88.334 tors. eta vs tors. theta energy: -106.060 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: 244 Temperature: 1.092857 Total energy: -1107.245048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.245048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.245048 (E_RNA) where: Base-Base interactions energy: -527.702 where: short stacking energy: -368.826 Base-Backbone interact. energy: 0.492 local terms energy: -580.034409 where: bonds (distance) C4'-P energy: -133.295 bonds (distance) P-C4' energy: -154.230 flat angles C4'-P-C4' energy: -135.815 flat angles P-C4'-P energy: -93.454 tors. eta vs tors. theta energy: -63.240 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: 1 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -971.536348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.536348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.536348 (E_RNA) where: Base-Base interactions energy: -411.588 where: short stacking energy: -303.752 Base-Backbone interact. energy: -0.554 local terms energy: -559.394816 where: bonds (distance) C4'-P energy: -161.207 bonds (distance) P-C4' energy: -157.080 flat angles C4'-P-C4' energy: -118.444 flat angles P-C4'-P energy: -83.627 tors. eta vs tors. theta energy: -39.036 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: 3 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -695.519650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.519650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.519650 (E_RNA) where: Base-Base interactions energy: -227.920 where: short stacking energy: -194.571 Base-Backbone interact. energy: -2.166 local terms energy: -465.433577 where: bonds (distance) C4'-P energy: -137.731 bonds (distance) P-C4' energy: -150.980 flat angles C4'-P-C4' energy: -128.868 flat angles P-C4'-P energy: -70.897 tors. eta vs tors. theta energy: 23.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -611.044990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.044990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.044990 (E_RNA) where: Base-Base interactions energy: -213.244 where: short stacking energy: -189.540 Base-Backbone interact. energy: 0.342 local terms energy: -398.142274 where: bonds (distance) C4'-P energy: -122.522 bonds (distance) P-C4' energy: -138.736 flat angles C4'-P-C4' energy: -93.598 flat angles P-C4'-P energy: -61.730 tors. eta vs tors. theta energy: 18.445 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: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -551.591581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.591581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.591581 (E_RNA) where: Base-Base interactions energy: -180.075 where: short stacking energy: -143.602 Base-Backbone interact. energy: 4.850 local terms energy: -376.366856 where: bonds (distance) C4'-P energy: -120.364 bonds (distance) P-C4' energy: -142.199 flat angles C4'-P-C4' energy: -94.823 flat angles P-C4'-P energy: -58.249 tors. eta vs tors. theta energy: 39.267 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: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2020.255506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.255506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.255506 (E_RNA) where: Base-Base interactions energy: -1268.538 where: short stacking energy: -614.223 Base-Backbone interact. energy: 2.236 local terms energy: -753.954091 where: bonds (distance) C4'-P energy: -155.699 bonds (distance) P-C4' energy: -164.887 flat angles C4'-P-C4' energy: -177.062 flat angles P-C4'-P energy: -99.298 tors. eta vs tors. theta energy: -157.008 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: 7 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -1875.755893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.755893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.755893 (E_RNA) where: Base-Base interactions energy: -1153.516 where: short stacking energy: -558.045 Base-Backbone interact. energy: -1.373 local terms energy: -720.866551 where: bonds (distance) C4'-P energy: -158.617 bonds (distance) P-C4' energy: -159.918 flat angles C4'-P-C4' energy: -154.510 flat angles P-C4'-P energy: -103.162 tors. eta vs tors. theta energy: -144.659 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: 8 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -1423.993434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.993434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.993434 (E_RNA) where: Base-Base interactions energy: -803.218 where: short stacking energy: -473.426 Base-Backbone interact. energy: 5.628 local terms energy: -626.403614 where: bonds (distance) C4'-P energy: -130.816 bonds (distance) P-C4' energy: -160.992 flat angles C4'-P-C4' energy: -148.886 flat angles P-C4'-P energy: -89.315 tors. eta vs tors. theta energy: -96.394 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: 245 Temperature: 1.092857 Total energy: -1134.912633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.912633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.912633 (E_RNA) where: Base-Base interactions energy: -580.141 where: short stacking energy: -355.503 Base-Backbone interact. energy: -3.630 local terms energy: -551.141098 where: bonds (distance) C4'-P energy: -128.119 bonds (distance) P-C4' energy: -141.622 flat angles C4'-P-C4' energy: -159.030 flat angles P-C4'-P energy: -55.246 tors. eta vs tors. theta energy: -67.124 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: 1 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -944.036547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.036547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.036547 (E_RNA) where: Base-Base interactions energy: -388.120 where: short stacking energy: -288.113 Base-Backbone interact. energy: 3.546 local terms energy: -559.462609 where: bonds (distance) C4'-P energy: -156.708 bonds (distance) P-C4' energy: -168.787 flat angles C4'-P-C4' energy: -132.599 flat angles P-C4'-P energy: -79.006 tors. eta vs tors. theta energy: -22.363 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: 5 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -669.209183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.209183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.209183 (E_RNA) where: Base-Base interactions energy: -217.994 where: short stacking energy: -184.978 Base-Backbone interact. energy: -1.063 local terms energy: -450.152264 where: bonds (distance) C4'-P energy: -146.983 bonds (distance) P-C4' energy: -135.737 flat angles C4'-P-C4' energy: -128.139 flat angles P-C4'-P energy: -69.491 tors. eta vs tors. theta energy: 30.198 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: 3 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -613.130921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.130921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.130921 (E_RNA) where: Base-Base interactions energy: -195.140 where: short stacking energy: -160.243 Base-Backbone interact. energy: 4.249 local terms energy: -422.240173 where: bonds (distance) C4'-P energy: -137.340 bonds (distance) P-C4' energy: -163.303 flat angles C4'-P-C4' energy: -100.214 flat angles P-C4'-P energy: -59.677 tors. eta vs tors. theta energy: 38.294 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: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -527.036949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.036949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.036949 (E_RNA) where: Base-Base interactions energy: -158.996 where: short stacking energy: -122.241 Base-Backbone interact. energy: 0.856 local terms energy: -368.896941 where: bonds (distance) C4'-P energy: -132.505 bonds (distance) P-C4' energy: -140.716 flat angles C4'-P-C4' energy: -91.973 flat angles P-C4'-P energy: -47.370 tors. eta vs tors. theta energy: 43.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1989.520648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.520648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.520648 (E_RNA) where: Base-Base interactions energy: -1213.587 where: short stacking energy: -597.415 Base-Backbone interact. energy: -1.131 local terms energy: -774.803434 where: bonds (distance) C4'-P energy: -157.120 bonds (distance) P-C4' energy: -172.859 flat angles C4'-P-C4' energy: -173.600 flat angles P-C4'-P energy: -120.335 tors. eta vs tors. theta energy: -150.889 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: 7 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -1901.689408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.689408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.689408 (E_RNA) where: Base-Base interactions energy: -1157.236 where: short stacking energy: -588.948 Base-Backbone interact. energy: -3.245 local terms energy: -741.208668 where: bonds (distance) C4'-P energy: -144.890 bonds (distance) P-C4' energy: -177.900 flat angles C4'-P-C4' energy: -155.870 flat angles P-C4'-P energy: -111.372 tors. eta vs tors. theta energy: -151.176 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: 8 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -1423.163616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.163616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.163616 (E_RNA) where: Base-Base interactions energy: -792.706 where: short stacking energy: -479.281 Base-Backbone interact. energy: -0.261 local terms energy: -630.196654 where: bonds (distance) C4'-P energy: -143.826 bonds (distance) P-C4' energy: -151.455 flat angles C4'-P-C4' energy: -150.656 flat angles P-C4'-P energy: -96.753 tors. eta vs tors. theta energy: -87.507 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: 246 Temperature: 1.092857 Total energy: -1149.607271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.607271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.607271 (E_RNA) where: Base-Base interactions energy: -619.766 where: short stacking energy: -398.522 Base-Backbone interact. energy: 3.398 local terms energy: -533.239394 where: bonds (distance) C4'-P energy: -142.634 bonds (distance) P-C4' energy: -125.177 flat angles C4'-P-C4' energy: -132.357 flat angles P-C4'-P energy: -84.785 tors. eta vs tors. theta energy: -48.286 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: 1 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -899.051722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.051722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.051722 (E_RNA) where: Base-Base interactions energy: -370.725 where: short stacking energy: -265.791 Base-Backbone interact. energy: 1.778 local terms energy: -530.105500 where: bonds (distance) C4'-P energy: -153.945 bonds (distance) P-C4' energy: -149.132 flat angles C4'-P-C4' energy: -128.981 flat angles P-C4'-P energy: -90.745 tors. eta vs tors. theta energy: -7.303 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: 5 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -707.601784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.601784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.601784 (E_RNA) where: Base-Base interactions energy: -265.203 where: short stacking energy: -214.026 Base-Backbone interact. energy: 2.189 local terms energy: -444.587377 where: bonds (distance) C4'-P energy: -117.026 bonds (distance) P-C4' energy: -151.959 flat angles C4'-P-C4' energy: -104.746 flat angles P-C4'-P energy: -82.342 tors. eta vs tors. theta energy: 11.485 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: 3 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -627.298706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.298706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.298706 (E_RNA) where: Base-Base interactions energy: -206.332 where: short stacking energy: -193.712 Base-Backbone interact. energy: 1.082 local terms energy: -422.048494 where: bonds (distance) C4'-P energy: -133.285 bonds (distance) P-C4' energy: -133.827 flat angles C4'-P-C4' energy: -103.373 flat angles P-C4'-P energy: -69.701 tors. eta vs tors. theta energy: 18.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -585.184033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.184033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.184033 (E_RNA) where: Base-Base interactions energy: -163.179 where: short stacking energy: -149.015 Base-Backbone interact. energy: 6.454 local terms energy: -428.458816 where: bonds (distance) C4'-P energy: -144.385 bonds (distance) P-C4' energy: -133.612 flat angles C4'-P-C4' energy: -98.284 flat angles P-C4'-P energy: -66.857 tors. eta vs tors. theta energy: 14.680 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: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2002.817248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.817248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.817248 (E_RNA) where: Base-Base interactions energy: -1252.909 where: short stacking energy: -614.350 Base-Backbone interact. energy: -3.877 local terms energy: -746.030371 where: bonds (distance) C4'-P energy: -153.951 bonds (distance) P-C4' energy: -153.448 flat angles C4'-P-C4' energy: -173.028 flat angles P-C4'-P energy: -116.824 tors. eta vs tors. theta energy: -148.780 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: 7 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -1897.811684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.811684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.811684 (E_RNA) where: Base-Base interactions energy: -1176.991 where: short stacking energy: -574.507 Base-Backbone interact. energy: -4.402 local terms energy: -716.418884 where: bonds (distance) C4'-P energy: -142.218 bonds (distance) P-C4' energy: -162.768 flat angles C4'-P-C4' energy: -173.303 flat angles P-C4'-P energy: -90.917 tors. eta vs tors. theta energy: -147.213 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: 8 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -1420.868631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.868631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.868631 (E_RNA) where: Base-Base interactions energy: -798.137 where: short stacking energy: -452.179 Base-Backbone interact. energy: -1.618 local terms energy: -621.114270 where: bonds (distance) C4'-P energy: -133.621 bonds (distance) P-C4' energy: -177.822 flat angles C4'-P-C4' energy: -141.218 flat angles P-C4'-P energy: -81.189 tors. eta vs tors. theta energy: -87.265 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: 247 Temperature: 1.092857 Total energy: -1129.776267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.776267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.776267 (E_RNA) where: Base-Base interactions energy: -578.059 where: short stacking energy: -382.602 Base-Backbone interact. energy: 6.563 local terms energy: -558.280547 where: bonds (distance) C4'-P energy: -124.427 bonds (distance) P-C4' energy: -140.439 flat angles C4'-P-C4' energy: -146.100 flat angles P-C4'-P energy: -89.914 tors. eta vs tors. theta energy: -57.400 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: 1 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -911.907305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.907305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.907305 (E_RNA) where: Base-Base interactions energy: -387.222 where: short stacking energy: -282.752 Base-Backbone interact. energy: -2.166 local terms energy: -522.518904 where: bonds (distance) C4'-P energy: -138.797 bonds (distance) P-C4' energy: -159.480 flat angles C4'-P-C4' energy: -127.294 flat angles P-C4'-P energy: -78.728 tors. eta vs tors. theta energy: -18.220 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: 5 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -749.180437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.180437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.180437 (E_RNA) where: Base-Base interactions energy: -286.940 where: short stacking energy: -250.935 Base-Backbone interact. energy: -1.421 local terms energy: -460.819393 where: bonds (distance) C4'-P energy: -137.956 bonds (distance) P-C4' energy: -130.556 flat angles C4'-P-C4' energy: -118.973 flat angles P-C4'-P energy: -65.367 tors. eta vs tors. theta energy: -7.968 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: 3 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -647.647069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.647069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.647069 (E_RNA) where: Base-Base interactions energy: -216.367 where: short stacking energy: -196.005 Base-Backbone interact. energy: -0.449 local terms energy: -430.831690 where: bonds (distance) C4'-P energy: -120.217 bonds (distance) P-C4' energy: -152.332 flat angles C4'-P-C4' energy: -117.196 flat angles P-C4'-P energy: -57.794 tors. eta vs tors. theta energy: 16.707 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: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -587.467018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.467018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.467018 (E_RNA) where: Base-Base interactions energy: -158.378 where: short stacking energy: -137.578 Base-Backbone interact. energy: -1.458 local terms energy: -427.631360 where: bonds (distance) C4'-P energy: -134.516 bonds (distance) P-C4' energy: -147.954 flat angles C4'-P-C4' energy: -111.038 flat angles P-C4'-P energy: -69.181 tors. eta vs tors. theta energy: 35.058 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: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2037.599011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.599011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.599011 (E_RNA) where: Base-Base interactions energy: -1297.309 where: short stacking energy: -620.587 Base-Backbone interact. energy: -1.910 local terms energy: -738.380362 where: bonds (distance) C4'-P energy: -139.105 bonds (distance) P-C4' energy: -163.930 flat angles C4'-P-C4' energy: -177.958 flat angles P-C4'-P energy: -97.001 tors. eta vs tors. theta energy: -160.386 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: 7 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -1933.896642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.896642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.896642 (E_RNA) where: Base-Base interactions energy: -1199.577 where: short stacking energy: -599.376 Base-Backbone interact. energy: -2.817 local terms energy: -731.502666 where: bonds (distance) C4'-P energy: -161.455 bonds (distance) P-C4' energy: -164.552 flat angles C4'-P-C4' energy: -156.660 flat angles P-C4'-P energy: -104.543 tors. eta vs tors. theta energy: -144.292 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: 8 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -1493.555971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.555971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.555971 (E_RNA) where: Base-Base interactions energy: -825.273 where: short stacking energy: -480.707 Base-Backbone interact. energy: -1.410 local terms energy: -666.873211 where: bonds (distance) C4'-P energy: -165.435 bonds (distance) P-C4' energy: -150.961 flat angles C4'-P-C4' energy: -153.872 flat angles P-C4'-P energy: -76.952 tors. eta vs tors. theta energy: -119.652 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: 248 Temperature: 1.092857 Total energy: -1131.655953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.655953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.655953 (E_RNA) where: Base-Base interactions energy: -537.408 where: short stacking energy: -352.396 Base-Backbone interact. energy: -2.968 local terms energy: -591.279858 where: bonds (distance) C4'-P energy: -158.622 bonds (distance) P-C4' energy: -140.281 flat angles C4'-P-C4' energy: -141.332 flat angles P-C4'-P energy: -92.289 tors. eta vs tors. theta energy: -58.756 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: 1 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -902.519564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.519564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.519564 (E_RNA) where: Base-Base interactions energy: -376.061 where: short stacking energy: -283.836 Base-Backbone interact. energy: 1.440 local terms energy: -527.899324 where: bonds (distance) C4'-P energy: -163.816 bonds (distance) P-C4' energy: -138.660 flat angles C4'-P-C4' energy: -136.177 flat angles P-C4'-P energy: -59.856 tors. eta vs tors. theta energy: -29.390 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: 5 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -737.456785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.456785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.456785 (E_RNA) where: Base-Base interactions energy: -261.981 where: short stacking energy: -222.492 Base-Backbone interact. energy: 4.423 local terms energy: -479.899327 where: bonds (distance) C4'-P energy: -162.313 bonds (distance) P-C4' energy: -146.263 flat angles C4'-P-C4' energy: -100.652 flat angles P-C4'-P energy: -67.815 tors. eta vs tors. theta energy: -2.857 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: 2 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -628.613491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.613491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.613491 (E_RNA) where: Base-Base interactions energy: -211.158 where: short stacking energy: -195.068 Base-Backbone interact. energy: 4.515 local terms energy: -421.970426 where: bonds (distance) C4'-P energy: -136.578 bonds (distance) P-C4' energy: -118.441 flat angles C4'-P-C4' energy: -121.923 flat angles P-C4'-P energy: -47.162 tors. eta vs tors. theta energy: 2.134 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: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -601.201929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.201929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.201929 (E_RNA) where: Base-Base interactions energy: -214.354 where: short stacking energy: -183.058 Base-Backbone interact. energy: 2.024 local terms energy: -388.872872 where: bonds (distance) C4'-P energy: -126.396 bonds (distance) P-C4' energy: -135.381 flat angles C4'-P-C4' energy: -121.991 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: 33.831 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: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2052.950362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.950362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.950362 (E_RNA) where: Base-Base interactions energy: -1277.096 where: short stacking energy: -616.616 Base-Backbone interact. energy: -2.036 local terms energy: -773.818587 where: bonds (distance) C4'-P energy: -158.389 bonds (distance) P-C4' energy: -191.829 flat angles C4'-P-C4' energy: -152.705 flat angles P-C4'-P energy: -117.666 tors. eta vs tors. theta energy: -153.230 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: 7 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -1907.522965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.522965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.522965 (E_RNA) where: Base-Base interactions energy: -1206.066 where: short stacking energy: -602.003 Base-Backbone interact. energy: -5.190 local terms energy: -696.267249 where: bonds (distance) C4'-P energy: -147.576 bonds (distance) P-C4' energy: -150.208 flat angles C4'-P-C4' energy: -160.911 flat angles P-C4'-P energy: -94.261 tors. eta vs tors. theta energy: -143.311 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: 8 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -1526.233962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.233962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.233962 (E_RNA) where: Base-Base interactions energy: -875.357 where: short stacking energy: -527.451 Base-Backbone interact. energy: -2.861 local terms energy: -648.015511 where: bonds (distance) C4'-P energy: -128.082 bonds (distance) P-C4' energy: -150.092 flat angles C4'-P-C4' energy: -166.237 flat angles P-C4'-P energy: -101.375 tors. eta vs tors. theta energy: -102.230 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: 249 Temperature: 1.092857 Total energy: -1135.825815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.825815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.825815 (E_RNA) where: Base-Base interactions energy: -542.099 where: short stacking energy: -398.058 Base-Backbone interact. energy: -4.540 local terms energy: -589.186348 where: bonds (distance) C4'-P energy: -137.347 bonds (distance) P-C4' energy: -152.704 flat angles C4'-P-C4' energy: -128.419 flat angles P-C4'-P energy: -91.030 tors. eta vs tors. theta energy: -79.686 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: 1 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -830.635359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.635359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.635359 (E_RNA) where: Base-Base interactions energy: -337.595 where: short stacking energy: -231.582 Base-Backbone interact. energy: -0.746 local terms energy: -492.293726 where: bonds (distance) C4'-P energy: -145.207 bonds (distance) P-C4' energy: -134.182 flat angles C4'-P-C4' energy: -136.267 flat angles P-C4'-P energy: -82.813 tors. eta vs tors. theta energy: 6.175 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: 5 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -722.297089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.297089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.297089 (E_RNA) where: Base-Base interactions energy: -234.637 where: short stacking energy: -209.957 Base-Backbone interact. energy: -0.710 local terms energy: -486.949988 where: bonds (distance) C4'-P energy: -150.786 bonds (distance) P-C4' energy: -144.493 flat angles C4'-P-C4' energy: -130.922 flat angles P-C4'-P energy: -60.561 tors. eta vs tors. theta energy: -0.188 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: 2 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -645.183649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.183649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.183649 (E_RNA) where: Base-Base interactions energy: -229.364 where: short stacking energy: -187.367 Base-Backbone interact. energy: 6.141 local terms energy: -421.960550 where: bonds (distance) C4'-P energy: -144.237 bonds (distance) P-C4' energy: -124.375 flat angles C4'-P-C4' energy: -102.023 flat angles P-C4'-P energy: -70.999 tors. eta vs tors. theta energy: 19.673 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: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -527.356808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.356808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.356808 (E_RNA) where: Base-Base interactions energy: -178.013 where: short stacking energy: -163.006 Base-Backbone interact. energy: 0.629 local terms energy: -349.972483 where: bonds (distance) C4'-P energy: -98.352 bonds (distance) P-C4' energy: -115.938 flat angles C4'-P-C4' energy: -95.333 flat angles P-C4'-P energy: -68.451 tors. eta vs tors. theta energy: 28.101 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: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2082.140673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.140673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.140673 (E_RNA) where: Base-Base interactions energy: -1306.149 where: short stacking energy: -628.675 Base-Backbone interact. energy: -2.202 local terms energy: -773.788975 where: bonds (distance) C4'-P energy: -155.347 bonds (distance) P-C4' energy: -161.943 flat angles C4'-P-C4' energy: -170.476 flat angles P-C4'-P energy: -126.190 tors. eta vs tors. theta energy: -159.833 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: 7 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -1884.265422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.265422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.265422 (E_RNA) where: Base-Base interactions energy: -1164.745 where: short stacking energy: -572.121 Base-Backbone interact. energy: -2.988 local terms energy: -716.532293 where: bonds (distance) C4'-P energy: -153.643 bonds (distance) P-C4' energy: -150.185 flat angles C4'-P-C4' energy: -156.711 flat angles P-C4'-P energy: -103.687 tors. eta vs tors. theta energy: -152.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -1524.828557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.828557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.828557 (E_RNA) where: Base-Base interactions energy: -852.331 where: short stacking energy: -499.613 Base-Backbone interact. energy: -2.350 local terms energy: -670.147960 where: bonds (distance) C4'-P energy: -144.480 bonds (distance) P-C4' energy: -164.959 flat angles C4'-P-C4' energy: -150.234 flat angles P-C4'-P energy: -93.977 tors. eta vs tors. theta energy: -116.498 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: 250 Temperature: 1.092857 Total energy: -1111.283577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.283577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.283577 (E_RNA) where: Base-Base interactions energy: -528.198 where: short stacking energy: -351.144 Base-Backbone interact. energy: -1.663 local terms energy: -581.422673 where: bonds (distance) C4'-P energy: -143.620 bonds (distance) P-C4' energy: -145.738 flat angles C4'-P-C4' energy: -153.758 flat angles P-C4'-P energy: -81.146 tors. eta vs tors. theta energy: -57.161 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: 1 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -897.314281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.314281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.314281 (E_RNA) where: Base-Base interactions energy: -357.870 where: short stacking energy: -256.938 Base-Backbone interact. energy: -2.657 local terms energy: -536.787109 where: bonds (distance) C4'-P energy: -140.583 bonds (distance) P-C4' energy: -147.072 flat angles C4'-P-C4' energy: -136.141 flat angles P-C4'-P energy: -87.845 tors. eta vs tors. theta energy: -25.146 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: 5 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -737.946885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.946885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.946885 (E_RNA) where: Base-Base interactions energy: -277.963 where: short stacking energy: -218.506 Base-Backbone interact. energy: -4.978 local terms energy: -455.005554 where: bonds (distance) C4'-P energy: -129.727 bonds (distance) P-C4' energy: -135.838 flat angles C4'-P-C4' energy: -102.330 flat angles P-C4'-P energy: -91.437 tors. eta vs tors. theta energy: 4.326 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: 2 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -666.771435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.771435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.771435 (E_RNA) where: Base-Base interactions energy: -236.000 where: short stacking energy: -182.722 Base-Backbone interact. energy: 3.444 local terms energy: -434.215073 where: bonds (distance) C4'-P energy: -136.296 bonds (distance) P-C4' energy: -147.201 flat angles C4'-P-C4' energy: -109.017 flat angles P-C4'-P energy: -57.122 tors. eta vs tors. theta energy: 15.421 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: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -598.775630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.775630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.775630 (E_RNA) where: Base-Base interactions energy: -186.164 where: short stacking energy: -155.921 Base-Backbone interact. energy: 0.167 local terms energy: -412.778534 where: bonds (distance) C4'-P energy: -120.997 bonds (distance) P-C4' energy: -125.494 flat angles C4'-P-C4' energy: -137.640 flat angles P-C4'-P energy: -46.044 tors. eta vs tors. theta energy: 17.396 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: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2099.070622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.070622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.070622 (E_RNA) where: Base-Base interactions energy: -1317.669 where: short stacking energy: -652.678 Base-Backbone interact. energy: -2.585 local terms energy: -778.816567 where: bonds (distance) C4'-P energy: -156.995 bonds (distance) P-C4' energy: -165.142 flat angles C4'-P-C4' energy: -175.016 flat angles P-C4'-P energy: -112.724 tors. eta vs tors. theta energy: -168.939 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: 7 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -1847.407770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.407770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.407770 (E_RNA) where: Base-Base interactions energy: -1137.408 where: short stacking energy: -582.284 Base-Backbone interact. energy: -0.552 local terms energy: -709.448131 where: bonds (distance) C4'-P energy: -155.564 bonds (distance) P-C4' energy: -155.514 flat angles C4'-P-C4' energy: -163.262 flat angles P-C4'-P energy: -91.813 tors. eta vs tors. theta energy: -143.294 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: 8 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -1510.480329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.480329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.480329 (E_RNA) where: Base-Base interactions energy: -839.780 where: short stacking energy: -495.920 Base-Backbone interact. energy: -0.055 local terms energy: -670.645397 where: bonds (distance) C4'-P energy: -144.685 bonds (distance) P-C4' energy: -152.028 flat angles C4'-P-C4' energy: -152.950 flat angles P-C4'-P energy: -107.042 tors. eta vs tors. theta energy: -113.941 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: 251 Temperature: 1.092857 Total energy: -1115.458179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.458179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.458179 (E_RNA) where: Base-Base interactions energy: -530.832 where: short stacking energy: -345.721 Base-Backbone interact. energy: 5.598 local terms energy: -590.224193 where: bonds (distance) C4'-P energy: -136.394 bonds (distance) P-C4' energy: -141.657 flat angles C4'-P-C4' energy: -148.411 flat angles P-C4'-P energy: -98.619 tors. eta vs tors. theta energy: -65.144 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: 1 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -892.214060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.214060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.214060 (E_RNA) where: Base-Base interactions energy: -377.622 where: short stacking energy: -292.792 Base-Backbone interact. energy: 2.643 local terms energy: -517.235218 where: bonds (distance) C4'-P energy: -144.359 bonds (distance) P-C4' energy: -151.216 flat angles C4'-P-C4' energy: -126.620 flat angles P-C4'-P energy: -66.642 tors. eta vs tors. theta energy: -28.399 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: 5 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -669.595211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.595211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.595211 (E_RNA) where: Base-Base interactions energy: -253.037 where: short stacking energy: -206.863 Base-Backbone interact. energy: 1.785 local terms energy: -418.343566 where: bonds (distance) C4'-P energy: -137.120 bonds (distance) P-C4' energy: -133.158 flat angles C4'-P-C4' energy: -103.287 flat angles P-C4'-P energy: -84.138 tors. eta vs tors. theta energy: 39.360 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: 2 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -615.823193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.823193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.823193 (E_RNA) where: Base-Base interactions energy: -192.865 where: short stacking energy: -159.482 Base-Backbone interact. energy: -1.521 local terms energy: -421.436962 where: bonds (distance) C4'-P energy: -132.429 bonds (distance) P-C4' energy: -147.838 flat angles C4'-P-C4' energy: -137.575 flat angles P-C4'-P energy: -42.694 tors. eta vs tors. theta energy: 39.099 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: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -598.148480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.148480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.148480 (E_RNA) where: Base-Base interactions energy: -181.450 where: short stacking energy: -172.449 Base-Backbone interact. energy: 5.317 local terms energy: -422.015056 where: bonds (distance) C4'-P energy: -126.117 bonds (distance) P-C4' energy: -134.992 flat angles C4'-P-C4' energy: -115.192 flat angles P-C4'-P energy: -64.088 tors. eta vs tors. theta energy: 18.374 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: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2086.287479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.287479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.287479 (E_RNA) where: Base-Base interactions energy: -1316.614 where: short stacking energy: -651.391 Base-Backbone interact. energy: -0.884 local terms energy: -768.789349 where: bonds (distance) C4'-P energy: -147.969 bonds (distance) P-C4' energy: -173.645 flat angles C4'-P-C4' energy: -170.112 flat angles P-C4'-P energy: -116.267 tors. eta vs tors. theta energy: -160.795 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: 7 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -1938.409657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.409657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.409657 (E_RNA) where: Base-Base interactions energy: -1175.337 where: short stacking energy: -573.071 Base-Backbone interact. energy: -5.123 local terms energy: -757.950038 where: bonds (distance) C4'-P energy: -155.175 bonds (distance) P-C4' energy: -178.920 flat angles C4'-P-C4' energy: -173.462 flat angles P-C4'-P energy: -112.024 tors. eta vs tors. theta energy: -138.369 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: 8 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -1516.431715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.431715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.431715 (E_RNA) where: Base-Base interactions energy: -847.923 where: short stacking energy: -484.845 Base-Backbone interact. energy: -2.169 local terms energy: -666.339480 where: bonds (distance) C4'-P energy: -129.096 bonds (distance) P-C4' energy: -154.080 flat angles C4'-P-C4' energy: -166.577 flat angles P-C4'-P energy: -86.920 tors. eta vs tors. theta energy: -129.666 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: 252 Temperature: 1.092857 Total energy: -1118.667184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.667184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.667184 (E_RNA) where: Base-Base interactions energy: -523.899 where: short stacking energy: -349.916 Base-Backbone interact. energy: 0.044 local terms energy: -594.812529 where: bonds (distance) C4'-P energy: -148.200 bonds (distance) P-C4' energy: -161.635 flat angles C4'-P-C4' energy: -138.129 flat angles P-C4'-P energy: -91.978 tors. eta vs tors. theta energy: -54.870 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: 1 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -885.037114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.037114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.037114 (E_RNA) where: Base-Base interactions energy: -378.160 where: short stacking energy: -272.748 Base-Backbone interact. energy: -0.823 local terms energy: -506.054028 where: bonds (distance) C4'-P energy: -144.718 bonds (distance) P-C4' energy: -137.780 flat angles C4'-P-C4' energy: -132.197 flat angles P-C4'-P energy: -74.775 tors. eta vs tors. theta energy: -16.584 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: 5 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -688.218214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.218214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.218214 (E_RNA) where: Base-Base interactions energy: -262.349 where: short stacking energy: -204.029 Base-Backbone interact. energy: 0.149 local terms energy: -426.018094 where: bonds (distance) C4'-P energy: -150.415 bonds (distance) P-C4' energy: -109.700 flat angles C4'-P-C4' energy: -128.642 flat angles P-C4'-P energy: -62.107 tors. eta vs tors. theta energy: 24.846 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: 2 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -609.853096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.853096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.853096 (E_RNA) where: Base-Base interactions energy: -218.201 where: short stacking energy: -192.780 Base-Backbone interact. energy: -1.098 local terms energy: -390.553775 where: bonds (distance) C4'-P energy: -109.324 bonds (distance) P-C4' energy: -140.217 flat angles C4'-P-C4' energy: -110.196 flat angles P-C4'-P energy: -64.971 tors. eta vs tors. theta energy: 34.155 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: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -511.679764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.679764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.679764 (E_RNA) where: Base-Base interactions energy: -158.679 where: short stacking energy: -128.827 Base-Backbone interact. energy: 0.108 local terms energy: -353.109428 where: bonds (distance) C4'-P energy: -104.944 bonds (distance) P-C4' energy: -149.666 flat angles C4'-P-C4' energy: -99.519 flat angles P-C4'-P energy: -55.816 tors. eta vs tors. theta energy: 56.836 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: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2051.101706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.101706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.101706 (E_RNA) where: Base-Base interactions energy: -1295.656 where: short stacking energy: -605.146 Base-Backbone interact. energy: -2.299 local terms energy: -753.146870 where: bonds (distance) C4'-P energy: -157.527 bonds (distance) P-C4' energy: -173.859 flat angles C4'-P-C4' energy: -167.778 flat angles P-C4'-P energy: -99.938 tors. eta vs tors. theta energy: -154.045 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: 7 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -1851.159684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.159684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.159684 (E_RNA) where: Base-Base interactions energy: -1138.259 where: short stacking energy: -550.792 Base-Backbone interact. energy: -1.749 local terms energy: -711.151900 where: bonds (distance) C4'-P energy: -142.268 bonds (distance) P-C4' energy: -168.597 flat angles C4'-P-C4' energy: -155.882 flat angles P-C4'-P energy: -101.576 tors. eta vs tors. theta energy: -142.829 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: 8 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -1486.680410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.680410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.680410 (E_RNA) where: Base-Base interactions energy: -801.647 where: short stacking energy: -480.407 Base-Backbone interact. energy: -2.178 local terms energy: -682.855036 where: bonds (distance) C4'-P energy: -146.641 bonds (distance) P-C4' energy: -156.011 flat angles C4'-P-C4' energy: -157.093 flat angles P-C4'-P energy: -102.905 tors. eta vs tors. theta energy: -120.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -1119.462563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.462563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.462563 (E_RNA) where: Base-Base interactions energy: -557.513 where: short stacking energy: -363.158 Base-Backbone interact. energy: 3.589 local terms energy: -565.538833 where: bonds (distance) C4'-P energy: -133.861 bonds (distance) P-C4' energy: -140.858 flat angles C4'-P-C4' energy: -152.537 flat angles P-C4'-P energy: -76.848 tors. eta vs tors. theta energy: -61.434 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: 1 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -920.246123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.246123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.246123 (E_RNA) where: Base-Base interactions energy: -392.708 where: short stacking energy: -292.483 Base-Backbone interact. energy: 0.552 local terms energy: -528.089712 where: bonds (distance) C4'-P energy: -130.245 bonds (distance) P-C4' energy: -150.118 flat angles C4'-P-C4' energy: -120.345 flat angles P-C4'-P energy: -91.660 tors. eta vs tors. theta energy: -35.721 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: 5 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -737.310451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.310451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.310451 (E_RNA) where: Base-Base interactions energy: -312.044 where: short stacking energy: -243.765 Base-Backbone interact. energy: 10.093 local terms energy: -435.359525 where: bonds (distance) C4'-P energy: -117.333 bonds (distance) P-C4' energy: -141.397 flat angles C4'-P-C4' energy: -128.039 flat angles P-C4'-P energy: -60.080 tors. eta vs tors. theta energy: 11.489 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: 2 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -629.444631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.444631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.444631 (E_RNA) where: Base-Base interactions energy: -212.670 where: short stacking energy: -185.597 Base-Backbone interact. energy: -0.776 local terms energy: -415.998728 where: bonds (distance) C4'-P energy: -127.845 bonds (distance) P-C4' energy: -132.955 flat angles C4'-P-C4' energy: -121.439 flat angles P-C4'-P energy: -66.617 tors. eta vs tors. theta energy: 32.857 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: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -539.066185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.066185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.066185 (E_RNA) where: Base-Base interactions energy: -170.511 where: short stacking energy: -165.253 Base-Backbone interact. energy: 0.004 local terms energy: -368.558320 where: bonds (distance) C4'-P energy: -105.000 bonds (distance) P-C4' energy: -129.678 flat angles C4'-P-C4' energy: -104.379 flat angles P-C4'-P energy: -56.666 tors. eta vs tors. theta energy: 27.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2080.933333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.933333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.933333 (E_RNA) where: Base-Base interactions energy: -1324.756 where: short stacking energy: -652.323 Base-Backbone interact. energy: -4.236 local terms energy: -751.940895 where: bonds (distance) C4'-P energy: -154.508 bonds (distance) P-C4' energy: -156.637 flat angles C4'-P-C4' energy: -165.851 flat angles P-C4'-P energy: -98.855 tors. eta vs tors. theta energy: -176.090 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: 7 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -1880.353758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.353758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.353758 (E_RNA) where: Base-Base interactions energy: -1147.215 where: short stacking energy: -575.062 Base-Backbone interact. energy: -0.565 local terms energy: -732.574281 where: bonds (distance) C4'-P energy: -149.843 bonds (distance) P-C4' energy: -178.596 flat angles C4'-P-C4' energy: -179.164 flat angles P-C4'-P energy: -87.972 tors. eta vs tors. theta energy: -136.999 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: 8 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -1461.961840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.961840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.961840 (E_RNA) where: Base-Base interactions energy: -793.231 where: short stacking energy: -467.580 Base-Backbone interact. energy: 2.823 local terms energy: -671.553691 where: bonds (distance) C4'-P energy: -143.923 bonds (distance) P-C4' energy: -164.024 flat angles C4'-P-C4' energy: -159.199 flat angles P-C4'-P energy: -105.911 tors. eta vs tors. theta energy: -98.497 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: 254 Temperature: 1.092857 Total energy: -1156.842171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.842171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.842171 (E_RNA) where: Base-Base interactions energy: -554.797 where: short stacking energy: -366.401 Base-Backbone interact. energy: -2.618 local terms energy: -599.427130 where: bonds (distance) C4'-P energy: -160.445 bonds (distance) P-C4' energy: -129.044 flat angles C4'-P-C4' energy: -152.411 flat angles P-C4'-P energy: -89.395 tors. eta vs tors. theta energy: -68.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -854.875472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.875472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.875472 (E_RNA) where: Base-Base interactions energy: -367.089 where: short stacking energy: -274.857 Base-Backbone interact. energy: 4.492 local terms energy: -492.278593 where: bonds (distance) C4'-P energy: -132.403 bonds (distance) P-C4' energy: -157.120 flat angles C4'-P-C4' energy: -119.114 flat angles P-C4'-P energy: -67.118 tors. eta vs tors. theta energy: -16.525 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: 1 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -877.201250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.201250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.201250 (E_RNA) where: Base-Base interactions energy: -361.280 where: short stacking energy: -278.993 Base-Backbone interact. energy: 2.340 local terms energy: -518.260323 where: bonds (distance) C4'-P energy: -142.285 bonds (distance) P-C4' energy: -154.725 flat angles C4'-P-C4' energy: -124.252 flat angles P-C4'-P energy: -74.525 tors. eta vs tors. theta energy: -22.474 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: 2 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -610.125724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.125724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.125724 (E_RNA) where: Base-Base interactions energy: -191.538 where: short stacking energy: -161.374 Base-Backbone interact. energy: 0.070 local terms energy: -418.658217 where: bonds (distance) C4'-P energy: -128.307 bonds (distance) P-C4' energy: -136.606 flat angles C4'-P-C4' energy: -120.617 flat angles P-C4'-P energy: -72.474 tors. eta vs tors. theta energy: 39.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -564.824675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.824675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.824675 (E_RNA) where: Base-Base interactions energy: -186.409 where: short stacking energy: -155.017 Base-Backbone interact. energy: 0.262 local terms energy: -378.678023 where: bonds (distance) C4'-P energy: -117.221 bonds (distance) P-C4' energy: -131.449 flat angles C4'-P-C4' energy: -103.290 flat angles P-C4'-P energy: -64.349 tors. eta vs tors. theta energy: 37.630 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: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2139.811910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.811910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.811910 (E_RNA) where: Base-Base interactions energy: -1356.872 where: short stacking energy: -645.462 Base-Backbone interact. energy: -2.527 local terms energy: -780.413354 where: bonds (distance) C4'-P energy: -167.688 bonds (distance) P-C4' energy: -161.596 flat angles C4'-P-C4' energy: -176.119 flat angles P-C4'-P energy: -112.853 tors. eta vs tors. theta energy: -162.158 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: 7 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -1835.280726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.280726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.280726 (E_RNA) where: Base-Base interactions energy: -1168.766 where: short stacking energy: -568.554 Base-Backbone interact. energy: 0.824 local terms energy: -667.338775 where: bonds (distance) C4'-P energy: -126.920 bonds (distance) P-C4' energy: -146.824 flat angles C4'-P-C4' energy: -151.508 flat angles P-C4'-P energy: -109.050 tors. eta vs tors. theta energy: -133.037 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: 8 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -1460.984846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.984846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.984846 (E_RNA) where: Base-Base interactions energy: -789.750 where: short stacking energy: -439.151 Base-Backbone interact. energy: -2.689 local terms energy: -668.545734 where: bonds (distance) C4'-P energy: -157.001 bonds (distance) P-C4' energy: -134.235 flat angles C4'-P-C4' energy: -162.990 flat angles P-C4'-P energy: -110.399 tors. eta vs tors. theta energy: -103.921 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: 255 Temperature: 1.092857 Total energy: -1128.454013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.454013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.454013 (E_RNA) where: Base-Base interactions energy: -559.713 where: short stacking energy: -372.426 Base-Backbone interact. energy: 2.120 local terms energy: -570.860530 where: bonds (distance) C4'-P energy: -144.572 bonds (distance) P-C4' energy: -156.536 flat angles C4'-P-C4' energy: -143.530 flat angles P-C4'-P energy: -77.669 tors. eta vs tors. theta energy: -48.554 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: 255 Temperature: 1.157143 Total energy: -834.492314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.492314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.492314 (E_RNA) where: Base-Base interactions energy: -335.062 where: short stacking energy: -243.834 Base-Backbone interact. energy: 2.245 local terms energy: -501.675914 where: bonds (distance) C4'-P energy: -142.567 bonds (distance) P-C4' energy: -151.230 flat angles C4'-P-C4' energy: -133.347 flat angles P-C4'-P energy: -70.986 tors. eta vs tors. theta energy: -3.545 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: 1 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -829.819489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.819489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.819489 (E_RNA) where: Base-Base interactions energy: -364.913 where: short stacking energy: -246.533 Base-Backbone interact. energy: 0.389 local terms energy: -465.295990 where: bonds (distance) C4'-P energy: -120.336 bonds (distance) P-C4' energy: -135.894 flat angles C4'-P-C4' energy: -133.196 flat angles P-C4'-P energy: -65.556 tors. eta vs tors. theta energy: -10.315 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: 2 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -643.569240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.569240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.569240 (E_RNA) where: Base-Base interactions energy: -224.134 where: short stacking energy: -167.124 Base-Backbone interact. energy: -4.077 local terms energy: -415.357940 where: bonds (distance) C4'-P energy: -118.340 bonds (distance) P-C4' energy: -144.312 flat angles C4'-P-C4' energy: -114.097 flat angles P-C4'-P energy: -80.624 tors. eta vs tors. theta energy: 42.015 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: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -580.025252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.025252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.025252 (E_RNA) where: Base-Base interactions energy: -212.213 where: short stacking energy: -176.131 Base-Backbone interact. energy: 0.914 local terms energy: -368.726365 where: bonds (distance) C4'-P energy: -127.845 bonds (distance) P-C4' energy: -103.381 flat angles C4'-P-C4' energy: -101.314 flat angles P-C4'-P energy: -56.999 tors. eta vs tors. theta energy: 20.814 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: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2089.985776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.985776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.985776 (E_RNA) where: Base-Base interactions energy: -1340.600 where: short stacking energy: -645.722 Base-Backbone interact. energy: -4.841 local terms energy: -744.544371 where: bonds (distance) C4'-P energy: -165.565 bonds (distance) P-C4' energy: -153.668 flat angles C4'-P-C4' energy: -157.020 flat angles P-C4'-P energy: -106.177 tors. eta vs tors. theta energy: -162.114 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: 7 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -1892.168379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.168379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.168379 (E_RNA) where: Base-Base interactions energy: -1162.086 where: short stacking energy: -585.122 Base-Backbone interact. energy: -3.797 local terms energy: -726.285471 where: bonds (distance) C4'-P energy: -166.696 bonds (distance) P-C4' energy: -163.704 flat angles C4'-P-C4' energy: -138.469 flat angles P-C4'-P energy: -107.437 tors. eta vs tors. theta energy: -149.979 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: 8 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -1492.043496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.043496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.043496 (E_RNA) where: Base-Base interactions energy: -834.524 where: short stacking energy: -494.110 Base-Backbone interact. energy: -1.061 local terms energy: -656.458655 where: bonds (distance) C4'-P energy: -137.415 bonds (distance) P-C4' energy: -161.464 flat angles C4'-P-C4' energy: -159.598 flat angles P-C4'-P energy: -95.446 tors. eta vs tors. theta energy: -102.535 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: 256 Temperature: 1.092857 Total energy: -1105.109672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.109672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.109672 (E_RNA) where: Base-Base interactions energy: -531.781 where: short stacking energy: -351.228 Base-Backbone interact. energy: -1.221 local terms energy: -572.107524 where: bonds (distance) C4'-P energy: -147.546 bonds (distance) P-C4' energy: -130.312 flat angles C4'-P-C4' energy: -144.272 flat angles P-C4'-P energy: -97.172 tors. eta vs tors. theta energy: -52.805 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: 256 Temperature: 1.157143 Total energy: -827.954021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.954021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.954021 (E_RNA) where: Base-Base interactions energy: -325.302 where: short stacking energy: -255.028 Base-Backbone interact. energy: 1.641 local terms energy: -504.292656 where: bonds (distance) C4'-P energy: -153.337 bonds (distance) P-C4' energy: -127.323 flat angles C4'-P-C4' energy: -132.494 flat angles P-C4'-P energy: -79.547 tors. eta vs tors. theta energy: -11.591 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: 1 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -780.711875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.711875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.711875 (E_RNA) where: Base-Base interactions energy: -333.197 where: short stacking energy: -246.905 Base-Backbone interact. energy: 6.117 local terms energy: -453.631230 where: bonds (distance) C4'-P energy: -122.790 bonds (distance) P-C4' energy: -132.893 flat angles C4'-P-C4' energy: -118.591 flat angles P-C4'-P energy: -95.782 tors. eta vs tors. theta energy: 16.424 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: 3 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -591.507221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.507221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.507221 (E_RNA) where: Base-Base interactions energy: -186.059 where: short stacking energy: -158.486 Base-Backbone interact. energy: -2.642 local terms energy: -402.806311 where: bonds (distance) C4'-P energy: -128.733 bonds (distance) P-C4' energy: -140.027 flat angles C4'-P-C4' energy: -122.215 flat angles P-C4'-P energy: -51.493 tors. eta vs tors. theta energy: 39.661 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: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -594.036810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.036810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.036810 (E_RNA) where: Base-Base interactions energy: -225.096 where: short stacking energy: -189.750 Base-Backbone interact. energy: -3.706 local terms energy: -365.234892 where: bonds (distance) C4'-P energy: -108.848 bonds (distance) P-C4' energy: -125.793 flat angles C4'-P-C4' energy: -122.277 flat angles P-C4'-P energy: -44.772 tors. eta vs tors. theta energy: 36.456 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: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2087.845829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.845829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.845829 (E_RNA) where: Base-Base interactions energy: -1324.522 where: short stacking energy: -631.342 Base-Backbone interact. energy: -2.377 local terms energy: -760.946835 where: bonds (distance) C4'-P energy: -155.614 bonds (distance) P-C4' energy: -158.727 flat angles C4'-P-C4' energy: -162.053 flat angles P-C4'-P energy: -111.038 tors. eta vs tors. theta energy: -173.514 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: 7 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -1890.220058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.220058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.220058 (E_RNA) where: Base-Base interactions energy: -1159.156 where: short stacking energy: -585.693 Base-Backbone interact. energy: -3.368 local terms energy: -727.696818 where: bonds (distance) C4'-P energy: -150.282 bonds (distance) P-C4' energy: -159.042 flat angles C4'-P-C4' energy: -161.142 flat angles P-C4'-P energy: -94.520 tors. eta vs tors. theta energy: -162.712 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: 8 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -1427.878606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.878606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.878606 (E_RNA) where: Base-Base interactions energy: -807.417 where: short stacking energy: -439.018 Base-Backbone interact. energy: -0.037 local terms energy: -620.424213 where: bonds (distance) C4'-P energy: -133.429 bonds (distance) P-C4' energy: -151.698 flat angles C4'-P-C4' energy: -142.225 flat angles P-C4'-P energy: -93.977 tors. eta vs tors. theta energy: -99.096 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: 257 Temperature: 1.092857 Total energy: -1090.443258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.443258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.443258 (E_RNA) where: Base-Base interactions energy: -522.440 where: short stacking energy: -330.614 Base-Backbone interact. energy: -3.495 local terms energy: -564.507717 where: bonds (distance) C4'-P energy: -138.393 bonds (distance) P-C4' energy: -146.588 flat angles C4'-P-C4' energy: -143.519 flat angles P-C4'-P energy: -101.261 tors. eta vs tors. theta energy: -34.747 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: 257 Temperature: 1.157143 Total energy: -802.514720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.514720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.514720 (E_RNA) where: Base-Base interactions energy: -325.655 where: short stacking energy: -249.491 Base-Backbone interact. energy: -1.024 local terms energy: -475.835738 where: bonds (distance) C4'-P energy: -134.238 bonds (distance) P-C4' energy: -135.088 flat angles C4'-P-C4' energy: -121.400 flat angles P-C4'-P energy: -73.029 tors. eta vs tors. theta energy: -12.081 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: 1 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -814.283706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.283706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.283706 (E_RNA) where: Base-Base interactions energy: -385.848 where: short stacking energy: -275.698 Base-Backbone interact. energy: -3.350 local terms energy: -425.085118 where: bonds (distance) C4'-P energy: -137.622 bonds (distance) P-C4' energy: -122.326 flat angles C4'-P-C4' energy: -95.245 flat angles P-C4'-P energy: -64.693 tors. eta vs tors. theta energy: -5.199 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: 3 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -575.920072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.920072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.920072 (E_RNA) where: Base-Base interactions energy: -172.630 where: short stacking energy: -127.759 Base-Backbone interact. energy: 1.284 local terms energy: -404.574665 where: bonds (distance) C4'-P energy: -134.327 bonds (distance) P-C4' energy: -113.125 flat angles C4'-P-C4' energy: -102.479 flat angles P-C4'-P energy: -89.204 tors. eta vs tors. theta energy: 34.560 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: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -574.981822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.981822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.981822 (E_RNA) where: Base-Base interactions energy: -176.492 where: short stacking energy: -158.154 Base-Backbone interact. energy: 2.534 local terms energy: -401.024628 where: bonds (distance) C4'-P energy: -132.249 bonds (distance) P-C4' energy: -139.161 flat angles C4'-P-C4' energy: -108.851 flat angles P-C4'-P energy: -61.801 tors. eta vs tors. theta energy: 41.038 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: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2105.039339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.039339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.039339 (E_RNA) where: Base-Base interactions energy: -1338.627 where: short stacking energy: -636.780 Base-Backbone interact. energy: -3.779 local terms energy: -762.633765 where: bonds (distance) C4'-P energy: -149.162 bonds (distance) P-C4' energy: -153.092 flat angles C4'-P-C4' energy: -179.608 flat angles P-C4'-P energy: -115.707 tors. eta vs tors. theta energy: -165.064 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: 7 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -1836.817542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.817542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.817542 (E_RNA) where: Base-Base interactions energy: -1124.640 where: short stacking energy: -561.201 Base-Backbone interact. energy: -3.359 local terms energy: -708.818508 where: bonds (distance) C4'-P energy: -151.063 bonds (distance) P-C4' energy: -160.565 flat angles C4'-P-C4' energy: -157.309 flat angles P-C4'-P energy: -97.966 tors. eta vs tors. theta energy: -141.916 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: 8 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -1447.067985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.067985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.067985 (E_RNA) where: Base-Base interactions energy: -833.778 where: short stacking energy: -465.704 Base-Backbone interact. energy: -2.447 local terms energy: -610.842375 where: bonds (distance) C4'-P energy: -135.334 bonds (distance) P-C4' energy: -147.594 flat angles C4'-P-C4' energy: -150.636 flat angles P-C4'-P energy: -87.884 tors. eta vs tors. theta energy: -89.394 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: 258 Temperature: 1.092857 Total energy: -1087.022225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.022225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.022225 (E_RNA) where: Base-Base interactions energy: -508.249 where: short stacking energy: -329.606 Base-Backbone interact. energy: 2.508 local terms energy: -581.280764 where: bonds (distance) C4'-P energy: -163.119 bonds (distance) P-C4' energy: -150.398 flat angles C4'-P-C4' energy: -140.347 flat angles P-C4'-P energy: -66.105 tors. eta vs tors. theta energy: -61.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -854.206741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.206741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.206741 (E_RNA) where: Base-Base interactions energy: -352.958 where: short stacking energy: -268.507 Base-Backbone interact. energy: 2.348 local terms energy: -503.596971 where: bonds (distance) C4'-P energy: -144.670 bonds (distance) P-C4' energy: -137.262 flat angles C4'-P-C4' energy: -132.178 flat angles P-C4'-P energy: -84.133 tors. eta vs tors. theta energy: -5.354 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: 1 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -833.813452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.813452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.813452 (E_RNA) where: Base-Base interactions energy: -371.870 where: short stacking energy: -264.196 Base-Backbone interact. energy: 3.037 local terms energy: -464.980272 where: bonds (distance) C4'-P energy: -124.571 bonds (distance) P-C4' energy: -142.895 flat angles C4'-P-C4' energy: -111.534 flat angles P-C4'-P energy: -70.363 tors. eta vs tors. theta energy: -15.618 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: 3 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -612.580609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.580609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.580609 (E_RNA) where: Base-Base interactions energy: -190.133 where: short stacking energy: -165.081 Base-Backbone interact. energy: 5.548 local terms energy: -427.995064 where: bonds (distance) C4'-P energy: -120.402 bonds (distance) P-C4' energy: -127.948 flat angles C4'-P-C4' energy: -126.830 flat angles P-C4'-P energy: -80.501 tors. eta vs tors. theta energy: 27.686 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: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -591.369121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.369121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.369121 (E_RNA) where: Base-Base interactions energy: -213.714 where: short stacking energy: -158.023 Base-Backbone interact. energy: 3.955 local terms energy: -381.610285 where: bonds (distance) C4'-P energy: -118.325 bonds (distance) P-C4' energy: -125.866 flat angles C4'-P-C4' energy: -105.738 flat angles P-C4'-P energy: -68.570 tors. eta vs tors. theta energy: 36.888 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: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2090.818145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.818145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.818145 (E_RNA) where: Base-Base interactions energy: -1303.464 where: short stacking energy: -589.896 Base-Backbone interact. energy: -3.394 local terms energy: -783.960137 where: bonds (distance) C4'-P energy: -170.805 bonds (distance) P-C4' energy: -167.445 flat angles C4'-P-C4' energy: -171.208 flat angles P-C4'-P energy: -120.815 tors. eta vs tors. theta energy: -153.688 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: 7 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -1844.336021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.336021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.336021 (E_RNA) where: Base-Base interactions energy: -1119.312 where: short stacking energy: -600.580 Base-Backbone interact. energy: -4.392 local terms energy: -720.631735 where: bonds (distance) C4'-P energy: -151.947 bonds (distance) P-C4' energy: -152.816 flat angles C4'-P-C4' energy: -165.651 flat angles P-C4'-P energy: -111.581 tors. eta vs tors. theta energy: -138.637 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: 8 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -1491.333170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.333170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.333170 (E_RNA) where: Base-Base interactions energy: -884.078 where: short stacking energy: -506.132 Base-Backbone interact. energy: -4.679 local terms energy: -602.575562 where: bonds (distance) C4'-P energy: -149.708 bonds (distance) P-C4' energy: -124.186 flat angles C4'-P-C4' energy: -145.181 flat angles P-C4'-P energy: -78.623 tors. eta vs tors. theta energy: -104.879 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: 259 Temperature: 1.092857 Total energy: -1158.620568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.620568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.620568 (E_RNA) where: Base-Base interactions energy: -558.992 where: short stacking energy: -375.020 Base-Backbone interact. energy: -1.220 local terms energy: -598.407952 where: bonds (distance) C4'-P energy: -149.021 bonds (distance) P-C4' energy: -142.896 flat angles C4'-P-C4' energy: -155.691 flat angles P-C4'-P energy: -85.396 tors. eta vs tors. theta energy: -65.404 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: 259 Temperature: 1.157143 Total energy: -860.913985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.913985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.913985 (E_RNA) where: Base-Base interactions energy: -378.497 where: short stacking energy: -275.317 Base-Backbone interact. energy: 4.168 local terms energy: -486.585364 where: bonds (distance) C4'-P energy: -139.429 bonds (distance) P-C4' energy: -137.742 flat angles C4'-P-C4' energy: -141.008 flat angles P-C4'-P energy: -59.954 tors. eta vs tors. theta energy: -8.452 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: 1 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -821.878377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.878377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.878377 (E_RNA) where: Base-Base interactions energy: -364.497 where: short stacking energy: -269.688 Base-Backbone interact. energy: 8.366 local terms energy: -465.747389 where: bonds (distance) C4'-P energy: -125.324 bonds (distance) P-C4' energy: -158.514 flat angles C4'-P-C4' energy: -118.771 flat angles P-C4'-P energy: -71.322 tors. eta vs tors. theta energy: 8.183 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: 3 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -665.594018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.594018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.594018 (E_RNA) where: Base-Base interactions energy: -211.316 where: short stacking energy: -186.141 Base-Backbone interact. energy: -0.414 local terms energy: -453.864255 where: bonds (distance) C4'-P energy: -139.628 bonds (distance) P-C4' energy: -127.454 flat angles C4'-P-C4' energy: -124.165 flat angles P-C4'-P energy: -80.005 tors. eta vs tors. theta energy: 17.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -562.999102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.999102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.999102 (E_RNA) where: Base-Base interactions energy: -181.969 where: short stacking energy: -154.238 Base-Backbone interact. energy: 2.054 local terms energy: -383.083775 where: bonds (distance) C4'-P energy: -131.469 bonds (distance) P-C4' energy: -138.967 flat angles C4'-P-C4' energy: -90.012 flat angles P-C4'-P energy: -74.023 tors. eta vs tors. theta energy: 51.387 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: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2119.693089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.693089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.693089 (E_RNA) where: Base-Base interactions energy: -1342.322 where: short stacking energy: -631.183 Base-Backbone interact. energy: -1.604 local terms energy: -775.767630 where: bonds (distance) C4'-P energy: -158.585 bonds (distance) P-C4' energy: -154.921 flat angles C4'-P-C4' energy: -186.625 flat angles P-C4'-P energy: -114.355 tors. eta vs tors. theta energy: -161.282 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: 7 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -1840.010189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.010189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.010189 (E_RNA) where: Base-Base interactions energy: -1135.214 where: short stacking energy: -572.839 Base-Backbone interact. energy: -4.544 local terms energy: -700.252536 where: bonds (distance) C4'-P energy: -139.101 bonds (distance) P-C4' energy: -154.283 flat angles C4'-P-C4' energy: -162.256 flat angles P-C4'-P energy: -107.011 tors. eta vs tors. theta energy: -137.602 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: 8 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -1498.653125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.653125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.653125 (E_RNA) where: Base-Base interactions energy: -852.010 where: short stacking energy: -479.525 Base-Backbone interact. energy: -0.790 local terms energy: -645.853666 where: bonds (distance) C4'-P energy: -156.543 bonds (distance) P-C4' energy: -155.562 flat angles C4'-P-C4' energy: -142.567 flat angles P-C4'-P energy: -89.206 tors. eta vs tors. theta energy: -101.975 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: 260 Temperature: 1.092857 Total energy: -1168.596794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.596794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.596794 (E_RNA) where: Base-Base interactions energy: -620.189 where: short stacking energy: -378.091 Base-Backbone interact. energy: -0.561 local terms energy: -547.846924 where: bonds (distance) C4'-P energy: -140.390 bonds (distance) P-C4' energy: -138.840 flat angles C4'-P-C4' energy: -133.229 flat angles P-C4'-P energy: -86.220 tors. eta vs tors. theta energy: -49.169 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: 260 Temperature: 1.157143 Total energy: -789.848596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.848596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.848596 (E_RNA) where: Base-Base interactions energy: -305.454 where: short stacking energy: -222.237 Base-Backbone interact. energy: -1.226 local terms energy: -483.168753 where: bonds (distance) C4'-P energy: -149.436 bonds (distance) P-C4' energy: -134.844 flat angles C4'-P-C4' energy: -129.348 flat angles P-C4'-P energy: -84.117 tors. eta vs tors. theta energy: 14.577 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: 1 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -813.371573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.371573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.371573 (E_RNA) where: Base-Base interactions energy: -354.183 where: short stacking energy: -247.887 Base-Backbone interact. energy: 2.219 local terms energy: -461.407463 where: bonds (distance) C4'-P energy: -134.332 bonds (distance) P-C4' energy: -147.552 flat angles C4'-P-C4' energy: -111.944 flat angles P-C4'-P energy: -58.817 tors. eta vs tors. theta energy: -8.762 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: 3 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -647.055408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.055408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.055408 (E_RNA) where: Base-Base interactions energy: -210.421 where: short stacking energy: -189.348 Base-Backbone interact. energy: 1.839 local terms energy: -438.473414 where: bonds (distance) C4'-P energy: -121.742 bonds (distance) P-C4' energy: -131.658 flat angles C4'-P-C4' energy: -127.943 flat angles P-C4'-P energy: -70.214 tors. eta vs tors. theta energy: 13.083 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: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -526.114611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.114611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.114611 (E_RNA) where: Base-Base interactions energy: -146.555 where: short stacking energy: -130.685 Base-Backbone interact. energy: -0.871 local terms energy: -378.688427 where: bonds (distance) C4'-P energy: -135.954 bonds (distance) P-C4' energy: -129.046 flat angles C4'-P-C4' energy: -95.262 flat angles P-C4'-P energy: -67.097 tors. eta vs tors. theta energy: 48.670 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: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2104.008619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.008619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.008619 (E_RNA) where: Base-Base interactions energy: -1329.945 where: short stacking energy: -624.683 Base-Backbone interact. energy: 0.524 local terms energy: -774.588370 where: bonds (distance) C4'-P energy: -160.206 bonds (distance) P-C4' energy: -161.079 flat angles C4'-P-C4' energy: -176.185 flat angles P-C4'-P energy: -124.893 tors. eta vs tors. theta energy: -152.225 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: 7 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -1869.289486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.289486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.289486 (E_RNA) where: Base-Base interactions energy: -1165.451 where: short stacking energy: -585.229 Base-Backbone interact. energy: 0.560 local terms energy: -704.398822 where: bonds (distance) C4'-P energy: -160.332 bonds (distance) P-C4' energy: -147.398 flat angles C4'-P-C4' energy: -152.521 flat angles P-C4'-P energy: -112.258 tors. eta vs tors. theta energy: -131.890 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: 8 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -1519.402646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.402646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.402646 (E_RNA) where: Base-Base interactions energy: -866.718 where: short stacking energy: -488.959 Base-Backbone interact. energy: -1.685 local terms energy: -650.999749 where: bonds (distance) C4'-P energy: -146.856 bonds (distance) P-C4' energy: -146.279 flat angles C4'-P-C4' energy: -159.097 flat angles P-C4'-P energy: -82.143 tors. eta vs tors. theta energy: -116.624 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: 261 Temperature: 1.092857 Total energy: -1199.473667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.473667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.473667 (E_RNA) where: Base-Base interactions energy: -596.227 where: short stacking energy: -384.266 Base-Backbone interact. energy: -1.547 local terms energy: -601.700098 where: bonds (distance) C4'-P energy: -140.797 bonds (distance) P-C4' energy: -146.962 flat angles C4'-P-C4' energy: -159.460 flat angles P-C4'-P energy: -82.441 tors. eta vs tors. theta energy: -72.041 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: 261 Temperature: 1.157143 Total energy: -853.343515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.343515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.343515 (E_RNA) where: Base-Base interactions energy: -358.677 where: short stacking energy: -279.088 Base-Backbone interact. energy: 6.658 local terms energy: -501.324154 where: bonds (distance) C4'-P energy: -145.675 bonds (distance) P-C4' energy: -155.551 flat angles C4'-P-C4' energy: -119.738 flat angles P-C4'-P energy: -74.965 tors. eta vs tors. theta energy: -5.395 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: 1 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -847.719269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.719269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.719269 (E_RNA) where: Base-Base interactions energy: -340.539 where: short stacking energy: -265.965 Base-Backbone interact. energy: -3.544 local terms energy: -503.636739 where: bonds (distance) C4'-P energy: -155.989 bonds (distance) P-C4' energy: -131.834 flat angles C4'-P-C4' energy: -134.358 flat angles P-C4'-P energy: -64.069 tors. eta vs tors. theta energy: -17.386 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: 3 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -595.442330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.442330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.442330 (E_RNA) where: Base-Base interactions energy: -184.962 where: short stacking energy: -166.756 Base-Backbone interact. energy: 3.810 local terms energy: -414.290693 where: bonds (distance) C4'-P energy: -117.800 bonds (distance) P-C4' energy: -161.109 flat angles C4'-P-C4' energy: -128.099 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: 41.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -576.256439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.256439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.256439 (E_RNA) where: Base-Base interactions energy: -175.610 where: short stacking energy: -147.864 Base-Backbone interact. energy: -1.221 local terms energy: -399.424631 where: bonds (distance) C4'-P energy: -119.514 bonds (distance) P-C4' energy: -138.035 flat angles C4'-P-C4' energy: -106.195 flat angles P-C4'-P energy: -68.660 tors. eta vs tors. theta energy: 32.980 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: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2077.688086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.688086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.688086 (E_RNA) where: Base-Base interactions energy: -1306.165 where: short stacking energy: -593.590 Base-Backbone interact. energy: 1.867 local terms energy: -773.389964 where: bonds (distance) C4'-P energy: -152.751 bonds (distance) P-C4' energy: -163.066 flat angles C4'-P-C4' energy: -183.681 flat angles P-C4'-P energy: -113.542 tors. eta vs tors. theta energy: -160.349 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: 7 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -1846.676860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.676860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.676860 (E_RNA) where: Base-Base interactions energy: -1125.826 where: short stacking energy: -549.551 Base-Backbone interact. energy: -3.105 local terms energy: -717.746260 where: bonds (distance) C4'-P energy: -148.228 bonds (distance) P-C4' energy: -157.526 flat angles C4'-P-C4' energy: -154.819 flat angles P-C4'-P energy: -116.183 tors. eta vs tors. theta energy: -140.990 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: 8 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -1446.841908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.841908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.841908 (E_RNA) where: Base-Base interactions energy: -801.450 where: short stacking energy: -464.508 Base-Backbone interact. energy: -2.130 local terms energy: -643.261499 where: bonds (distance) C4'-P energy: -141.016 bonds (distance) P-C4' energy: -160.231 flat angles C4'-P-C4' energy: -154.651 flat angles P-C4'-P energy: -99.736 tors. eta vs tors. theta energy: -87.628 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: 262 Temperature: 1.092857 Total energy: -1109.940884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.940884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.940884 (E_RNA) where: Base-Base interactions energy: -551.447 where: short stacking energy: -344.772 Base-Backbone interact. energy: -1.194 local terms energy: -557.300210 where: bonds (distance) C4'-P energy: -129.180 bonds (distance) P-C4' energy: -143.470 flat angles C4'-P-C4' energy: -144.518 flat angles P-C4'-P energy: -86.768 tors. eta vs tors. theta energy: -53.363 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: 262 Temperature: 1.157143 Total energy: -845.273257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.273257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.273257 (E_RNA) where: Base-Base interactions energy: -353.891 where: short stacking energy: -262.327 Base-Backbone interact. energy: 0.814 local terms energy: -492.196835 where: bonds (distance) C4'-P energy: -140.648 bonds (distance) P-C4' energy: -135.092 flat angles C4'-P-C4' energy: -128.100 flat angles P-C4'-P energy: -73.516 tors. eta vs tors. theta energy: -14.841 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: 1 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -756.852046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.852046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.852046 (E_RNA) where: Base-Base interactions energy: -287.406 where: short stacking energy: -209.908 Base-Backbone interact. energy: 0.852 local terms energy: -470.298028 where: bonds (distance) C4'-P energy: -147.541 bonds (distance) P-C4' energy: -152.039 flat angles C4'-P-C4' energy: -111.513 flat angles P-C4'-P energy: -74.644 tors. eta vs tors. theta energy: 15.439 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: 3 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -601.877856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.877856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.877856 (E_RNA) where: Base-Base interactions energy: -168.467 where: short stacking energy: -159.823 Base-Backbone interact. energy: -1.568 local terms energy: -431.843298 where: bonds (distance) C4'-P energy: -141.688 bonds (distance) P-C4' energy: -140.316 flat angles C4'-P-C4' energy: -111.276 flat angles P-C4'-P energy: -60.854 tors. eta vs tors. theta energy: 22.291 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: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -551.316548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.316548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.316548 (E_RNA) where: Base-Base interactions energy: -177.451 where: short stacking energy: -139.523 Base-Backbone interact. energy: 1.764 local terms energy: -375.629669 where: bonds (distance) C4'-P energy: -129.752 bonds (distance) P-C4' energy: -112.227 flat angles C4'-P-C4' energy: -103.930 flat angles P-C4'-P energy: -64.126 tors. eta vs tors. theta energy: 34.406 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: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2106.483148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.483148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.483148 (E_RNA) where: Base-Base interactions energy: -1322.004 where: short stacking energy: -617.200 Base-Backbone interact. energy: -2.621 local terms energy: -781.857783 where: bonds (distance) C4'-P energy: -180.026 bonds (distance) P-C4' energy: -167.704 flat angles C4'-P-C4' energy: -165.268 flat angles P-C4'-P energy: -117.230 tors. eta vs tors. theta energy: -151.628 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: 7 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -1806.512309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.512309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.512309 (E_RNA) where: Base-Base interactions energy: -1129.952 where: short stacking energy: -559.231 Base-Backbone interact. energy: -2.519 local terms energy: -674.040478 where: bonds (distance) C4'-P energy: -130.486 bonds (distance) P-C4' energy: -164.876 flat angles C4'-P-C4' energy: -169.484 flat angles P-C4'-P energy: -79.800 tors. eta vs tors. theta energy: -129.394 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: 8 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -1439.858481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.858481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.858481 (E_RNA) where: Base-Base interactions energy: -816.622 where: short stacking energy: -452.341 Base-Backbone interact. energy: -3.443 local terms energy: -619.793416 where: bonds (distance) C4'-P energy: -135.734 bonds (distance) P-C4' energy: -160.938 flat angles C4'-P-C4' energy: -137.966 flat angles P-C4'-P energy: -87.474 tors. eta vs tors. theta energy: -97.682 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: 263 Temperature: 1.092857 Total energy: -1139.426012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.426012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.426012 (E_RNA) where: Base-Base interactions energy: -570.099 where: short stacking energy: -330.056 Base-Backbone interact. energy: 0.316 local terms energy: -569.643621 where: bonds (distance) C4'-P energy: -145.224 bonds (distance) P-C4' energy: -141.307 flat angles C4'-P-C4' energy: -136.988 flat angles P-C4'-P energy: -93.052 tors. eta vs tors. theta energy: -53.073 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: 263 Temperature: 1.157143 Total energy: -881.595149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.595149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.595149 (E_RNA) where: Base-Base interactions energy: -342.077 where: short stacking energy: -273.947 Base-Backbone interact. energy: 0.391 local terms energy: -539.909164 where: bonds (distance) C4'-P energy: -135.533 bonds (distance) P-C4' energy: -145.760 flat angles C4'-P-C4' energy: -134.801 flat angles P-C4'-P energy: -91.329 tors. eta vs tors. theta energy: -32.486 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: 1 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -833.616430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.616430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.616430 (E_RNA) where: Base-Base interactions energy: -359.733 where: short stacking energy: -232.535 Base-Backbone interact. energy: 4.751 local terms energy: -478.633932 where: bonds (distance) C4'-P energy: -133.764 bonds (distance) P-C4' energy: -111.731 flat angles C4'-P-C4' energy: -128.213 flat angles P-C4'-P energy: -69.037 tors. eta vs tors. theta energy: -35.889 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: 3 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -621.788075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.788075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.788075 (E_RNA) where: Base-Base interactions energy: -169.597 where: short stacking energy: -151.074 Base-Backbone interact. energy: 4.512 local terms energy: -456.703713 where: bonds (distance) C4'-P energy: -131.277 bonds (distance) P-C4' energy: -143.899 flat angles C4'-P-C4' energy: -124.132 flat angles P-C4'-P energy: -64.541 tors. eta vs tors. theta energy: 7.145 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: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -547.937708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.937708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.937708 (E_RNA) where: Base-Base interactions energy: -175.069 where: short stacking energy: -159.711 Base-Backbone interact. energy: 1.628 local terms energy: -374.496725 where: bonds (distance) C4'-P energy: -111.166 bonds (distance) P-C4' energy: -137.901 flat angles C4'-P-C4' energy: -99.950 flat angles P-C4'-P energy: -60.084 tors. eta vs tors. theta energy: 34.604 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: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2068.379941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.379941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.379941 (E_RNA) where: Base-Base interactions energy: -1305.438 where: short stacking energy: -616.354 Base-Backbone interact. energy: -2.128 local terms energy: -760.814658 where: bonds (distance) C4'-P energy: -169.991 bonds (distance) P-C4' energy: -162.948 flat angles C4'-P-C4' energy: -158.320 flat angles P-C4'-P energy: -108.876 tors. eta vs tors. theta energy: -160.679 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: 7 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -1802.422858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.422858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.422858 (E_RNA) where: Base-Base interactions energy: -1094.761 where: short stacking energy: -571.922 Base-Backbone interact. energy: -2.423 local terms energy: -705.238652 where: bonds (distance) C4'-P energy: -159.017 bonds (distance) P-C4' energy: -156.300 flat angles C4'-P-C4' energy: -156.371 flat angles P-C4'-P energy: -106.418 tors. eta vs tors. theta energy: -127.133 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: 8 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -1486.919908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.919908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.919908 (E_RNA) where: Base-Base interactions energy: -815.733 where: short stacking energy: -479.355 Base-Backbone interact. energy: -1.488 local terms energy: -669.699300 where: bonds (distance) C4'-P energy: -151.066 bonds (distance) P-C4' energy: -149.481 flat angles C4'-P-C4' energy: -166.658 flat angles P-C4'-P energy: -92.939 tors. eta vs tors. theta energy: -109.556 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: 264 Temperature: 1.092857 Total energy: -1148.186336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.186336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.186336 (E_RNA) where: Base-Base interactions energy: -581.235 where: short stacking energy: -352.574 Base-Backbone interact. energy: -2.110 local terms energy: -564.841135 where: bonds (distance) C4'-P energy: -128.934 bonds (distance) P-C4' energy: -156.956 flat angles C4'-P-C4' energy: -133.106 flat angles P-C4'-P energy: -93.903 tors. eta vs tors. theta energy: -51.942 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: 264 Temperature: 1.157143 Total energy: -814.652477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.652477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.652477 (E_RNA) where: Base-Base interactions energy: -339.833 where: short stacking energy: -266.328 Base-Backbone interact. energy: -1.225 local terms energy: -473.594538 where: bonds (distance) C4'-P energy: -119.275 bonds (distance) P-C4' energy: -145.771 flat angles C4'-P-C4' energy: -123.595 flat angles P-C4'-P energy: -72.057 tors. eta vs tors. theta energy: -12.897 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: 1 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -854.013072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.013072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.013072 (E_RNA) where: Base-Base interactions energy: -392.865 where: short stacking energy: -278.052 Base-Backbone interact. energy: -0.775 local terms energy: -460.372762 where: bonds (distance) C4'-P energy: -117.000 bonds (distance) P-C4' energy: -146.566 flat angles C4'-P-C4' energy: -98.690 flat angles P-C4'-P energy: -92.813 tors. eta vs tors. theta energy: -5.304 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: 2 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -643.416689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.416689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.416689 (E_RNA) where: Base-Base interactions energy: -222.108 where: short stacking energy: -203.864 Base-Backbone interact. energy: 0.628 local terms energy: -421.937575 where: bonds (distance) C4'-P energy: -104.855 bonds (distance) P-C4' energy: -129.495 flat angles C4'-P-C4' energy: -138.600 flat angles P-C4'-P energy: -71.307 tors. eta vs tors. theta energy: 22.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -582.462690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.462690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.462690 (E_RNA) where: Base-Base interactions energy: -185.532 where: short stacking energy: -148.737 Base-Backbone interact. energy: 4.120 local terms energy: -401.050761 where: bonds (distance) C4'-P energy: -129.398 bonds (distance) P-C4' energy: -127.210 flat angles C4'-P-C4' energy: -114.963 flat angles P-C4'-P energy: -83.203 tors. eta vs tors. theta energy: 53.723 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: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2087.964933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.964933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.964933 (E_RNA) where: Base-Base interactions energy: -1332.095 where: short stacking energy: -643.168 Base-Backbone interact. energy: -1.686 local terms energy: -754.184694 where: bonds (distance) C4'-P energy: -154.119 bonds (distance) P-C4' energy: -156.162 flat angles C4'-P-C4' energy: -176.338 flat angles P-C4'-P energy: -110.272 tors. eta vs tors. theta energy: -157.293 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: 7 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -1786.261426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.261426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.261426 (E_RNA) where: Base-Base interactions energy: -1076.048 where: short stacking energy: -577.318 Base-Backbone interact. energy: -3.015 local terms energy: -707.198586 where: bonds (distance) C4'-P energy: -150.172 bonds (distance) P-C4' energy: -161.069 flat angles C4'-P-C4' energy: -163.782 flat angles P-C4'-P energy: -100.251 tors. eta vs tors. theta energy: -131.924 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: 8 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -1513.936435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.936435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.936435 (E_RNA) where: Base-Base interactions energy: -838.659 where: short stacking energy: -484.414 Base-Backbone interact. energy: 0.166 local terms energy: -675.443818 where: bonds (distance) C4'-P energy: -156.231 bonds (distance) P-C4' energy: -163.883 flat angles C4'-P-C4' energy: -137.254 flat angles P-C4'-P energy: -100.301 tors. eta vs tors. theta energy: -117.775 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: 265 Temperature: 1.092857 Total energy: -1157.346077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.346077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.346077 (E_RNA) where: Base-Base interactions energy: -583.766 where: short stacking energy: -401.506 Base-Backbone interact. energy: 1.279 local terms energy: -574.859358 where: bonds (distance) C4'-P energy: -135.819 bonds (distance) P-C4' energy: -156.577 flat angles C4'-P-C4' energy: -139.091 flat angles P-C4'-P energy: -79.500 tors. eta vs tors. theta energy: -63.873 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: 265 Temperature: 1.157143 Total energy: -820.797749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.797749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.797749 (E_RNA) where: Base-Base interactions energy: -342.626 where: short stacking energy: -267.185 Base-Backbone interact. energy: 4.532 local terms energy: -482.703065 where: bonds (distance) C4'-P energy: -136.773 bonds (distance) P-C4' energy: -139.235 flat angles C4'-P-C4' energy: -118.753 flat angles P-C4'-P energy: -75.428 tors. eta vs tors. theta energy: -12.514 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: 1 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -843.517437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.517437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.517437 (E_RNA) where: Base-Base interactions energy: -364.559 where: short stacking energy: -251.129 Base-Backbone interact. energy: -0.956 local terms energy: -478.002360 where: bonds (distance) C4'-P energy: -137.476 bonds (distance) P-C4' energy: -134.751 flat angles C4'-P-C4' energy: -128.382 flat angles P-C4'-P energy: -70.993 tors. eta vs tors. theta energy: -6.400 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: 2 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -631.071827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.071827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.071827 (E_RNA) where: Base-Base interactions energy: -214.470 where: short stacking energy: -204.126 Base-Backbone interact. energy: 5.974 local terms energy: -422.575906 where: bonds (distance) C4'-P energy: -132.067 bonds (distance) P-C4' energy: -144.490 flat angles C4'-P-C4' energy: -101.009 flat angles P-C4'-P energy: -60.880 tors. eta vs tors. theta energy: 15.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -537.112768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.112768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.112768 (E_RNA) where: Base-Base interactions energy: -154.666 where: short stacking energy: -128.670 Base-Backbone interact. energy: 0.673 local terms energy: -383.119683 where: bonds (distance) C4'-P energy: -133.322 bonds (distance) P-C4' energy: -138.828 flat angles C4'-P-C4' energy: -93.191 flat angles P-C4'-P energy: -68.310 tors. eta vs tors. theta energy: 50.532 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: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2072.534668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.534668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.534668 (E_RNA) where: Base-Base interactions energy: -1324.081 where: short stacking energy: -601.033 Base-Backbone interact. energy: -0.672 local terms energy: -747.780869 where: bonds (distance) C4'-P energy: -151.230 bonds (distance) P-C4' energy: -162.909 flat angles C4'-P-C4' energy: -174.258 flat angles P-C4'-P energy: -107.799 tors. eta vs tors. theta energy: -151.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -1769.636879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.636879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.636879 (E_RNA) where: Base-Base interactions energy: -1058.164 where: short stacking energy: -586.284 Base-Backbone interact. energy: -3.348 local terms energy: -708.124707 where: bonds (distance) C4'-P energy: -154.431 bonds (distance) P-C4' energy: -165.136 flat angles C4'-P-C4' energy: -153.890 flat angles P-C4'-P energy: -108.241 tors. eta vs tors. theta energy: -126.426 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: 8 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -1586.274132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.274132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.274132 (E_RNA) where: Base-Base interactions energy: -894.930 where: short stacking energy: -524.621 Base-Backbone interact. energy: -3.053 local terms energy: -688.291206 where: bonds (distance) C4'-P energy: -153.080 bonds (distance) P-C4' energy: -139.295 flat angles C4'-P-C4' energy: -163.816 flat angles P-C4'-P energy: -103.537 tors. eta vs tors. theta energy: -128.564 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: 266 Temperature: 1.092857 Total energy: -1177.666634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.666634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.666634 (E_RNA) where: Base-Base interactions energy: -585.667 where: short stacking energy: -403.347 Base-Backbone interact. energy: 3.300 local terms energy: -595.300578 where: bonds (distance) C4'-P energy: -137.610 bonds (distance) P-C4' energy: -135.329 flat angles C4'-P-C4' energy: -153.027 flat angles P-C4'-P energy: -83.200 tors. eta vs tors. theta energy: -86.135 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: 1 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -880.909291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.909291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.909291 (E_RNA) where: Base-Base interactions energy: -384.680 where: short stacking energy: -270.079 Base-Backbone interact. energy: 2.764 local terms energy: -498.992485 where: bonds (distance) C4'-P energy: -134.442 bonds (distance) P-C4' energy: -162.535 flat angles C4'-P-C4' energy: -122.908 flat angles P-C4'-P energy: -55.497 tors. eta vs tors. theta energy: -23.611 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: 5 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -760.033865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.033865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.033865 (E_RNA) where: Base-Base interactions energy: -295.152 where: short stacking energy: -213.357 Base-Backbone interact. energy: -2.649 local terms energy: -462.233022 where: bonds (distance) C4'-P energy: -141.064 bonds (distance) P-C4' energy: -128.149 flat angles C4'-P-C4' energy: -131.009 flat angles P-C4'-P energy: -69.089 tors. eta vs tors. theta energy: 7.078 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: 3 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -606.306720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.306720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.306720 (E_RNA) where: Base-Base interactions energy: -163.741 where: short stacking energy: -139.843 Base-Backbone interact. energy: -1.086 local terms energy: -441.479123 where: bonds (distance) C4'-P energy: -140.202 bonds (distance) P-C4' energy: -154.976 flat angles C4'-P-C4' energy: -107.519 flat angles P-C4'-P energy: -74.052 tors. eta vs tors. theta energy: 35.269 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: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -544.759987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.759987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.759987 (E_RNA) where: Base-Base interactions energy: -173.482 where: short stacking energy: -140.529 Base-Backbone interact. energy: 1.986 local terms energy: -373.263668 where: bonds (distance) C4'-P energy: -118.784 bonds (distance) P-C4' energy: -150.511 flat angles C4'-P-C4' energy: -103.523 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: 44.886 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: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2101.592914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.592914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.592914 (E_RNA) where: Base-Base interactions energy: -1347.687 where: short stacking energy: -639.748 Base-Backbone interact. energy: -1.271 local terms energy: -752.635181 where: bonds (distance) C4'-P energy: -147.960 bonds (distance) P-C4' energy: -163.666 flat angles C4'-P-C4' energy: -168.183 flat angles P-C4'-P energy: -115.813 tors. eta vs tors. theta energy: -157.013 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: 7 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -1806.198922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.198922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.198922 (E_RNA) where: Base-Base interactions energy: -1065.280 where: short stacking energy: -576.602 Base-Backbone interact. energy: -2.165 local terms energy: -738.753481 where: bonds (distance) C4'-P energy: -162.982 bonds (distance) P-C4' energy: -162.654 flat angles C4'-P-C4' energy: -164.257 flat angles P-C4'-P energy: -113.849 tors. eta vs tors. theta energy: -135.011 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: 8 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -1574.521380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.521380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.521380 (E_RNA) where: Base-Base interactions energy: -895.708 where: short stacking energy: -525.596 Base-Backbone interact. energy: 0.184 local terms energy: -678.996831 where: bonds (distance) C4'-P energy: -154.616 bonds (distance) P-C4' energy: -149.625 flat angles C4'-P-C4' energy: -163.255 flat angles P-C4'-P energy: -104.205 tors. eta vs tors. theta energy: -107.295 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: 267 Temperature: 1.092857 Total energy: -1181.596497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.596497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.596497 (E_RNA) where: Base-Base interactions energy: -595.884 where: short stacking energy: -367.658 Base-Backbone interact. energy: -2.370 local terms energy: -583.342080 where: bonds (distance) C4'-P energy: -141.547 bonds (distance) P-C4' energy: -158.761 flat angles C4'-P-C4' energy: -128.725 flat angles P-C4'-P energy: -86.734 tors. eta vs tors. theta energy: -67.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -923.330000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.330000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.330000 (E_RNA) where: Base-Base interactions energy: -399.172 where: short stacking energy: -279.470 Base-Backbone interact. energy: -2.045 local terms energy: -522.112757 where: bonds (distance) C4'-P energy: -137.995 bonds (distance) P-C4' energy: -145.425 flat angles C4'-P-C4' energy: -135.612 flat angles P-C4'-P energy: -91.039 tors. eta vs tors. theta energy: -12.043 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: 5 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -814.429379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.429379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.429379 (E_RNA) where: Base-Base interactions energy: -343.763 where: short stacking energy: -266.243 Base-Backbone interact. energy: 4.645 local terms energy: -475.311415 where: bonds (distance) C4'-P energy: -137.982 bonds (distance) P-C4' energy: -130.864 flat angles C4'-P-C4' energy: -118.760 flat angles P-C4'-P energy: -77.955 tors. eta vs tors. theta energy: -9.752 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: 3 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -626.384014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.384014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.384014 (E_RNA) where: Base-Base interactions energy: -176.339 where: short stacking energy: -174.645 Base-Backbone interact. energy: 2.502 local terms energy: -452.546850 where: bonds (distance) C4'-P energy: -119.858 bonds (distance) P-C4' energy: -151.036 flat angles C4'-P-C4' energy: -114.448 flat angles P-C4'-P energy: -87.624 tors. eta vs tors. theta energy: 20.419 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: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -540.061407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.061407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.061407 (E_RNA) where: Base-Base interactions energy: -175.644 where: short stacking energy: -160.228 Base-Backbone interact. energy: 4.450 local terms energy: -368.867365 where: bonds (distance) C4'-P energy: -101.634 bonds (distance) P-C4' energy: -135.719 flat angles C4'-P-C4' energy: -104.115 flat angles P-C4'-P energy: -67.624 tors. eta vs tors. theta energy: 40.224 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: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2105.010968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.010968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.010968 (E_RNA) where: Base-Base interactions energy: -1341.958 where: short stacking energy: -639.392 Base-Backbone interact. energy: 5.898 local terms energy: -768.951135 where: bonds (distance) C4'-P energy: -151.717 bonds (distance) P-C4' energy: -173.726 flat angles C4'-P-C4' energy: -175.065 flat angles P-C4'-P energy: -113.726 tors. eta vs tors. theta energy: -154.718 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: 7 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -1745.450532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.450532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.450532 (E_RNA) where: Base-Base interactions energy: -1030.777 where: short stacking energy: -528.472 Base-Backbone interact. energy: -4.844 local terms energy: -709.829429 where: bonds (distance) C4'-P energy: -155.277 bonds (distance) P-C4' energy: -155.731 flat angles C4'-P-C4' energy: -177.377 flat angles P-C4'-P energy: -90.498 tors. eta vs tors. theta energy: -130.946 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: 8 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -1576.867865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.867865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.867865 (E_RNA) where: Base-Base interactions energy: -905.389 where: short stacking energy: -530.731 Base-Backbone interact. energy: -1.399 local terms energy: -670.079220 where: bonds (distance) C4'-P energy: -120.705 bonds (distance) P-C4' energy: -162.674 flat angles C4'-P-C4' energy: -167.680 flat angles P-C4'-P energy: -98.132 tors. eta vs tors. theta energy: -120.888 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: 268 Temperature: 1.092857 Total energy: -1150.082992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.082992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.082992 (E_RNA) where: Base-Base interactions energy: -540.363 where: short stacking energy: -379.816 Base-Backbone interact. energy: 1.431 local terms energy: -611.151061 where: bonds (distance) C4'-P energy: -137.746 bonds (distance) P-C4' energy: -165.002 flat angles C4'-P-C4' energy: -153.167 flat angles P-C4'-P energy: -92.288 tors. eta vs tors. theta energy: -62.949 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: 1 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -877.688138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.688138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.688138 (E_RNA) where: Base-Base interactions energy: -370.742 where: short stacking energy: -278.131 Base-Backbone interact. energy: -0.181 local terms energy: -506.765847 where: bonds (distance) C4'-P energy: -154.682 bonds (distance) P-C4' energy: -153.806 flat angles C4'-P-C4' energy: -108.602 flat angles P-C4'-P energy: -80.495 tors. eta vs tors. theta energy: -9.181 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: 5 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -769.839700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.839700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.839700 (E_RNA) where: Base-Base interactions energy: -305.980 where: short stacking energy: -235.007 Base-Backbone interact. energy: -1.667 local terms energy: -462.192866 where: bonds (distance) C4'-P energy: -113.928 bonds (distance) P-C4' energy: -123.171 flat angles C4'-P-C4' energy: -145.401 flat angles P-C4'-P energy: -67.063 tors. eta vs tors. theta energy: -12.630 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: 3 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -628.185859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.185859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.185859 (E_RNA) where: Base-Base interactions energy: -214.432 where: short stacking energy: -190.818 Base-Backbone interact. energy: 2.610 local terms energy: -416.363426 where: bonds (distance) C4'-P energy: -131.171 bonds (distance) P-C4' energy: -133.823 flat angles C4'-P-C4' energy: -100.387 flat angles P-C4'-P energy: -78.965 tors. eta vs tors. theta energy: 27.981 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: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -542.161518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.161518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.161518 (E_RNA) where: Base-Base interactions energy: -178.087 where: short stacking energy: -146.342 Base-Backbone interact. energy: 9.186 local terms energy: -373.260058 where: bonds (distance) C4'-P energy: -129.116 bonds (distance) P-C4' energy: -126.002 flat angles C4'-P-C4' energy: -88.346 flat angles P-C4'-P energy: -55.585 tors. eta vs tors. theta energy: 25.788 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: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2104.490386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.490386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.490386 (E_RNA) where: Base-Base interactions energy: -1353.422 where: short stacking energy: -654.087 Base-Backbone interact. energy: -1.205 local terms energy: -749.863412 where: bonds (distance) C4'-P energy: -159.789 bonds (distance) P-C4' energy: -149.679 flat angles C4'-P-C4' energy: -174.315 flat angles P-C4'-P energy: -105.405 tors. eta vs tors. theta energy: -160.676 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: 7 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -1789.277382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.277382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.277382 (E_RNA) where: Base-Base interactions energy: -1089.901 where: short stacking energy: -559.709 Base-Backbone interact. energy: -0.272 local terms energy: -699.105226 where: bonds (distance) C4'-P energy: -153.269 bonds (distance) P-C4' energy: -148.880 flat angles C4'-P-C4' energy: -166.479 flat angles P-C4'-P energy: -102.962 tors. eta vs tors. theta energy: -127.515 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: 8 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -1593.710665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.710665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.710665 (E_RNA) where: Base-Base interactions energy: -913.929 where: short stacking energy: -536.529 Base-Backbone interact. energy: 3.842 local terms energy: -683.624408 where: bonds (distance) C4'-P energy: -136.764 bonds (distance) P-C4' energy: -159.207 flat angles C4'-P-C4' energy: -170.339 flat angles P-C4'-P energy: -98.292 tors. eta vs tors. theta energy: -119.023 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: 269 Temperature: 1.092857 Total energy: -1149.487460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.487460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.487460 (E_RNA) where: Base-Base interactions energy: -565.629 where: short stacking energy: -374.500 Base-Backbone interact. energy: -2.225 local terms energy: -581.633496 where: bonds (distance) C4'-P energy: -150.691 bonds (distance) P-C4' energy: -138.701 flat angles C4'-P-C4' energy: -134.951 flat angles P-C4'-P energy: -82.940 tors. eta vs tors. theta energy: -74.350 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: 1 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -920.762869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.762869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.762869 (E_RNA) where: Base-Base interactions energy: -396.620 where: short stacking energy: -266.994 Base-Backbone interact. energy: -2.468 local terms energy: -521.674856 where: bonds (distance) C4'-P energy: -139.411 bonds (distance) P-C4' energy: -158.553 flat angles C4'-P-C4' energy: -119.099 flat angles P-C4'-P energy: -81.760 tors. eta vs tors. theta energy: -22.852 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: 5 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -717.062849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.062849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.062849 (E_RNA) where: Base-Base interactions energy: -263.620 where: short stacking energy: -203.468 Base-Backbone interact. energy: 7.730 local terms energy: -461.172843 where: bonds (distance) C4'-P energy: -117.518 bonds (distance) P-C4' energy: -148.459 flat angles C4'-P-C4' energy: -118.017 flat angles P-C4'-P energy: -94.858 tors. eta vs tors. theta energy: 17.680 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: 3 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -603.737727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.737727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.737727 (E_RNA) where: Base-Base interactions energy: -213.097 where: short stacking energy: -183.592 Base-Backbone interact. energy: 4.267 local terms energy: -394.907097 where: bonds (distance) C4'-P energy: -132.434 bonds (distance) P-C4' energy: -130.486 flat angles C4'-P-C4' energy: -92.192 flat angles P-C4'-P energy: -63.012 tors. eta vs tors. theta energy: 23.217 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: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -614.176216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.176216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.176216 (E_RNA) where: Base-Base interactions energy: -186.049 where: short stacking energy: -162.902 Base-Backbone interact. energy: 2.834 local terms energy: -430.961372 where: bonds (distance) C4'-P energy: -131.415 bonds (distance) P-C4' energy: -118.579 flat angles C4'-P-C4' energy: -131.024 flat angles P-C4'-P energy: -67.203 tors. eta vs tors. theta energy: 17.259 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: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2095.768777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.768777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.768777 (E_RNA) where: Base-Base interactions energy: -1329.359 where: short stacking energy: -635.713 Base-Backbone interact. energy: -3.015 local terms energy: -763.394735 where: bonds (distance) C4'-P energy: -160.803 bonds (distance) P-C4' energy: -167.808 flat angles C4'-P-C4' energy: -167.195 flat angles P-C4'-P energy: -104.841 tors. eta vs tors. theta energy: -162.747 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: 7 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -1726.212047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.212047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.212047 (E_RNA) where: Base-Base interactions energy: -1029.569 where: short stacking energy: -561.772 Base-Backbone interact. energy: -0.653 local terms energy: -695.990092 where: bonds (distance) C4'-P energy: -150.167 bonds (distance) P-C4' energy: -144.971 flat angles C4'-P-C4' energy: -164.534 flat angles P-C4'-P energy: -100.272 tors. eta vs tors. theta energy: -136.046 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: 8 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -1537.454873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.454873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.454873 (E_RNA) where: Base-Base interactions energy: -859.070 where: short stacking energy: -497.653 Base-Backbone interact. energy: 1.000 local terms energy: -679.384923 where: bonds (distance) C4'-P energy: -142.295 bonds (distance) P-C4' energy: -174.342 flat angles C4'-P-C4' energy: -153.793 flat angles P-C4'-P energy: -93.956 tors. eta vs tors. theta energy: -114.999 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: 270 Temperature: 1.092857 Total energy: -1120.569725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.569725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.569725 (E_RNA) where: Base-Base interactions energy: -555.360 where: short stacking energy: -364.449 Base-Backbone interact. energy: -4.281 local terms energy: -560.928564 where: bonds (distance) C4'-P energy: -147.840 bonds (distance) P-C4' energy: -144.869 flat angles C4'-P-C4' energy: -146.061 flat angles P-C4'-P energy: -75.454 tors. eta vs tors. theta energy: -46.704 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: 1 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -935.522968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.522968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.522968 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -309.771 Base-Backbone interact. energy: 0.448 local terms energy: -514.478307 where: bonds (distance) C4'-P energy: -137.748 bonds (distance) P-C4' energy: -150.421 flat angles C4'-P-C4' energy: -109.908 flat angles P-C4'-P energy: -72.830 tors. eta vs tors. theta energy: -43.572 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: 5 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -740.265348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.265348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.265348 (E_RNA) where: Base-Base interactions energy: -285.320 where: short stacking energy: -226.259 Base-Backbone interact. energy: -0.783 local terms energy: -454.162842 where: bonds (distance) C4'-P energy: -146.730 bonds (distance) P-C4' energy: -124.771 flat angles C4'-P-C4' energy: -133.889 flat angles P-C4'-P energy: -52.810 tors. eta vs tors. theta energy: 4.037 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: 2 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -652.726633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.726633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.726633 (E_RNA) where: Base-Base interactions energy: -248.987 where: short stacking energy: -225.905 Base-Backbone interact. energy: 10.400 local terms energy: -414.140203 where: bonds (distance) C4'-P energy: -150.011 bonds (distance) P-C4' energy: -129.257 flat angles C4'-P-C4' energy: -98.708 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: 0.803 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: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -581.213726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.213726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.213726 (E_RNA) where: Base-Base interactions energy: -206.142 where: short stacking energy: -166.757 Base-Backbone interact. energy: 11.039 local terms energy: -386.110658 where: bonds (distance) C4'-P energy: -129.922 bonds (distance) P-C4' energy: -123.244 flat angles C4'-P-C4' energy: -92.895 flat angles P-C4'-P energy: -70.511 tors. eta vs tors. theta energy: 30.462 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: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2093.624734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.624734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.624734 (E_RNA) where: Base-Base interactions energy: -1336.807 where: short stacking energy: -637.835 Base-Backbone interact. energy: -4.056 local terms energy: -752.762178 where: bonds (distance) C4'-P energy: -155.618 bonds (distance) P-C4' energy: -149.343 flat angles C4'-P-C4' energy: -174.736 flat angles P-C4'-P energy: -111.940 tors. eta vs tors. theta energy: -161.125 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: 7 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -1795.387463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.387463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.387463 (E_RNA) where: Base-Base interactions energy: -1086.623 where: short stacking energy: -597.229 Base-Backbone interact. energy: -2.471 local terms energy: -706.293138 where: bonds (distance) C4'-P energy: -153.726 bonds (distance) P-C4' energy: -151.926 flat angles C4'-P-C4' energy: -157.706 flat angles P-C4'-P energy: -96.210 tors. eta vs tors. theta energy: -146.726 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: 8 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -1490.303170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.303170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.303170 (E_RNA) where: Base-Base interactions energy: -824.785 where: short stacking energy: -458.155 Base-Backbone interact. energy: -1.765 local terms energy: -663.753308 where: bonds (distance) C4'-P energy: -148.993 bonds (distance) P-C4' energy: -169.344 flat angles C4'-P-C4' energy: -146.250 flat angles P-C4'-P energy: -98.535 tors. eta vs tors. theta energy: -100.631 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: 271 Temperature: 1.092857 Total energy: -1118.000623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.000623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.000623 (E_RNA) where: Base-Base interactions energy: -531.840 where: short stacking energy: -318.904 Base-Backbone interact. energy: -0.174 local terms energy: -585.986507 where: bonds (distance) C4'-P energy: -129.074 bonds (distance) P-C4' energy: -174.829 flat angles C4'-P-C4' energy: -129.163 flat angles P-C4'-P energy: -97.933 tors. eta vs tors. theta energy: -54.988 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: 1 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -971.359215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.359215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.359215 (E_RNA) where: Base-Base interactions energy: -451.141 where: short stacking energy: -315.268 Base-Backbone interact. energy: 2.306 local terms energy: -522.524470 where: bonds (distance) C4'-P energy: -141.647 bonds (distance) P-C4' energy: -143.692 flat angles C4'-P-C4' energy: -139.119 flat angles P-C4'-P energy: -75.292 tors. eta vs tors. theta energy: -22.774 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: 5 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -757.390833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.390833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.390833 (E_RNA) where: Base-Base interactions energy: -308.692 where: short stacking energy: -264.777 Base-Backbone interact. energy: 0.670 local terms energy: -449.368294 where: bonds (distance) C4'-P energy: -125.979 bonds (distance) P-C4' energy: -147.256 flat angles C4'-P-C4' energy: -122.190 flat angles P-C4'-P energy: -70.276 tors. eta vs tors. theta energy: 16.332 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: 2 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -626.074023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.074023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.074023 (E_RNA) where: Base-Base interactions energy: -205.086 where: short stacking energy: -169.081 Base-Backbone interact. energy: 4.608 local terms energy: -425.596145 where: bonds (distance) C4'-P energy: -114.137 bonds (distance) P-C4' energy: -144.457 flat angles C4'-P-C4' energy: -133.450 flat angles P-C4'-P energy: -59.163 tors. eta vs tors. theta energy: 25.611 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: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -565.345995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.345995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.345995 (E_RNA) where: Base-Base interactions energy: -194.314 where: short stacking energy: -177.835 Base-Backbone interact. energy: 1.353 local terms energy: -372.384744 where: bonds (distance) C4'-P energy: -123.219 bonds (distance) P-C4' energy: -131.034 flat angles C4'-P-C4' energy: -97.206 flat angles P-C4'-P energy: -62.974 tors. eta vs tors. theta energy: 42.049 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: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2126.814289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.814289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.814289 (E_RNA) where: Base-Base interactions energy: -1340.341 where: short stacking energy: -633.090 Base-Backbone interact. energy: -3.556 local terms energy: -782.917676 where: bonds (distance) C4'-P energy: -151.461 bonds (distance) P-C4' energy: -172.596 flat angles C4'-P-C4' energy: -175.014 flat angles P-C4'-P energy: -120.842 tors. eta vs tors. theta energy: -163.004 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: 7 ===================================== Write number: 272 Temperature: 0.964286 Total energy: -1826.277433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.277433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.277433 (E_RNA) where: Base-Base interactions energy: -1105.810 where: short stacking energy: -588.595 Base-Backbone interact. energy: -1.243 local terms energy: -719.224678 where: bonds (distance) C4'-P energy: -143.816 bonds (distance) P-C4' energy: -162.346 flat angles C4'-P-C4' energy: -156.930 flat angles P-C4'-P energy: -114.485 tors. eta vs tors. theta energy: -141.648 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: 8 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -1501.188126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.188126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.188126 (E_RNA) where: Base-Base interactions energy: -852.324 where: short stacking energy: -484.275 Base-Backbone interact. energy: -3.757 local terms energy: -645.106827 where: bonds (distance) C4'-P energy: -142.359 bonds (distance) P-C4' energy: -157.366 flat angles C4'-P-C4' energy: -147.934 flat angles P-C4'-P energy: -95.248 tors. eta vs tors. theta energy: -102.200 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: 272 Temperature: 1.092857 Total energy: -1178.119978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.119978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.119978 (E_RNA) where: Base-Base interactions energy: -624.671 where: short stacking energy: -386.247 Base-Backbone interact. energy: -2.118 local terms energy: -551.331726 where: bonds (distance) C4'-P energy: -123.844 bonds (distance) P-C4' energy: -134.737 flat angles C4'-P-C4' energy: -144.678 flat angles P-C4'-P energy: -82.434 tors. eta vs tors. theta energy: -65.639 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: 1 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -933.702538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.702538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.702538 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -317.168 Base-Backbone interact. energy: -0.711 local terms energy: -504.393231 where: bonds (distance) C4'-P energy: -146.225 bonds (distance) P-C4' energy: -142.716 flat angles C4'-P-C4' energy: -119.708 flat angles P-C4'-P energy: -69.404 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -788.805565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.805565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.805565 (E_RNA) where: Base-Base interactions energy: -312.656 where: short stacking energy: -269.877 Base-Backbone interact. energy: -0.752 local terms energy: -475.398147 where: bonds (distance) C4'-P energy: -115.009 bonds (distance) P-C4' energy: -135.856 flat angles C4'-P-C4' energy: -129.411 flat angles P-C4'-P energy: -88.810 tors. eta vs tors. theta energy: -6.311 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: 2 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -636.275598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.275598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.275598 (E_RNA) where: Base-Base interactions energy: -237.023 where: short stacking energy: -184.241 Base-Backbone interact. energy: 1.846 local terms energy: -401.099293 where: bonds (distance) C4'-P energy: -108.953 bonds (distance) P-C4' energy: -139.137 flat angles C4'-P-C4' energy: -104.099 flat angles P-C4'-P energy: -69.190 tors. eta vs tors. theta energy: 20.281 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: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -590.088130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.088130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.088130 (E_RNA) where: Base-Base interactions energy: -204.595 where: short stacking energy: -193.619 Base-Backbone interact. energy: -0.434 local terms energy: -385.059711 where: bonds (distance) C4'-P energy: -125.992 bonds (distance) P-C4' energy: -127.281 flat angles C4'-P-C4' energy: -118.605 flat angles P-C4'-P energy: -50.777 tors. eta vs tors. theta energy: 37.595 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: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2145.724131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.724131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.724131 (E_RNA) where: Base-Base interactions energy: -1383.055 where: short stacking energy: -649.478 Base-Backbone interact. energy: 0.142 local terms energy: -762.811049 where: bonds (distance) C4'-P energy: -152.566 bonds (distance) P-C4' energy: -157.137 flat angles C4'-P-C4' energy: -171.249 flat angles P-C4'-P energy: -112.906 tors. eta vs tors. theta energy: -168.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -1800.569972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.569972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.569972 (E_RNA) where: Base-Base interactions energy: -1062.553 where: short stacking energy: -566.685 Base-Backbone interact. energy: 2.816 local terms energy: -740.833387 where: bonds (distance) C4'-P energy: -169.861 bonds (distance) P-C4' energy: -165.121 flat angles C4'-P-C4' energy: -160.495 flat angles P-C4'-P energy: -96.408 tors. eta vs tors. theta energy: -148.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -1546.787392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.787392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.787392 (E_RNA) where: Base-Base interactions energy: -881.263 where: short stacking energy: -488.210 Base-Backbone interact. energy: -2.544 local terms energy: -662.980873 where: bonds (distance) C4'-P energy: -156.578 bonds (distance) P-C4' energy: -148.888 flat angles C4'-P-C4' energy: -153.235 flat angles P-C4'-P energy: -99.316 tors. eta vs tors. theta energy: -104.964 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: 273 Temperature: 1.092857 Total energy: -1167.828020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.828020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.828020 (E_RNA) where: Base-Base interactions energy: -577.932 where: short stacking energy: -335.453 Base-Backbone interact. energy: -3.067 local terms energy: -586.828215 where: bonds (distance) C4'-P energy: -135.709 bonds (distance) P-C4' energy: -150.842 flat angles C4'-P-C4' energy: -141.945 flat angles P-C4'-P energy: -90.470 tors. eta vs tors. theta energy: -67.863 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: 1 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -940.826159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.826159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.826159 (E_RNA) where: Base-Base interactions energy: -382.659 where: short stacking energy: -293.301 Base-Backbone interact. energy: -2.699 local terms energy: -555.467834 where: bonds (distance) C4'-P energy: -150.934 bonds (distance) P-C4' energy: -142.940 flat angles C4'-P-C4' energy: -140.618 flat angles P-C4'-P energy: -80.223 tors. eta vs tors. theta energy: -40.753 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: 5 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -740.089929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.089929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.089929 (E_RNA) where: Base-Base interactions energy: -254.503 where: short stacking energy: -220.587 Base-Backbone interact. energy: -2.200 local terms energy: -483.386554 where: bonds (distance) C4'-P energy: -135.927 bonds (distance) P-C4' energy: -135.853 flat angles C4'-P-C4' energy: -124.784 flat angles P-C4'-P energy: -68.497 tors. eta vs tors. theta energy: -18.326 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: 2 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -611.891391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.891391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.891391 (E_RNA) where: Base-Base interactions energy: -194.872 where: short stacking energy: -162.194 Base-Backbone interact. energy: -1.896 local terms energy: -415.122844 where: bonds (distance) C4'-P energy: -138.619 bonds (distance) P-C4' energy: -146.738 flat angles C4'-P-C4' energy: -107.867 flat angles P-C4'-P energy: -62.374 tors. eta vs tors. theta energy: 40.475 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: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -553.542188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.542188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.542188 (E_RNA) where: Base-Base interactions energy: -176.456 where: short stacking energy: -157.674 Base-Backbone interact. energy: -3.792 local terms energy: -373.294641 where: bonds (distance) C4'-P energy: -121.992 bonds (distance) P-C4' energy: -139.887 flat angles C4'-P-C4' energy: -87.462 flat angles P-C4'-P energy: -61.793 tors. eta vs tors. theta energy: 37.839 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: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2174.527552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.527552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.527552 (E_RNA) where: Base-Base interactions energy: -1410.710 where: short stacking energy: -641.954 Base-Backbone interact. energy: -2.306 local terms energy: -761.512096 where: bonds (distance) C4'-P energy: -148.887 bonds (distance) P-C4' energy: -167.253 flat angles C4'-P-C4' energy: -177.379 flat angles P-C4'-P energy: -102.592 tors. eta vs tors. theta energy: -165.402 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: 7 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -1843.310744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.310744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.310744 (E_RNA) where: Base-Base interactions energy: -1102.896 where: short stacking energy: -556.994 Base-Backbone interact. energy: -5.068 local terms energy: -735.346683 where: bonds (distance) C4'-P energy: -160.442 bonds (distance) P-C4' energy: -162.206 flat angles C4'-P-C4' energy: -165.364 flat angles P-C4'-P energy: -97.311 tors. eta vs tors. theta energy: -150.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -1521.285852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.285852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.285852 (E_RNA) where: Base-Base interactions energy: -847.704 where: short stacking energy: -469.001 Base-Backbone interact. energy: 0.834 local terms energy: -674.415346 where: bonds (distance) C4'-P energy: -133.417 bonds (distance) P-C4' energy: -171.715 flat angles C4'-P-C4' energy: -164.994 flat angles P-C4'-P energy: -99.246 tors. eta vs tors. theta energy: -105.043 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: 274 Temperature: 1.092857 Total energy: -1165.862315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.862315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.862315 (E_RNA) where: Base-Base interactions energy: -552.985 where: short stacking energy: -374.741 Base-Backbone interact. energy: -0.444 local terms energy: -612.433070 where: bonds (distance) C4'-P energy: -144.310 bonds (distance) P-C4' energy: -148.733 flat angles C4'-P-C4' energy: -138.006 flat angles P-C4'-P energy: -101.814 tors. eta vs tors. theta energy: -79.570 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: 1 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -890.135240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.135240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.135240 (E_RNA) where: Base-Base interactions energy: -387.803 where: short stacking energy: -258.972 Base-Backbone interact. energy: -0.227 local terms energy: -502.105809 where: bonds (distance) C4'-P energy: -152.436 bonds (distance) P-C4' energy: -139.109 flat angles C4'-P-C4' energy: -118.566 flat angles P-C4'-P energy: -70.259 tors. eta vs tors. theta energy: -21.736 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: 5 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -721.949980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.949980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.949980 (E_RNA) where: Base-Base interactions energy: -244.153 where: short stacking energy: -219.404 Base-Backbone interact. energy: 1.962 local terms energy: -479.759097 where: bonds (distance) C4'-P energy: -144.479 bonds (distance) P-C4' energy: -147.791 flat angles C4'-P-C4' energy: -134.234 flat angles P-C4'-P energy: -69.444 tors. eta vs tors. theta energy: 16.189 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: 3 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -601.475298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.475298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.475298 (E_RNA) where: Base-Base interactions energy: -203.936 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.467 local terms energy: -397.072741 where: bonds (distance) C4'-P energy: -146.597 bonds (distance) P-C4' energy: -112.298 flat angles C4'-P-C4' energy: -115.473 flat angles P-C4'-P energy: -58.692 tors. eta vs tors. theta energy: 35.988 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: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -577.554498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.554498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.554498 (E_RNA) where: Base-Base interactions energy: -194.442 where: short stacking energy: -166.166 Base-Backbone interact. energy: 12.016 local terms energy: -395.128549 where: bonds (distance) C4'-P energy: -97.819 bonds (distance) P-C4' energy: -144.562 flat angles C4'-P-C4' energy: -119.839 flat angles P-C4'-P energy: -62.686 tors. eta vs tors. theta energy: 29.777 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: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2151.183508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.183508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.183508 (E_RNA) where: Base-Base interactions energy: -1369.416 where: short stacking energy: -633.529 Base-Backbone interact. energy: -2.580 local terms energy: -779.187143 where: bonds (distance) C4'-P energy: -162.424 bonds (distance) P-C4' energy: -160.071 flat angles C4'-P-C4' energy: -166.018 flat angles P-C4'-P energy: -128.858 tors. eta vs tors. theta energy: -161.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -1815.158514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.158514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.158514 (E_RNA) where: Base-Base interactions energy: -1074.705 where: short stacking energy: -581.838 Base-Backbone interact. energy: -1.655 local terms energy: -738.798531 where: bonds (distance) C4'-P energy: -157.397 bonds (distance) P-C4' energy: -165.782 flat angles C4'-P-C4' energy: -165.051 flat angles P-C4'-P energy: -102.663 tors. eta vs tors. theta energy: -147.906 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: 8 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -1551.868419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.868419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.868419 (E_RNA) where: Base-Base interactions energy: -854.784 where: short stacking energy: -487.181 Base-Backbone interact. energy: -1.943 local terms energy: -695.141171 where: bonds (distance) C4'-P energy: -159.288 bonds (distance) P-C4' energy: -167.464 flat angles C4'-P-C4' energy: -154.775 flat angles P-C4'-P energy: -94.435 tors. eta vs tors. theta energy: -119.180 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: 275 Temperature: 1.092857 Total energy: -1181.745474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.745474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.745474 (E_RNA) where: Base-Base interactions energy: -575.947 where: short stacking energy: -407.922 Base-Backbone interact. energy: 1.873 local terms energy: -607.671901 where: bonds (distance) C4'-P energy: -147.726 bonds (distance) P-C4' energy: -150.857 flat angles C4'-P-C4' energy: -125.253 flat angles P-C4'-P energy: -105.938 tors. eta vs tors. theta energy: -77.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -901.356509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.356509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.356509 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -265.978 Base-Backbone interact. energy: -2.560 local terms energy: -512.522468 where: bonds (distance) C4'-P energy: -147.634 bonds (distance) P-C4' energy: -145.398 flat angles C4'-P-C4' energy: -122.552 flat angles P-C4'-P energy: -83.316 tors. eta vs tors. theta energy: -13.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -713.863837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.863837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.863837 (E_RNA) where: Base-Base interactions energy: -249.807 where: short stacking energy: -226.849 Base-Backbone interact. energy: 1.936 local terms energy: -465.993112 where: bonds (distance) C4'-P energy: -142.343 bonds (distance) P-C4' energy: -138.059 flat angles C4'-P-C4' energy: -130.347 flat angles P-C4'-P energy: -69.523 tors. eta vs tors. theta energy: 14.279 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: 3 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -603.040174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.040174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.040174 (E_RNA) where: Base-Base interactions energy: -193.734 where: short stacking energy: -170.633 Base-Backbone interact. energy: 7.083 local terms energy: -416.388816 where: bonds (distance) C4'-P energy: -124.346 bonds (distance) P-C4' energy: -145.683 flat angles C4'-P-C4' energy: -90.725 flat angles P-C4'-P energy: -79.897 tors. eta vs tors. theta energy: 24.263 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: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -549.647036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.647036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.647036 (E_RNA) where: Base-Base interactions energy: -195.500 where: short stacking energy: -179.806 Base-Backbone interact. energy: 1.317 local terms energy: -355.464242 where: bonds (distance) C4'-P energy: -125.216 bonds (distance) P-C4' energy: -135.665 flat angles C4'-P-C4' energy: -96.849 flat angles P-C4'-P energy: -43.730 tors. eta vs tors. theta energy: 45.995 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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2140.801483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.801483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.801483 (E_RNA) where: Base-Base interactions energy: -1380.187 where: short stacking energy: -627.028 Base-Backbone interact. energy: -5.635 local terms energy: -754.979875 where: bonds (distance) C4'-P energy: -145.198 bonds (distance) P-C4' energy: -162.819 flat angles C4'-P-C4' energy: -168.282 flat angles P-C4'-P energy: -113.853 tors. eta vs tors. theta energy: -164.829 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: 7 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -1807.605196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.605196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.605196 (E_RNA) where: Base-Base interactions energy: -1074.206 where: short stacking energy: -557.876 Base-Backbone interact. energy: -1.919 local terms energy: -731.480838 where: bonds (distance) C4'-P energy: -158.915 bonds (distance) P-C4' energy: -166.212 flat angles C4'-P-C4' energy: -163.305 flat angles P-C4'-P energy: -106.549 tors. eta vs tors. theta energy: -136.500 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: 8 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -1541.161014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.161014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.161014 (E_RNA) where: Base-Base interactions energy: -870.543 where: short stacking energy: -509.085 Base-Backbone interact. energy: -4.159 local terms energy: -666.458926 where: bonds (distance) C4'-P energy: -139.857 bonds (distance) P-C4' energy: -142.343 flat angles C4'-P-C4' energy: -154.444 flat angles P-C4'-P energy: -101.448 tors. eta vs tors. theta energy: -128.368 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: 276 Temperature: 1.092857 Total energy: -1163.160065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.160065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.160065 (E_RNA) where: Base-Base interactions energy: -558.881 where: short stacking energy: -379.314 Base-Backbone interact. energy: -1.788 local terms energy: -602.491118 where: bonds (distance) C4'-P energy: -138.106 bonds (distance) P-C4' energy: -160.910 flat angles C4'-P-C4' energy: -149.532 flat angles P-C4'-P energy: -72.600 tors. eta vs tors. theta energy: -81.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -921.742009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.742009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.742009 (E_RNA) where: Base-Base interactions energy: -396.797 where: short stacking energy: -297.814 Base-Backbone interact. energy: 2.320 local terms energy: -527.265141 where: bonds (distance) C4'-P energy: -131.078 bonds (distance) P-C4' energy: -170.574 flat angles C4'-P-C4' energy: -120.662 flat angles P-C4'-P energy: -81.325 tors. eta vs tors. theta energy: -23.627 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: 5 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -675.910126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.910126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.910126 (E_RNA) where: Base-Base interactions energy: -238.910 where: short stacking energy: -176.341 Base-Backbone interact. energy: 9.508 local terms energy: -446.508283 where: bonds (distance) C4'-P energy: -137.409 bonds (distance) P-C4' energy: -136.763 flat angles C4'-P-C4' energy: -127.793 flat angles P-C4'-P energy: -71.746 tors. eta vs tors. theta energy: 27.203 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: 2 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -594.452102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.452102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.452102 (E_RNA) where: Base-Base interactions energy: -179.381 where: short stacking energy: -160.507 Base-Backbone interact. energy: 2.206 local terms energy: -417.276993 where: bonds (distance) C4'-P energy: -117.879 bonds (distance) P-C4' energy: -135.143 flat angles C4'-P-C4' energy: -111.066 flat angles P-C4'-P energy: -86.909 tors. eta vs tors. theta energy: 33.720 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: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -540.348530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.348530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.348530 (E_RNA) where: Base-Base interactions energy: -169.410 where: short stacking energy: -149.976 Base-Backbone interact. energy: 0.747 local terms energy: -371.685357 where: bonds (distance) C4'-P energy: -125.996 bonds (distance) P-C4' energy: -129.637 flat angles C4'-P-C4' energy: -108.191 flat angles P-C4'-P energy: -49.905 tors. eta vs tors. theta energy: 42.044 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: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2140.500574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.500574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.500574 (E_RNA) where: Base-Base interactions energy: -1369.307 where: short stacking energy: -601.739 Base-Backbone interact. energy: -3.611 local terms energy: -767.582696 where: bonds (distance) C4'-P energy: -158.834 bonds (distance) P-C4' energy: -165.449 flat angles C4'-P-C4' energy: -170.500 flat angles P-C4'-P energy: -105.658 tors. eta vs tors. theta energy: -167.141 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: 7 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -1782.060758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.060758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.060758 (E_RNA) where: Base-Base interactions energy: -1065.030 where: short stacking energy: -566.991 Base-Backbone interact. energy: -4.044 local terms energy: -712.987327 where: bonds (distance) C4'-P energy: -163.780 bonds (distance) P-C4' energy: -144.802 flat angles C4'-P-C4' energy: -163.551 flat angles P-C4'-P energy: -108.168 tors. eta vs tors. theta energy: -132.686 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: 8 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -1498.069937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.069937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.069937 (E_RNA) where: Base-Base interactions energy: -878.774 where: short stacking energy: -491.025 Base-Backbone interact. energy: -2.252 local terms energy: -617.044068 where: bonds (distance) C4'-P energy: -139.438 bonds (distance) P-C4' energy: -146.301 flat angles C4'-P-C4' energy: -145.656 flat angles P-C4'-P energy: -80.035 tors. eta vs tors. theta energy: -105.613 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: 277 Temperature: 1.092857 Total energy: -1170.707143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.707143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.707143 (E_RNA) where: Base-Base interactions energy: -575.669 where: short stacking energy: -357.801 Base-Backbone interact. energy: -2.252 local terms energy: -592.786272 where: bonds (distance) C4'-P energy: -148.047 bonds (distance) P-C4' energy: -149.825 flat angles C4'-P-C4' energy: -152.142 flat angles P-C4'-P energy: -79.649 tors. eta vs tors. theta energy: -63.123 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: 1 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -937.704287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.704287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.704287 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -316.554 Base-Backbone interact. energy: 1.905 local terms energy: -500.356404 where: bonds (distance) C4'-P energy: -123.237 bonds (distance) P-C4' energy: -145.201 flat angles C4'-P-C4' energy: -131.215 flat angles P-C4'-P energy: -78.963 tors. eta vs tors. theta energy: -21.742 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: 5 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -710.866796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.866796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.866796 (E_RNA) where: Base-Base interactions energy: -280.534 where: short stacking energy: -220.828 Base-Backbone interact. energy: 0.218 local terms energy: -430.551264 where: bonds (distance) C4'-P energy: -130.233 bonds (distance) P-C4' energy: -158.035 flat angles C4'-P-C4' energy: -92.658 flat angles P-C4'-P energy: -59.354 tors. eta vs tors. theta energy: 9.728 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: 2 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -622.115981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.115981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.115981 (E_RNA) where: Base-Base interactions energy: -230.216 where: short stacking energy: -193.002 Base-Backbone interact. energy: 0.462 local terms energy: -392.362564 where: bonds (distance) C4'-P energy: -122.738 bonds (distance) P-C4' energy: -149.622 flat angles C4'-P-C4' energy: -96.911 flat angles P-C4'-P energy: -60.243 tors. eta vs tors. theta energy: 37.152 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: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -623.235711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.235711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.235711 (E_RNA) where: Base-Base interactions energy: -194.529 where: short stacking energy: -186.501 Base-Backbone interact. energy: -2.440 local terms energy: -426.266924 where: bonds (distance) C4'-P energy: -139.860 bonds (distance) P-C4' energy: -148.059 flat angles C4'-P-C4' energy: -112.134 flat angles P-C4'-P energy: -63.707 tors. eta vs tors. theta energy: 37.493 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: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2149.020467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.020467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.020467 (E_RNA) where: Base-Base interactions energy: -1372.397 where: short stacking energy: -639.376 Base-Backbone interact. energy: -1.249 local terms energy: -775.374328 where: bonds (distance) C4'-P energy: -161.241 bonds (distance) P-C4' energy: -168.918 flat angles C4'-P-C4' energy: -165.321 flat angles P-C4'-P energy: -102.110 tors. eta vs tors. theta energy: -177.785 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: 7 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -1797.825402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.825402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.825402 (E_RNA) where: Base-Base interactions energy: -1082.795 where: short stacking energy: -597.849 Base-Backbone interact. energy: -1.500 local terms energy: -713.530058 where: bonds (distance) C4'-P energy: -136.441 bonds (distance) P-C4' energy: -174.346 flat angles C4'-P-C4' energy: -158.360 flat angles P-C4'-P energy: -91.565 tors. eta vs tors. theta energy: -152.817 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: 8 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -1459.386890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.386890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.386890 (E_RNA) where: Base-Base interactions energy: -816.262 where: short stacking energy: -473.207 Base-Backbone interact. energy: -2.565 local terms energy: -640.560524 where: bonds (distance) C4'-P energy: -144.873 bonds (distance) P-C4' energy: -144.718 flat angles C4'-P-C4' energy: -150.166 flat angles P-C4'-P energy: -100.981 tors. eta vs tors. theta energy: -99.821 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: 278 Temperature: 1.092857 Total energy: -1219.496372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.496372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.496372 (E_RNA) where: Base-Base interactions energy: -621.571 where: short stacking energy: -390.373 Base-Backbone interact. energy: -0.937 local terms energy: -596.988747 where: bonds (distance) C4'-P energy: -134.002 bonds (distance) P-C4' energy: -160.971 flat angles C4'-P-C4' energy: -150.156 flat angles P-C4'-P energy: -72.130 tors. eta vs tors. theta energy: -79.731 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: 1 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -909.129599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.129599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.129599 (E_RNA) where: Base-Base interactions energy: -389.373 where: short stacking energy: -301.369 Base-Backbone interact. energy: -0.226 local terms energy: -519.530889 where: bonds (distance) C4'-P energy: -123.119 bonds (distance) P-C4' energy: -151.393 flat angles C4'-P-C4' energy: -131.357 flat angles P-C4'-P energy: -82.699 tors. eta vs tors. theta energy: -30.963 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: 5 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -730.060525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.060525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.060525 (E_RNA) where: Base-Base interactions energy: -281.127 where: short stacking energy: -219.368 Base-Backbone interact. energy: -0.439 local terms energy: -448.494843 where: bonds (distance) C4'-P energy: -148.392 bonds (distance) P-C4' energy: -139.174 flat angles C4'-P-C4' energy: -117.338 flat angles P-C4'-P energy: -65.763 tors. eta vs tors. theta energy: 22.172 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: 2 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -607.936700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.936700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.936700 (E_RNA) where: Base-Base interactions energy: -197.822 where: short stacking energy: -158.605 Base-Backbone interact. energy: 5.496 local terms energy: -415.611139 where: bonds (distance) C4'-P energy: -110.390 bonds (distance) P-C4' energy: -149.469 flat angles C4'-P-C4' energy: -113.338 flat angles P-C4'-P energy: -92.690 tors. eta vs tors. theta energy: 50.276 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: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -557.076472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.076472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.076472 (E_RNA) where: Base-Base interactions energy: -184.200 where: short stacking energy: -166.101 Base-Backbone interact. energy: 8.209 local terms energy: -381.085729 where: bonds (distance) C4'-P energy: -143.676 bonds (distance) P-C4' energy: -130.876 flat angles C4'-P-C4' energy: -101.922 flat angles P-C4'-P energy: -51.305 tors. eta vs tors. theta energy: 46.693 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: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2158.323020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.323020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.323020 (E_RNA) where: Base-Base interactions energy: -1362.956 where: short stacking energy: -632.665 Base-Backbone interact. energy: -4.416 local terms energy: -790.950945 where: bonds (distance) C4'-P energy: -171.054 bonds (distance) P-C4' energy: -166.058 flat angles C4'-P-C4' energy: -171.343 flat angles P-C4'-P energy: -109.476 tors. eta vs tors. theta energy: -173.020 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: 7 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -1712.574234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.574234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.574234 (E_RNA) where: Base-Base interactions energy: -1010.549 where: short stacking energy: -521.569 Base-Backbone interact. energy: -2.062 local terms energy: -699.963580 where: bonds (distance) C4'-P energy: -141.678 bonds (distance) P-C4' energy: -166.018 flat angles C4'-P-C4' energy: -165.048 flat angles P-C4'-P energy: -95.304 tors. eta vs tors. theta energy: -131.915 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: 8 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -1467.273242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.273242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.273242 (E_RNA) where: Base-Base interactions energy: -849.608 where: short stacking energy: -465.169 Base-Backbone interact. energy: -3.283 local terms energy: -614.382890 where: bonds (distance) C4'-P energy: -149.279 bonds (distance) P-C4' energy: -136.674 flat angles C4'-P-C4' energy: -156.238 flat angles P-C4'-P energy: -78.791 tors. eta vs tors. theta energy: -93.402 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: 279 Temperature: 1.092857 Total energy: -1171.553598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.553598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.553598 (E_RNA) where: Base-Base interactions energy: -587.764 where: short stacking energy: -376.126 Base-Backbone interact. energy: -2.664 local terms energy: -581.124685 where: bonds (distance) C4'-P energy: -140.755 bonds (distance) P-C4' energy: -158.202 flat angles C4'-P-C4' energy: -138.908 flat angles P-C4'-P energy: -81.821 tors. eta vs tors. theta energy: -61.439 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: 1 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -927.861956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.861956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.861956 (E_RNA) where: Base-Base interactions energy: -421.462 where: short stacking energy: -322.045 Base-Backbone interact. energy: 3.333 local terms energy: -509.732294 where: bonds (distance) C4'-P energy: -141.200 bonds (distance) P-C4' energy: -139.703 flat angles C4'-P-C4' energy: -125.607 flat angles P-C4'-P energy: -81.567 tors. eta vs tors. theta energy: -21.656 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: 2 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -685.611663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.611663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.611663 (E_RNA) where: Base-Base interactions energy: -247.926 where: short stacking energy: -199.721 Base-Backbone interact. energy: 0.869 local terms energy: -438.553823 where: bonds (distance) C4'-P energy: -134.629 bonds (distance) P-C4' energy: -155.653 flat angles C4'-P-C4' energy: -113.617 flat angles P-C4'-P energy: -53.801 tors. eta vs tors. theta energy: 19.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -628.839226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.839226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.839226 (E_RNA) where: Base-Base interactions energy: -206.723 where: short stacking energy: -183.359 Base-Backbone interact. energy: -2.272 local terms energy: -419.844492 where: bonds (distance) C4'-P energy: -143.803 bonds (distance) P-C4' energy: -137.435 flat angles C4'-P-C4' energy: -88.453 flat angles P-C4'-P energy: -67.439 tors. eta vs tors. theta energy: 17.285 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: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -538.249316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.249316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.249316 (E_RNA) where: Base-Base interactions energy: -172.240 where: short stacking energy: -124.330 Base-Backbone interact. energy: 13.022 local terms energy: -379.031718 where: bonds (distance) C4'-P energy: -133.620 bonds (distance) P-C4' energy: -143.002 flat angles C4'-P-C4' energy: -85.419 flat angles P-C4'-P energy: -69.523 tors. eta vs tors. theta energy: 52.532 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: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2189.236213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.236213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.236213 (E_RNA) where: Base-Base interactions energy: -1428.488 where: short stacking energy: -670.125 Base-Backbone interact. energy: -2.939 local terms energy: -757.809059 where: bonds (distance) C4'-P energy: -142.959 bonds (distance) P-C4' energy: -167.411 flat angles C4'-P-C4' energy: -164.369 flat angles P-C4'-P energy: -107.771 tors. eta vs tors. theta energy: -175.298 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: 7 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -1777.074105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.074105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.074105 (E_RNA) where: Base-Base interactions energy: -1058.327 where: short stacking energy: -544.486 Base-Backbone interact. energy: -1.118 local terms energy: -717.628483 where: bonds (distance) C4'-P energy: -155.226 bonds (distance) P-C4' energy: -158.829 flat angles C4'-P-C4' energy: -156.909 flat angles P-C4'-P energy: -110.204 tors. eta vs tors. theta energy: -136.461 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: 8 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -1484.754767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.754767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.754767 (E_RNA) where: Base-Base interactions energy: -834.598 where: short stacking energy: -453.903 Base-Backbone interact. energy: -6.906 local terms energy: -643.249866 where: bonds (distance) C4'-P energy: -135.932 bonds (distance) P-C4' energy: -160.569 flat angles C4'-P-C4' energy: -151.844 flat angles P-C4'-P energy: -101.052 tors. eta vs tors. theta energy: -93.854 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: 280 Temperature: 1.092857 Total energy: -1200.562650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.562650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.562650 (E_RNA) where: Base-Base interactions energy: -591.595 where: short stacking energy: -375.748 Base-Backbone interact. energy: 0.411 local terms energy: -609.379097 where: bonds (distance) C4'-P energy: -136.523 bonds (distance) P-C4' energy: -148.941 flat angles C4'-P-C4' energy: -144.929 flat angles P-C4'-P energy: -80.191 tors. eta vs tors. theta energy: -98.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -901.893790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.893790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.893790 (E_RNA) where: Base-Base interactions energy: -387.328 where: short stacking energy: -275.247 Base-Backbone interact. energy: 0.401 local terms energy: -514.966664 where: bonds (distance) C4'-P energy: -149.829 bonds (distance) P-C4' energy: -155.999 flat angles C4'-P-C4' energy: -113.644 flat angles P-C4'-P energy: -84.892 tors. eta vs tors. theta energy: -10.602 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: 2 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -712.335610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.335610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.335610 (E_RNA) where: Base-Base interactions energy: -238.431 where: short stacking energy: -218.499 Base-Backbone interact. energy: -2.381 local terms energy: -471.523447 where: bonds (distance) C4'-P energy: -146.342 bonds (distance) P-C4' energy: -131.564 flat angles C4'-P-C4' energy: -121.475 flat angles P-C4'-P energy: -81.825 tors. eta vs tors. theta energy: 9.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -697.152719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.152719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.152719 (E_RNA) where: Base-Base interactions energy: -269.238 where: short stacking energy: -180.321 Base-Backbone interact. energy: -2.481 local terms energy: -425.433797 where: bonds (distance) C4'-P energy: -128.245 bonds (distance) P-C4' energy: -152.025 flat angles C4'-P-C4' energy: -115.576 flat angles P-C4'-P energy: -63.201 tors. eta vs tors. theta energy: 33.613 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: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -583.715393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.715393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.715393 (E_RNA) where: Base-Base interactions energy: -196.073 where: short stacking energy: -170.312 Base-Backbone interact. energy: 5.409 local terms energy: -393.050944 where: bonds (distance) C4'-P energy: -139.411 bonds (distance) P-C4' energy: -139.874 flat angles C4'-P-C4' energy: -102.883 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: 20.738 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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2175.872676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.872676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.872676 (E_RNA) where: Base-Base interactions energy: -1403.651 where: short stacking energy: -644.877 Base-Backbone interact. energy: -2.034 local terms energy: -770.187299 where: bonds (distance) C4'-P energy: -164.561 bonds (distance) P-C4' energy: -154.470 flat angles C4'-P-C4' energy: -181.638 flat angles P-C4'-P energy: -98.608 tors. eta vs tors. theta energy: -170.910 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: 7 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -1792.559164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.559164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.559164 (E_RNA) where: Base-Base interactions energy: -1060.927 where: short stacking energy: -548.494 Base-Backbone interact. energy: -5.160 local terms energy: -726.471240 where: bonds (distance) C4'-P energy: -143.885 bonds (distance) P-C4' energy: -160.495 flat angles C4'-P-C4' energy: -164.263 flat angles P-C4'-P energy: -117.621 tors. eta vs tors. theta energy: -140.207 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: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -1515.118673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.118673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.118673 (E_RNA) where: Base-Base interactions energy: -877.124 where: short stacking energy: -477.056 Base-Backbone interact. energy: 1.764 local terms energy: -639.758448 where: bonds (distance) C4'-P energy: -137.004 bonds (distance) P-C4' energy: -155.887 flat angles C4'-P-C4' energy: -147.195 flat angles P-C4'-P energy: -103.467 tors. eta vs tors. theta energy: -96.206 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: 281 Temperature: 1.092857 Total energy: -1135.622575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.622575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.622575 (E_RNA) where: Base-Base interactions energy: -576.229 where: short stacking energy: -384.234 Base-Backbone interact. energy: -0.263 local terms energy: -559.130576 where: bonds (distance) C4'-P energy: -134.389 bonds (distance) P-C4' energy: -141.489 flat angles C4'-P-C4' energy: -143.902 flat angles P-C4'-P energy: -68.296 tors. eta vs tors. theta energy: -71.055 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: 1 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -889.128438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.128438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.128438 (E_RNA) where: Base-Base interactions energy: -374.518 where: short stacking energy: -301.514 Base-Backbone interact. energy: -0.485 local terms energy: -514.125295 where: bonds (distance) C4'-P energy: -126.309 bonds (distance) P-C4' energy: -147.868 flat angles C4'-P-C4' energy: -139.307 flat angles P-C4'-P energy: -74.389 tors. eta vs tors. theta energy: -26.252 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: 5 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -751.406319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.406319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.406319 (E_RNA) where: Base-Base interactions energy: -263.045 where: short stacking energy: -216.257 Base-Backbone interact. energy: -0.382 local terms energy: -487.979090 where: bonds (distance) C4'-P energy: -136.885 bonds (distance) P-C4' energy: -148.362 flat angles C4'-P-C4' energy: -113.514 flat angles P-C4'-P energy: -80.021 tors. eta vs tors. theta energy: -9.195 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: 2 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -646.437167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.437167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.437167 (E_RNA) where: Base-Base interactions energy: -210.442 where: short stacking energy: -170.443 Base-Backbone interact. energy: 4.918 local terms energy: -440.912497 where: bonds (distance) C4'-P energy: -153.065 bonds (distance) P-C4' energy: -139.828 flat angles C4'-P-C4' energy: -133.663 flat angles P-C4'-P energy: -46.359 tors. eta vs tors. theta energy: 32.003 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: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -564.914188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.914188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.914188 (E_RNA) where: Base-Base interactions energy: -175.456 where: short stacking energy: -158.737 Base-Backbone interact. energy: -0.621 local terms energy: -388.836763 where: bonds (distance) C4'-P energy: -132.675 bonds (distance) P-C4' energy: -143.803 flat angles C4'-P-C4' energy: -91.527 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: 16.813 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: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2222.198571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.198571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.198571 (E_RNA) where: Base-Base interactions energy: -1421.468 where: short stacking energy: -654.926 Base-Backbone interact. energy: -6.320 local terms energy: -794.410656 where: bonds (distance) C4'-P energy: -174.264 bonds (distance) P-C4' energy: -168.472 flat angles C4'-P-C4' energy: -176.616 flat angles P-C4'-P energy: -101.139 tors. eta vs tors. theta energy: -173.920 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: 7 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -1809.642006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.642006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.642006 (E_RNA) where: Base-Base interactions energy: -1086.296 where: short stacking energy: -557.971 Base-Backbone interact. energy: -2.268 local terms energy: -721.077871 where: bonds (distance) C4'-P energy: -150.588 bonds (distance) P-C4' energy: -157.660 flat angles C4'-P-C4' energy: -162.687 flat angles P-C4'-P energy: -108.925 tors. eta vs tors. theta energy: -141.218 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: 8 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -1549.135469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.135469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.135469 (E_RNA) where: Base-Base interactions energy: -890.152 where: short stacking energy: -474.657 Base-Backbone interact. energy: -2.812 local terms energy: -656.171653 where: bonds (distance) C4'-P energy: -159.455 bonds (distance) P-C4' energy: -151.850 flat angles C4'-P-C4' energy: -169.072 flat angles P-C4'-P energy: -96.430 tors. eta vs tors. theta energy: -79.365 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: 282 Temperature: 1.092857 Total energy: -1123.865287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.865287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.865287 (E_RNA) where: Base-Base interactions energy: -545.771 where: short stacking energy: -356.280 Base-Backbone interact. energy: -1.735 local terms energy: -576.359136 where: bonds (distance) C4'-P energy: -153.182 bonds (distance) P-C4' energy: -148.366 flat angles C4'-P-C4' energy: -137.148 flat angles P-C4'-P energy: -88.244 tors. eta vs tors. theta energy: -49.420 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: 1 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -949.495099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.495099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.495099 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -309.376 Base-Backbone interact. energy: -3.128 local terms energy: -535.231126 where: bonds (distance) C4'-P energy: -118.916 bonds (distance) P-C4' energy: -149.897 flat angles C4'-P-C4' energy: -139.042 flat angles P-C4'-P energy: -90.807 tors. eta vs tors. theta energy: -36.568 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: 5 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -734.510117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.510117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.510117 (E_RNA) where: Base-Base interactions energy: -264.806 where: short stacking energy: -201.899 Base-Backbone interact. energy: 3.916 local terms energy: -473.620202 where: bonds (distance) C4'-P energy: -116.219 bonds (distance) P-C4' energy: -142.007 flat angles C4'-P-C4' energy: -132.508 flat angles P-C4'-P energy: -94.710 tors. eta vs tors. theta energy: 11.825 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: 2 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -687.955485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.955485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.955485 (E_RNA) where: Base-Base interactions energy: -262.922 where: short stacking energy: -220.747 Base-Backbone interact. energy: 4.426 local terms energy: -429.459262 where: bonds (distance) C4'-P energy: -115.125 bonds (distance) P-C4' energy: -130.365 flat angles C4'-P-C4' energy: -117.781 flat angles P-C4'-P energy: -67.959 tors. eta vs tors. theta energy: 1.771 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: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -518.008841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.008841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.008841 (E_RNA) where: Base-Base interactions energy: -162.207 where: short stacking energy: -118.656 Base-Backbone interact. energy: -0.506 local terms energy: -355.296680 where: bonds (distance) C4'-P energy: -130.640 bonds (distance) P-C4' energy: -124.026 flat angles C4'-P-C4' energy: -110.388 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: 49.005 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: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2217.290970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.290970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.290970 (E_RNA) where: Base-Base interactions energy: -1434.876 where: short stacking energy: -651.064 Base-Backbone interact. energy: 1.155 local terms energy: -783.570621 where: bonds (distance) C4'-P energy: -166.520 bonds (distance) P-C4' energy: -161.986 flat angles C4'-P-C4' energy: -178.286 flat angles P-C4'-P energy: -104.400 tors. eta vs tors. theta energy: -172.378 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: 7 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -1771.555229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.555229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.555229 (E_RNA) where: Base-Base interactions energy: -1054.988 where: short stacking energy: -563.953 Base-Backbone interact. energy: -0.310 local terms energy: -716.256766 where: bonds (distance) C4'-P energy: -177.335 bonds (distance) P-C4' energy: -162.475 flat angles C4'-P-C4' energy: -149.594 flat angles P-C4'-P energy: -98.999 tors. eta vs tors. theta energy: -127.854 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: 8 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -1514.353038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.353038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.353038 (E_RNA) where: Base-Base interactions energy: -842.954 where: short stacking energy: -465.625 Base-Backbone interact. energy: 0.173 local terms energy: -671.571961 where: bonds (distance) C4'-P energy: -154.521 bonds (distance) P-C4' energy: -149.012 flat angles C4'-P-C4' energy: -157.136 flat angles P-C4'-P energy: -100.041 tors. eta vs tors. theta energy: -110.862 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: 283 Temperature: 1.092857 Total energy: -1125.666199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.666199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.666199 (E_RNA) where: Base-Base interactions energy: -525.140 where: short stacking energy: -378.392 Base-Backbone interact. energy: -1.505 local terms energy: -599.020692 where: bonds (distance) C4'-P energy: -137.274 bonds (distance) P-C4' energy: -163.978 flat angles C4'-P-C4' energy: -143.395 flat angles P-C4'-P energy: -89.106 tors. eta vs tors. theta energy: -65.267 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: 1 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -890.592159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.592159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.592159 (E_RNA) where: Base-Base interactions energy: -394.204 where: short stacking energy: -287.122 Base-Backbone interact. energy: 14.615 local terms energy: -511.002657 where: bonds (distance) C4'-P energy: -129.936 bonds (distance) P-C4' energy: -152.757 flat angles C4'-P-C4' energy: -127.941 flat angles P-C4'-P energy: -85.187 tors. eta vs tors. theta energy: -15.182 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: 5 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -704.062586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.062586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.062586 (E_RNA) where: Base-Base interactions energy: -272.991 where: short stacking energy: -205.571 Base-Backbone interact. energy: 3.343 local terms energy: -434.414275 where: bonds (distance) C4'-P energy: -142.757 bonds (distance) P-C4' energy: -135.175 flat angles C4'-P-C4' energy: -93.314 flat angles P-C4'-P energy: -83.727 tors. eta vs tors. theta energy: 20.559 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: 2 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -649.509657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.509657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.509657 (E_RNA) where: Base-Base interactions energy: -206.766 where: short stacking energy: -171.337 Base-Backbone interact. energy: 2.510 local terms energy: -445.253978 where: bonds (distance) C4'-P energy: -129.081 bonds (distance) P-C4' energy: -146.465 flat angles C4'-P-C4' energy: -102.606 flat angles P-C4'-P energy: -70.608 tors. eta vs tors. theta energy: 3.506 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: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -528.760774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.760774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.760774 (E_RNA) where: Base-Base interactions energy: -195.850 where: short stacking energy: -165.795 Base-Backbone interact. energy: -2.942 local terms energy: -329.969139 where: bonds (distance) C4'-P energy: -115.935 bonds (distance) P-C4' energy: -120.059 flat angles C4'-P-C4' energy: -81.756 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: 31.565 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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2198.099003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.099003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.099003 (E_RNA) where: Base-Base interactions energy: -1429.107 where: short stacking energy: -612.975 Base-Backbone interact. energy: -5.097 local terms energy: -763.894989 where: bonds (distance) C4'-P energy: -164.288 bonds (distance) P-C4' energy: -158.077 flat angles C4'-P-C4' energy: -163.572 flat angles P-C4'-P energy: -110.769 tors. eta vs tors. theta energy: -167.189 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: 7 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -1803.094966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.094966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.094966 (E_RNA) where: Base-Base interactions energy: -1103.447 where: short stacking energy: -589.269 Base-Backbone interact. energy: -2.268 local terms energy: -697.380195 where: bonds (distance) C4'-P energy: -148.455 bonds (distance) P-C4' energy: -151.735 flat angles C4'-P-C4' energy: -165.508 flat angles P-C4'-P energy: -90.377 tors. eta vs tors. theta energy: -141.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -1532.128022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.128022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.128022 (E_RNA) where: Base-Base interactions energy: -855.127 where: short stacking energy: -478.082 Base-Backbone interact. energy: -2.077 local terms energy: -674.923792 where: bonds (distance) C4'-P energy: -155.497 bonds (distance) P-C4' energy: -164.687 flat angles C4'-P-C4' energy: -155.196 flat angles P-C4'-P energy: -97.785 tors. eta vs tors. theta energy: -101.759 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: 284 Temperature: 1.092857 Total energy: -1130.034679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.034679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.034679 (E_RNA) where: Base-Base interactions energy: -523.198 where: short stacking energy: -351.166 Base-Backbone interact. energy: -2.263 local terms energy: -604.573735 where: bonds (distance) C4'-P energy: -134.380 bonds (distance) P-C4' energy: -162.882 flat angles C4'-P-C4' energy: -152.386 flat angles P-C4'-P energy: -96.603 tors. eta vs tors. theta energy: -58.323 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: 1 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -953.332525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.332525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.332525 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -303.593 Base-Backbone interact. energy: -2.906 local terms energy: -539.427054 where: bonds (distance) C4'-P energy: -155.304 bonds (distance) P-C4' energy: -133.420 flat angles C4'-P-C4' energy: -143.780 flat angles P-C4'-P energy: -79.708 tors. eta vs tors. theta energy: -27.214 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: 5 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -817.270285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.270285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.270285 (E_RNA) where: Base-Base interactions energy: -315.666 where: short stacking energy: -248.070 Base-Backbone interact. energy: 0.819 local terms energy: -502.423585 where: bonds (distance) C4'-P energy: -132.866 bonds (distance) P-C4' energy: -158.471 flat angles C4'-P-C4' energy: -122.303 flat angles P-C4'-P energy: -81.657 tors. eta vs tors. theta energy: -7.127 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: 2 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -662.246104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.246104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.246104 (E_RNA) where: Base-Base interactions energy: -225.868 where: short stacking energy: -186.928 Base-Backbone interact. energy: -1.159 local terms energy: -435.218860 where: bonds (distance) C4'-P energy: -130.708 bonds (distance) P-C4' energy: -151.626 flat angles C4'-P-C4' energy: -121.583 flat angles P-C4'-P energy: -62.449 tors. eta vs tors. theta energy: 31.146 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: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -611.986525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.986525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.986525 (E_RNA) where: Base-Base interactions energy: -185.901 where: short stacking energy: -175.507 Base-Backbone interact. energy: 2.230 local terms energy: -428.315410 where: bonds (distance) C4'-P energy: -121.183 bonds (distance) P-C4' energy: -146.384 flat angles C4'-P-C4' energy: -121.634 flat angles P-C4'-P energy: -67.977 tors. eta vs tors. theta energy: 28.863 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: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2219.716691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.716691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.716691 (E_RNA) where: Base-Base interactions energy: -1453.470 where: short stacking energy: -616.503 Base-Backbone interact. energy: -3.976 local terms energy: -762.270144 where: bonds (distance) C4'-P energy: -144.908 bonds (distance) P-C4' energy: -163.044 flat angles C4'-P-C4' energy: -176.279 flat angles P-C4'-P energy: -116.484 tors. eta vs tors. theta energy: -161.555 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: 7 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -1781.629334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.629334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.629334 (E_RNA) where: Base-Base interactions energy: -1088.422 where: short stacking energy: -561.198 Base-Backbone interact. energy: 3.108 local terms energy: -696.315270 where: bonds (distance) C4'-P energy: -150.178 bonds (distance) P-C4' energy: -153.738 flat angles C4'-P-C4' energy: -160.480 flat angles P-C4'-P energy: -105.658 tors. eta vs tors. theta energy: -126.261 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: 8 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -1523.405556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.405556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.405556 (E_RNA) where: Base-Base interactions energy: -862.433 where: short stacking energy: -496.639 Base-Backbone interact. energy: -2.510 local terms energy: -658.462347 where: bonds (distance) C4'-P energy: -156.968 bonds (distance) P-C4' energy: -135.011 flat angles C4'-P-C4' energy: -158.751 flat angles P-C4'-P energy: -99.228 tors. eta vs tors. theta energy: -108.505 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: 285 Temperature: 1.092857 Total energy: -1123.742066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.742066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.742066 (E_RNA) where: Base-Base interactions energy: -527.046 where: short stacking energy: -353.370 Base-Backbone interact. energy: -1.555 local terms energy: -595.141125 where: bonds (distance) C4'-P energy: -141.058 bonds (distance) P-C4' energy: -156.298 flat angles C4'-P-C4' energy: -153.363 flat angles P-C4'-P energy: -82.368 tors. eta vs tors. theta energy: -62.054 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: 1 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -966.171660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.171660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.171660 (E_RNA) where: Base-Base interactions energy: -436.781 where: short stacking energy: -318.563 Base-Backbone interact. energy: 1.790 local terms energy: -531.181368 where: bonds (distance) C4'-P energy: -145.787 bonds (distance) P-C4' energy: -130.205 flat angles C4'-P-C4' energy: -152.010 flat angles P-C4'-P energy: -64.784 tors. eta vs tors. theta energy: -38.395 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: 5 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -747.996882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.996882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.996882 (E_RNA) where: Base-Base interactions energy: -301.376 where: short stacking energy: -208.108 Base-Backbone interact. energy: 4.705 local terms energy: -451.325628 where: bonds (distance) C4'-P energy: -118.731 bonds (distance) P-C4' energy: -139.212 flat angles C4'-P-C4' energy: -131.457 flat angles P-C4'-P energy: -82.098 tors. eta vs tors. theta energy: 20.173 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: 2 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -622.560275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.560275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.560275 (E_RNA) where: Base-Base interactions energy: -223.360 where: short stacking energy: -184.656 Base-Backbone interact. energy: 0.817 local terms energy: -400.017656 where: bonds (distance) C4'-P energy: -120.273 bonds (distance) P-C4' energy: -139.591 flat angles C4'-P-C4' energy: -85.064 flat angles P-C4'-P energy: -68.135 tors. eta vs tors. theta energy: 13.045 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: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -538.084043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.084043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.084043 (E_RNA) where: Base-Base interactions energy: -176.023 where: short stacking energy: -156.756 Base-Backbone interact. energy: 5.541 local terms energy: -367.602615 where: bonds (distance) C4'-P energy: -104.854 bonds (distance) P-C4' energy: -137.279 flat angles C4'-P-C4' energy: -104.888 flat angles P-C4'-P energy: -70.574 tors. eta vs tors. theta energy: 49.992 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: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2218.493696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.493696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.493696 (E_RNA) where: Base-Base interactions energy: -1446.230 where: short stacking energy: -646.505 Base-Backbone interact. energy: -5.313 local terms energy: -766.950696 where: bonds (distance) C4'-P energy: -146.438 bonds (distance) P-C4' energy: -176.238 flat angles C4'-P-C4' energy: -166.442 flat angles P-C4'-P energy: -108.268 tors. eta vs tors. theta energy: -169.565 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: 7 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -1843.706691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.706691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.706691 (E_RNA) where: Base-Base interactions energy: -1097.686 where: short stacking energy: -546.150 Base-Backbone interact. energy: -0.048 local terms energy: -745.972462 where: bonds (distance) C4'-P energy: -165.463 bonds (distance) P-C4' energy: -149.342 flat angles C4'-P-C4' energy: -171.600 flat angles P-C4'-P energy: -116.846 tors. eta vs tors. theta energy: -142.722 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: 8 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -1506.833785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.833785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.833785 (E_RNA) where: Base-Base interactions energy: -848.302 where: short stacking energy: -498.427 Base-Backbone interact. energy: 4.849 local terms energy: -663.379972 where: bonds (distance) C4'-P energy: -144.857 bonds (distance) P-C4' energy: -147.094 flat angles C4'-P-C4' energy: -165.935 flat angles P-C4'-P energy: -100.841 tors. eta vs tors. theta energy: -104.654 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: 286 Temperature: 1.092857 Total energy: -1169.372610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.372610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.372610 (E_RNA) where: Base-Base interactions energy: -584.573 where: short stacking energy: -377.078 Base-Backbone interact. energy: 0.777 local terms energy: -585.576080 where: bonds (distance) C4'-P energy: -137.201 bonds (distance) P-C4' energy: -145.346 flat angles C4'-P-C4' energy: -153.832 flat angles P-C4'-P energy: -84.776 tors. eta vs tors. theta energy: -64.421 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: 1 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -892.383642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.383642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.383642 (E_RNA) where: Base-Base interactions energy: -374.750 where: short stacking energy: -278.135 Base-Backbone interact. energy: 2.847 local terms energy: -520.480744 where: bonds (distance) C4'-P energy: -148.456 bonds (distance) P-C4' energy: -153.640 flat angles C4'-P-C4' energy: -137.428 flat angles P-C4'-P energy: -69.331 tors. eta vs tors. theta energy: -11.626 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: 5 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -766.211352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.211352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.211352 (E_RNA) where: Base-Base interactions energy: -309.704 where: short stacking energy: -221.371 Base-Backbone interact. energy: 4.093 local terms energy: -460.600766 where: bonds (distance) C4'-P energy: -133.365 bonds (distance) P-C4' energy: -128.067 flat angles C4'-P-C4' energy: -134.209 flat angles P-C4'-P energy: -70.395 tors. eta vs tors. theta energy: 5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -638.788751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.788751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.788751 (E_RNA) where: Base-Base interactions energy: -252.221 where: short stacking energy: -189.012 Base-Backbone interact. energy: 0.602 local terms energy: -387.170450 where: bonds (distance) C4'-P energy: -131.894 bonds (distance) P-C4' energy: -113.139 flat angles C4'-P-C4' energy: -108.202 flat angles P-C4'-P energy: -62.093 tors. eta vs tors. theta energy: 28.158 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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -590.504525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.504525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.504525 (E_RNA) where: Base-Base interactions energy: -187.164 where: short stacking energy: -158.833 Base-Backbone interact. energy: 2.197 local terms energy: -405.537874 where: bonds (distance) C4'-P energy: -128.649 bonds (distance) P-C4' energy: -146.089 flat angles C4'-P-C4' energy: -101.257 flat angles P-C4'-P energy: -71.601 tors. eta vs tors. theta energy: 42.057 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: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2166.137419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.137419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.137419 (E_RNA) where: Base-Base interactions energy: -1400.745 where: short stacking energy: -668.627 Base-Backbone interact. energy: -3.575 local terms energy: -761.817267 where: bonds (distance) C4'-P energy: -161.514 bonds (distance) P-C4' energy: -166.465 flat angles C4'-P-C4' energy: -161.881 flat angles P-C4'-P energy: -111.657 tors. eta vs tors. theta energy: -160.300 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: 7 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -1771.629950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.629950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.629950 (E_RNA) where: Base-Base interactions energy: -1089.040 where: short stacking energy: -538.019 Base-Backbone interact. energy: -2.532 local terms energy: -680.058343 where: bonds (distance) C4'-P energy: -155.704 bonds (distance) P-C4' energy: -155.283 flat angles C4'-P-C4' energy: -152.274 flat angles P-C4'-P energy: -82.355 tors. eta vs tors. theta energy: -134.442 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: 8 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -1508.900129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.900129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.900129 (E_RNA) where: Base-Base interactions energy: -842.243 where: short stacking energy: -489.785 Base-Backbone interact. energy: -2.079 local terms energy: -664.578135 where: bonds (distance) C4'-P energy: -140.960 bonds (distance) P-C4' energy: -162.606 flat angles C4'-P-C4' energy: -144.146 flat angles P-C4'-P energy: -113.652 tors. eta vs tors. theta energy: -103.215 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: 287 Temperature: 1.092857 Total energy: -1172.060729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.060729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.060729 (E_RNA) where: Base-Base interactions energy: -605.427 where: short stacking energy: -375.625 Base-Backbone interact. energy: -0.633 local terms energy: -566.000607 where: bonds (distance) C4'-P energy: -145.492 bonds (distance) P-C4' energy: -135.540 flat angles C4'-P-C4' energy: -119.798 flat angles P-C4'-P energy: -95.291 tors. eta vs tors. theta energy: -69.879 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: 1 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -902.823703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.823703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.823703 (E_RNA) where: Base-Base interactions energy: -391.715 where: short stacking energy: -271.563 Base-Backbone interact. energy: 8.393 local terms energy: -519.501336 where: bonds (distance) C4'-P energy: -128.431 bonds (distance) P-C4' energy: -148.550 flat angles C4'-P-C4' energy: -140.568 flat angles P-C4'-P energy: -90.687 tors. eta vs tors. theta energy: -11.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -719.972895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.972895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.972895 (E_RNA) where: Base-Base interactions energy: -249.865 where: short stacking energy: -184.288 Base-Backbone interact. energy: -3.777 local terms energy: -466.330840 where: bonds (distance) C4'-P energy: -127.175 bonds (distance) P-C4' energy: -147.128 flat angles C4'-P-C4' energy: -124.991 flat angles P-C4'-P energy: -81.809 tors. eta vs tors. theta energy: 14.772 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: 2 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -597.664002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.664002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.664002 (E_RNA) where: Base-Base interactions energy: -214.781 where: short stacking energy: -181.022 Base-Backbone interact. energy: 4.833 local terms energy: -387.715616 where: bonds (distance) C4'-P energy: -116.892 bonds (distance) P-C4' energy: -126.068 flat angles C4'-P-C4' energy: -111.025 flat angles P-C4'-P energy: -67.087 tors. eta vs tors. theta energy: 33.357 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: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -558.624904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.624904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.624904 (E_RNA) where: Base-Base interactions energy: -191.738 where: short stacking energy: -160.330 Base-Backbone interact. energy: 3.850 local terms energy: -370.736437 where: bonds (distance) C4'-P energy: -109.237 bonds (distance) P-C4' energy: -115.924 flat angles C4'-P-C4' energy: -129.235 flat angles P-C4'-P energy: -62.175 tors. eta vs tors. theta energy: 45.835 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: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2184.117383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.117383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.117383 (E_RNA) where: Base-Base interactions energy: -1399.605 where: short stacking energy: -656.325 Base-Backbone interact. energy: -3.377 local terms energy: -781.135843 where: bonds (distance) C4'-P energy: -151.357 bonds (distance) P-C4' energy: -163.553 flat angles C4'-P-C4' energy: -169.645 flat angles P-C4'-P energy: -120.178 tors. eta vs tors. theta energy: -176.404 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: 7 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -1777.457172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.457172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.457172 (E_RNA) where: Base-Base interactions energy: -1070.377 where: short stacking energy: -518.717 Base-Backbone interact. energy: -4.307 local terms energy: -702.773634 where: bonds (distance) C4'-P energy: -149.488 bonds (distance) P-C4' energy: -151.123 flat angles C4'-P-C4' energy: -173.038 flat angles P-C4'-P energy: -98.372 tors. eta vs tors. theta energy: -130.752 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: 8 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -1472.463342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.463342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.463342 (E_RNA) where: Base-Base interactions energy: -821.843 where: short stacking energy: -499.005 Base-Backbone interact. energy: -2.999 local terms energy: -647.620985 where: bonds (distance) C4'-P energy: -148.580 bonds (distance) P-C4' energy: -144.608 flat angles C4'-P-C4' energy: -162.623 flat angles P-C4'-P energy: -93.749 tors. eta vs tors. theta energy: -98.061 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: 288 Temperature: 1.092857 Total energy: -1184.732632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.732632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.732632 (E_RNA) where: Base-Base interactions energy: -592.434 where: short stacking energy: -378.920 Base-Backbone interact. energy: -0.419 local terms energy: -591.880462 where: bonds (distance) C4'-P energy: -139.831 bonds (distance) P-C4' energy: -153.336 flat angles C4'-P-C4' energy: -138.622 flat angles P-C4'-P energy: -90.146 tors. eta vs tors. theta energy: -69.945 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: 1 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -883.269433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.269433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.269433 (E_RNA) where: Base-Base interactions energy: -385.262 where: short stacking energy: -268.442 Base-Backbone interact. energy: 1.310 local terms energy: -499.317653 where: bonds (distance) C4'-P energy: -126.323 bonds (distance) P-C4' energy: -164.643 flat angles C4'-P-C4' energy: -137.868 flat angles P-C4'-P energy: -67.544 tors. eta vs tors. theta energy: -2.939 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: 5 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -815.166216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.166216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.166216 (E_RNA) where: Base-Base interactions energy: -332.347 where: short stacking energy: -276.706 Base-Backbone interact. energy: -0.353 local terms energy: -482.466073 where: bonds (distance) C4'-P energy: -146.064 bonds (distance) P-C4' energy: -143.081 flat angles C4'-P-C4' energy: -112.916 flat angles P-C4'-P energy: -73.371 tors. eta vs tors. theta energy: -7.034 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: 2 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -587.564259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.564259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.564259 (E_RNA) where: Base-Base interactions energy: -193.139 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.701 local terms energy: -393.723526 where: bonds (distance) C4'-P energy: -130.398 bonds (distance) P-C4' energy: -130.636 flat angles C4'-P-C4' energy: -100.995 flat angles P-C4'-P energy: -67.112 tors. eta vs tors. theta energy: 35.417 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: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -602.684266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.684266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.684266 (E_RNA) where: Base-Base interactions energy: -201.682 where: short stacking energy: -154.311 Base-Backbone interact. energy: 3.122 local terms energy: -404.124158 where: bonds (distance) C4'-P energy: -112.120 bonds (distance) P-C4' energy: -129.082 flat angles C4'-P-C4' energy: -126.225 flat angles P-C4'-P energy: -65.299 tors. eta vs tors. theta energy: 28.602 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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2144.863258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.863258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.863258 (E_RNA) where: Base-Base interactions energy: -1396.195 where: short stacking energy: -651.860 Base-Backbone interact. energy: -3.125 local terms energy: -745.543091 where: bonds (distance) C4'-P energy: -156.784 bonds (distance) P-C4' energy: -172.329 flat angles C4'-P-C4' energy: -172.487 flat angles P-C4'-P energy: -83.333 tors. eta vs tors. theta energy: -160.610 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: 7 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -1773.055681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.055681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.055681 (E_RNA) where: Base-Base interactions energy: -1060.915 where: short stacking energy: -567.135 Base-Backbone interact. energy: -4.716 local terms energy: -707.424393 where: bonds (distance) C4'-P energy: -138.123 bonds (distance) P-C4' energy: -168.266 flat angles C4'-P-C4' energy: -162.439 flat angles P-C4'-P energy: -107.769 tors. eta vs tors. theta energy: -130.828 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: 8 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -1495.732487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.732487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.732487 (E_RNA) where: Base-Base interactions energy: -816.496 where: short stacking energy: -502.481 Base-Backbone interact. energy: 1.225 local terms energy: -680.462259 where: bonds (distance) C4'-P energy: -136.754 bonds (distance) P-C4' energy: -151.716 flat angles C4'-P-C4' energy: -164.389 flat angles P-C4'-P energy: -112.611 tors. eta vs tors. theta energy: -114.992 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: 289 Temperature: 1.092857 Total energy: -1154.099339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.099339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.099339 (E_RNA) where: Base-Base interactions energy: -566.180 where: short stacking energy: -371.479 Base-Backbone interact. energy: -0.049 local terms energy: -587.870264 where: bonds (distance) C4'-P energy: -153.838 bonds (distance) P-C4' energy: -141.799 flat angles C4'-P-C4' energy: -123.003 flat angles P-C4'-P energy: -99.192 tors. eta vs tors. theta energy: -70.038 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: 1 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -870.834887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.834887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.834887 (E_RNA) where: Base-Base interactions energy: -389.039 where: short stacking energy: -281.782 Base-Backbone interact. energy: -1.952 local terms energy: -479.843975 where: bonds (distance) C4'-P energy: -134.678 bonds (distance) P-C4' energy: -145.055 flat angles C4'-P-C4' energy: -128.683 flat angles P-C4'-P energy: -61.224 tors. eta vs tors. theta energy: -10.204 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: 5 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -769.680398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.680398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.680398 (E_RNA) where: Base-Base interactions energy: -320.824 where: short stacking energy: -233.665 Base-Backbone interact. energy: 1.497 local terms energy: -450.352664 where: bonds (distance) C4'-P energy: -123.676 bonds (distance) P-C4' energy: -137.536 flat angles C4'-P-C4' energy: -101.350 flat angles P-C4'-P energy: -79.850 tors. eta vs tors. theta energy: -7.941 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: 2 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -630.769735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.769735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.769735 (E_RNA) where: Base-Base interactions energy: -198.363 where: short stacking energy: -186.556 Base-Backbone interact. energy: 1.361 local terms energy: -433.768435 where: bonds (distance) C4'-P energy: -119.809 bonds (distance) P-C4' energy: -146.406 flat angles C4'-P-C4' energy: -118.482 flat angles P-C4'-P energy: -62.750 tors. eta vs tors. theta energy: 13.678 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: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -554.692126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.692126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.692126 (E_RNA) where: Base-Base interactions energy: -208.546 where: short stacking energy: -170.679 Base-Backbone interact. energy: 2.101 local terms energy: -348.247179 where: bonds (distance) C4'-P energy: -129.527 bonds (distance) P-C4' energy: -120.017 flat angles C4'-P-C4' energy: -98.728 flat angles P-C4'-P energy: -49.307 tors. eta vs tors. theta energy: 49.332 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: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2146.697796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.697796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.697796 (E_RNA) where: Base-Base interactions energy: -1397.881 where: short stacking energy: -639.088 Base-Backbone interact. energy: -3.522 local terms energy: -745.295635 where: bonds (distance) C4'-P energy: -161.944 bonds (distance) P-C4' energy: -156.612 flat angles C4'-P-C4' energy: -173.725 flat angles P-C4'-P energy: -98.558 tors. eta vs tors. theta energy: -154.456 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: 7 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -1740.617605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.617605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.617605 (E_RNA) where: Base-Base interactions energy: -1022.117 where: short stacking energy: -531.701 Base-Backbone interact. energy: -0.606 local terms energy: -717.894840 where: bonds (distance) C4'-P energy: -166.041 bonds (distance) P-C4' energy: -150.954 flat angles C4'-P-C4' energy: -167.762 flat angles P-C4'-P energy: -99.142 tors. eta vs tors. theta energy: -133.997 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: 8 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -1524.821283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.821283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.821283 (E_RNA) where: Base-Base interactions energy: -862.496 where: short stacking energy: -491.219 Base-Backbone interact. energy: 1.734 local terms energy: -664.058940 where: bonds (distance) C4'-P energy: -136.186 bonds (distance) P-C4' energy: -151.588 flat angles C4'-P-C4' energy: -169.525 flat angles P-C4'-P energy: -107.099 tors. eta vs tors. theta energy: -99.661 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: 290 Temperature: 1.092857 Total energy: -1144.484169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.484169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.484169 (E_RNA) where: Base-Base interactions energy: -526.985 where: short stacking energy: -349.402 Base-Backbone interact. energy: -0.034 local terms energy: -617.464631 where: bonds (distance) C4'-P energy: -153.370 bonds (distance) P-C4' energy: -151.541 flat angles C4'-P-C4' energy: -153.979 flat angles P-C4'-P energy: -87.268 tors. eta vs tors. theta energy: -71.306 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: 1 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -847.254152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.254152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.254152 (E_RNA) where: Base-Base interactions energy: -351.532 where: short stacking energy: -267.667 Base-Backbone interact. energy: -1.467 local terms energy: -494.255395 where: bonds (distance) C4'-P energy: -141.800 bonds (distance) P-C4' energy: -154.214 flat angles C4'-P-C4' energy: -118.608 flat angles P-C4'-P energy: -86.692 tors. eta vs tors. theta energy: 7.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -758.893786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.893786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.893786 (E_RNA) where: Base-Base interactions energy: -321.110 where: short stacking energy: -241.543 Base-Backbone interact. energy: 0.013 local terms energy: -437.797639 where: bonds (distance) C4'-P energy: -142.479 bonds (distance) P-C4' energy: -144.565 flat angles C4'-P-C4' energy: -115.163 flat angles P-C4'-P energy: -43.954 tors. eta vs tors. theta energy: 8.364 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: 2 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -665.446814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.446814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.446814 (E_RNA) where: Base-Base interactions energy: -219.332 where: short stacking energy: -178.317 Base-Backbone interact. energy: 4.717 local terms energy: -450.832418 where: bonds (distance) C4'-P energy: -124.121 bonds (distance) P-C4' energy: -144.689 flat angles C4'-P-C4' energy: -119.524 flat angles P-C4'-P energy: -82.320 tors. eta vs tors. theta energy: 19.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -549.794950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.794950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.794950 (E_RNA) where: Base-Base interactions energy: -144.371 where: short stacking energy: -107.867 Base-Backbone interact. energy: 5.717 local terms energy: -411.140641 where: bonds (distance) C4'-P energy: -132.725 bonds (distance) P-C4' energy: -131.078 flat angles C4'-P-C4' energy: -114.791 flat angles P-C4'-P energy: -76.378 tors. eta vs tors. theta energy: 43.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2178.496895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.496895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.496895 (E_RNA) where: Base-Base interactions energy: -1411.217 where: short stacking energy: -670.878 Base-Backbone interact. energy: -0.075 local terms energy: -767.204856 where: bonds (distance) C4'-P energy: -156.266 bonds (distance) P-C4' energy: -165.504 flat angles C4'-P-C4' energy: -162.547 flat angles P-C4'-P energy: -123.761 tors. eta vs tors. theta energy: -159.128 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: 7 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -1808.159584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.159584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.159584 (E_RNA) where: Base-Base interactions energy: -1101.985 where: short stacking energy: -583.686 Base-Backbone interact. energy: 0.302 local terms energy: -706.476030 where: bonds (distance) C4'-P energy: -151.537 bonds (distance) P-C4' energy: -156.279 flat angles C4'-P-C4' energy: -160.804 flat angles P-C4'-P energy: -89.215 tors. eta vs tors. theta energy: -148.641 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: 8 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -1478.555334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.555334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.555334 (E_RNA) where: Base-Base interactions energy: -818.519 where: short stacking energy: -490.881 Base-Backbone interact. energy: 6.187 local terms energy: -666.222709 where: bonds (distance) C4'-P energy: -146.866 bonds (distance) P-C4' energy: -165.446 flat angles C4'-P-C4' energy: -155.396 flat angles P-C4'-P energy: -101.465 tors. eta vs tors. theta energy: -97.049 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: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -1224.086746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.086746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.086746 (E_RNA) where: Base-Base interactions energy: -638.985 where: short stacking energy: -404.529 Base-Backbone interact. energy: 0.794 local terms energy: -585.896418 where: bonds (distance) C4'-P energy: -141.181 bonds (distance) P-C4' energy: -145.610 flat angles C4'-P-C4' energy: -133.425 flat angles P-C4'-P energy: -76.827 tors. eta vs tors. theta energy: -88.854 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: 1 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -860.687114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.687114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.687114 (E_RNA) where: Base-Base interactions energy: -359.069 where: short stacking energy: -256.513 Base-Backbone interact. energy: 2.584 local terms energy: -504.202150 where: bonds (distance) C4'-P energy: -136.297 bonds (distance) P-C4' energy: -154.516 flat angles C4'-P-C4' energy: -126.495 flat angles P-C4'-P energy: -78.398 tors. eta vs tors. theta energy: -8.496 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: 5 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -714.107138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.107138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.107138 (E_RNA) where: Base-Base interactions energy: -266.977 where: short stacking energy: -202.963 Base-Backbone interact. energy: 1.479 local terms energy: -448.609310 where: bonds (distance) C4'-P energy: -123.511 bonds (distance) P-C4' energy: -132.234 flat angles C4'-P-C4' energy: -105.172 flat angles P-C4'-P energy: -87.123 tors. eta vs tors. theta energy: -0.569 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: 2 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -605.078726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.078726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.078726 (E_RNA) where: Base-Base interactions energy: -186.996 where: short stacking energy: -163.196 Base-Backbone interact. energy: -1.426 local terms energy: -416.657113 where: bonds (distance) C4'-P energy: -121.645 bonds (distance) P-C4' energy: -144.752 flat angles C4'-P-C4' energy: -118.930 flat angles P-C4'-P energy: -68.067 tors. eta vs tors. theta energy: 36.737 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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -573.222893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.222893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.222893 (E_RNA) where: Base-Base interactions energy: -192.140 where: short stacking energy: -152.298 Base-Backbone interact. energy: -1.897 local terms energy: -379.185804 where: bonds (distance) C4'-P energy: -138.806 bonds (distance) P-C4' energy: -126.091 flat angles C4'-P-C4' energy: -98.777 flat angles P-C4'-P energy: -59.370 tors. eta vs tors. theta energy: 43.857 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: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2174.409245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.409245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.409245 (E_RNA) where: Base-Base interactions energy: -1402.837 where: short stacking energy: -635.857 Base-Backbone interact. energy: -2.936 local terms energy: -768.636323 where: bonds (distance) C4'-P energy: -149.927 bonds (distance) P-C4' energy: -178.195 flat angles C4'-P-C4' energy: -174.871 flat angles P-C4'-P energy: -97.922 tors. eta vs tors. theta energy: -167.721 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: 7 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -1810.212547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.212547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.212547 (E_RNA) where: Base-Base interactions energy: -1075.164 where: short stacking energy: -585.252 Base-Backbone interact. energy: -1.021 local terms energy: -734.027901 where: bonds (distance) C4'-P energy: -130.007 bonds (distance) P-C4' energy: -170.291 flat angles C4'-P-C4' energy: -166.992 flat angles P-C4'-P energy: -110.989 tors. eta vs tors. theta energy: -155.748 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: 8 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -1528.404524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.404524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.404524 (E_RNA) where: Base-Base interactions energy: -856.277 where: short stacking energy: -488.346 Base-Backbone interact. energy: 2.109 local terms energy: -674.237076 where: bonds (distance) C4'-P energy: -144.991 bonds (distance) P-C4' energy: -160.436 flat angles C4'-P-C4' energy: -151.777 flat angles P-C4'-P energy: -103.654 tors. eta vs tors. theta energy: -113.379 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: 292 Temperature: 1.092857 Total energy: -1229.609026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.609026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.609026 (E_RNA) where: Base-Base interactions energy: -618.261 where: short stacking energy: -396.591 Base-Backbone interact. energy: -2.106 local terms energy: -609.242441 where: bonds (distance) C4'-P energy: -157.020 bonds (distance) P-C4' energy: -148.139 flat angles C4'-P-C4' energy: -136.640 flat angles P-C4'-P energy: -95.352 tors. eta vs tors. theta energy: -72.091 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: 292 Temperature: 1.157143 Total energy: -811.108169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.108169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.108169 (E_RNA) where: Base-Base interactions energy: -312.086 where: short stacking energy: -244.159 Base-Backbone interact. energy: 6.857 local terms energy: -505.879635 where: bonds (distance) C4'-P energy: -146.842 bonds (distance) P-C4' energy: -150.108 flat angles C4'-P-C4' energy: -131.770 flat angles P-C4'-P energy: -66.838 tors. eta vs tors. theta energy: -10.322 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: 1 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -801.577920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.577920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.577920 (E_RNA) where: Base-Base interactions energy: -346.793 where: short stacking energy: -236.321 Base-Backbone interact. energy: 0.454 local terms energy: -455.239180 where: bonds (distance) C4'-P energy: -135.992 bonds (distance) P-C4' energy: -141.238 flat angles C4'-P-C4' energy: -105.963 flat angles P-C4'-P energy: -62.739 tors. eta vs tors. theta energy: -9.308 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: 2 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -582.143719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.143719 (E_RNA) where: Base-Base interactions energy: -183.220 where: short stacking energy: -171.672 Base-Backbone interact. energy: -2.480 local terms energy: -396.444358 where: bonds (distance) C4'-P energy: -108.935 bonds (distance) P-C4' energy: -140.602 flat angles C4'-P-C4' energy: -109.808 flat angles P-C4'-P energy: -67.934 tors. eta vs tors. theta energy: 30.834 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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -539.999273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.999273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.999273 (E_RNA) where: Base-Base interactions energy: -164.557 where: short stacking energy: -142.053 Base-Backbone interact. energy: 2.051 local terms energy: -377.493673 where: bonds (distance) C4'-P energy: -129.645 bonds (distance) P-C4' energy: -117.418 flat angles C4'-P-C4' energy: -106.387 flat angles P-C4'-P energy: -56.616 tors. eta vs tors. theta energy: 32.573 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: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2171.784233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.784233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.784233 (E_RNA) where: Base-Base interactions energy: -1400.762 where: short stacking energy: -635.769 Base-Backbone interact. energy: 1.103 local terms energy: -772.125349 where: bonds (distance) C4'-P energy: -149.403 bonds (distance) P-C4' energy: -167.975 flat angles C4'-P-C4' energy: -175.503 flat angles P-C4'-P energy: -115.064 tors. eta vs tors. theta energy: -164.180 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: 7 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -1771.931704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.931704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.931704 (E_RNA) where: Base-Base interactions energy: -1068.883 where: short stacking energy: -594.485 Base-Backbone interact. energy: 0.130 local terms energy: -703.178775 where: bonds (distance) C4'-P energy: -150.082 bonds (distance) P-C4' energy: -163.373 flat angles C4'-P-C4' energy: -163.878 flat angles P-C4'-P energy: -85.544 tors. eta vs tors. theta energy: -140.302 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: 8 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -1561.917261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.917261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.917261 (E_RNA) where: Base-Base interactions energy: -896.902 where: short stacking energy: -519.680 Base-Backbone interact. energy: -0.053 local terms energy: -664.962291 where: bonds (distance) C4'-P energy: -165.624 bonds (distance) P-C4' energy: -156.250 flat angles C4'-P-C4' energy: -140.546 flat angles P-C4'-P energy: -79.110 tors. eta vs tors. theta energy: -123.433 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: 293 Temperature: 1.092857 Total energy: -1213.690056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.690056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.690056 (E_RNA) where: Base-Base interactions energy: -601.877 where: short stacking energy: -387.773 Base-Backbone interact. energy: -0.129 local terms energy: -611.684563 where: bonds (distance) C4'-P energy: -159.224 bonds (distance) P-C4' energy: -144.872 flat angles C4'-P-C4' energy: -141.605 flat angles P-C4'-P energy: -91.834 tors. eta vs tors. theta energy: -74.149 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: 293 Temperature: 1.157143 Total energy: -806.791092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.791092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.791092 (E_RNA) where: Base-Base interactions energy: -315.267 where: short stacking energy: -250.360 Base-Backbone interact. energy: 1.629 local terms energy: -493.153113 where: bonds (distance) C4'-P energy: -147.997 bonds (distance) P-C4' energy: -145.848 flat angles C4'-P-C4' energy: -123.488 flat angles P-C4'-P energy: -81.985 tors. eta vs tors. theta energy: 6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -845.365087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.365087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.365087 (E_RNA) where: Base-Base interactions energy: -384.893 where: short stacking energy: -256.766 Base-Backbone interact. energy: -1.265 local terms energy: -459.206254 where: bonds (distance) C4'-P energy: -127.066 bonds (distance) P-C4' energy: -121.469 flat angles C4'-P-C4' energy: -133.248 flat angles P-C4'-P energy: -66.519 tors. eta vs tors. theta energy: -10.904 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: 2 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -618.081213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.081213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.081213 (E_RNA) where: Base-Base interactions energy: -199.284 where: short stacking energy: -160.071 Base-Backbone interact. energy: 3.460 local terms energy: -422.256548 where: bonds (distance) C4'-P energy: -135.386 bonds (distance) P-C4' energy: -118.611 flat angles C4'-P-C4' energy: -122.658 flat angles P-C4'-P energy: -74.494 tors. eta vs tors. theta energy: 28.892 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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -519.194865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.194865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.194865 (E_RNA) where: Base-Base interactions energy: -179.337 where: short stacking energy: -128.767 Base-Backbone interact. energy: -3.238 local terms energy: -336.619962 where: bonds (distance) C4'-P energy: -117.656 bonds (distance) P-C4' energy: -124.586 flat angles C4'-P-C4' energy: -85.815 flat angles P-C4'-P energy: -68.005 tors. eta vs tors. theta energy: 59.443 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: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2180.407934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.407934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.407934 (E_RNA) where: Base-Base interactions energy: -1414.116 where: short stacking energy: -649.982 Base-Backbone interact. energy: -1.851 local terms energy: -764.441497 where: bonds (distance) C4'-P energy: -157.888 bonds (distance) P-C4' energy: -165.270 flat angles C4'-P-C4' energy: -172.651 flat angles P-C4'-P energy: -103.390 tors. eta vs tors. theta energy: -165.243 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: 7 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -1770.538718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.538718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.538718 (E_RNA) where: Base-Base interactions energy: -1053.645 where: short stacking energy: -547.731 Base-Backbone interact. energy: -1.558 local terms energy: -715.335686 where: bonds (distance) C4'-P energy: -152.008 bonds (distance) P-C4' energy: -156.739 flat angles C4'-P-C4' energy: -166.252 flat angles P-C4'-P energy: -107.000 tors. eta vs tors. theta energy: -133.336 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: 8 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -1518.166821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.166821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.166821 (E_RNA) where: Base-Base interactions energy: -837.438 where: short stacking energy: -482.596 Base-Backbone interact. energy: -2.772 local terms energy: -677.956896 where: bonds (distance) C4'-P energy: -163.379 bonds (distance) P-C4' energy: -150.613 flat angles C4'-P-C4' energy: -140.736 flat angles P-C4'-P energy: -116.966 tors. eta vs tors. theta energy: -106.263 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: 294 Temperature: 1.092857 Total energy: -1250.949503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.949503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.949503 (E_RNA) where: Base-Base interactions energy: -644.792 where: short stacking energy: -390.562 Base-Backbone interact. energy: -2.030 local terms energy: -604.126986 where: bonds (distance) C4'-P energy: -153.412 bonds (distance) P-C4' energy: -150.126 flat angles C4'-P-C4' energy: -134.210 flat angles P-C4'-P energy: -89.466 tors. eta vs tors. theta energy: -76.913 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: 1 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -900.662214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.662214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.662214 (E_RNA) where: Base-Base interactions energy: -406.674 where: short stacking energy: -315.047 Base-Backbone interact. energy: 2.214 local terms energy: -496.202149 where: bonds (distance) C4'-P energy: -136.281 bonds (distance) P-C4' energy: -148.959 flat angles C4'-P-C4' energy: -128.385 flat angles P-C4'-P energy: -66.789 tors. eta vs tors. theta energy: -15.789 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: 5 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -777.803550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.803550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.803550 (E_RNA) where: Base-Base interactions energy: -313.518 where: short stacking energy: -234.562 Base-Backbone interact. energy: -0.542 local terms energy: -463.744279 where: bonds (distance) C4'-P energy: -126.582 bonds (distance) P-C4' energy: -149.050 flat angles C4'-P-C4' energy: -112.986 flat angles P-C4'-P energy: -70.561 tors. eta vs tors. theta energy: -4.565 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: 3 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -593.073267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.073267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.073267 (E_RNA) where: Base-Base interactions energy: -205.157 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.797 local terms energy: -387.118988 where: bonds (distance) C4'-P energy: -132.548 bonds (distance) P-C4' energy: -128.560 flat angles C4'-P-C4' energy: -94.630 flat angles P-C4'-P energy: -61.325 tors. eta vs tors. theta energy: 29.944 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: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -533.831318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.831318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.831318 (E_RNA) where: Base-Base interactions energy: -167.964 where: short stacking energy: -143.423 Base-Backbone interact. energy: 0.527 local terms energy: -366.395190 where: bonds (distance) C4'-P energy: -124.625 bonds (distance) P-C4' energy: -120.776 flat angles C4'-P-C4' energy: -92.194 flat angles P-C4'-P energy: -60.867 tors. eta vs tors. theta energy: 32.067 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: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2205.340597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.340597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.340597 (E_RNA) where: Base-Base interactions energy: -1420.671 where: short stacking energy: -661.462 Base-Backbone interact. energy: -0.551 local terms energy: -784.118535 where: bonds (distance) C4'-P energy: -144.594 bonds (distance) P-C4' energy: -172.543 flat angles C4'-P-C4' energy: -171.435 flat angles P-C4'-P energy: -113.443 tors. eta vs tors. theta energy: -182.104 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: 7 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -1799.876391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.876391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.876391 (E_RNA) where: Base-Base interactions energy: -1107.915 where: short stacking energy: -607.105 Base-Backbone interact. energy: -0.059 local terms energy: -691.902020 where: bonds (distance) C4'-P energy: -126.080 bonds (distance) P-C4' energy: -152.224 flat angles C4'-P-C4' energy: -166.339 flat angles P-C4'-P energy: -94.272 tors. eta vs tors. theta energy: -152.988 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: 8 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -1527.518560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.518560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.518560 (E_RNA) where: Base-Base interactions energy: -885.674 where: short stacking energy: -481.595 Base-Backbone interact. energy: 3.910 local terms energy: -645.755488 where: bonds (distance) C4'-P energy: -145.069 bonds (distance) P-C4' energy: -147.531 flat angles C4'-P-C4' energy: -154.204 flat angles P-C4'-P energy: -92.970 tors. eta vs tors. theta energy: -105.981 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: 295 Temperature: 1.092857 Total energy: -1180.946253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.946253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.946253 (E_RNA) where: Base-Base interactions energy: -559.521 where: short stacking energy: -357.992 Base-Backbone interact. energy: -2.425 local terms energy: -619.001088 where: bonds (distance) C4'-P energy: -152.874 bonds (distance) P-C4' energy: -148.139 flat angles C4'-P-C4' energy: -143.134 flat angles P-C4'-P energy: -92.525 tors. eta vs tors. theta energy: -82.329 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: 1 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -858.085220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.085220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.085220 (E_RNA) where: Base-Base interactions energy: -376.709 where: short stacking energy: -271.322 Base-Backbone interact. energy: 1.218 local terms energy: -482.593986 where: bonds (distance) C4'-P energy: -145.758 bonds (distance) P-C4' energy: -148.929 flat angles C4'-P-C4' energy: -103.509 flat angles P-C4'-P energy: -73.937 tors. eta vs tors. theta energy: -10.461 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: 3 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -716.989474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.989474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.989474 (E_RNA) where: Base-Base interactions energy: -236.129 where: short stacking energy: -219.322 Base-Backbone interact. energy: -1.151 local terms energy: -479.710284 where: bonds (distance) C4'-P energy: -126.562 bonds (distance) P-C4' energy: -148.686 flat angles C4'-P-C4' energy: -127.903 flat angles P-C4'-P energy: -72.012 tors. eta vs tors. theta energy: -4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -709.132758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.132758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.132758 (E_RNA) where: Base-Base interactions energy: -282.471 where: short stacking energy: -220.211 Base-Backbone interact. energy: 3.695 local terms energy: -430.355927 where: bonds (distance) C4'-P energy: -123.691 bonds (distance) P-C4' energy: -131.409 flat angles C4'-P-C4' energy: -113.388 flat angles P-C4'-P energy: -73.308 tors. eta vs tors. theta energy: 11.439 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: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -535.155714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.155714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.155714 (E_RNA) where: Base-Base interactions energy: -191.434 where: short stacking energy: -161.760 Base-Backbone interact. energy: -2.339 local terms energy: -341.382674 where: bonds (distance) C4'-P energy: -114.105 bonds (distance) P-C4' energy: -146.995 flat angles C4'-P-C4' energy: -82.256 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: 44.475 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: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2205.729857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.729857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.729857 (E_RNA) where: Base-Base interactions energy: -1418.147 where: short stacking energy: -668.551 Base-Backbone interact. energy: 2.026 local terms energy: -789.608874 where: bonds (distance) C4'-P energy: -154.923 bonds (distance) P-C4' energy: -167.236 flat angles C4'-P-C4' energy: -180.244 flat angles P-C4'-P energy: -109.162 tors. eta vs tors. theta energy: -178.044 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: 7 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -1809.611003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.611003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.611003 (E_RNA) where: Base-Base interactions energy: -1061.085 where: short stacking energy: -574.850 Base-Backbone interact. energy: -1.295 local terms energy: -747.230568 where: bonds (distance) C4'-P energy: -155.312 bonds (distance) P-C4' energy: -167.289 flat angles C4'-P-C4' energy: -168.169 flat angles P-C4'-P energy: -106.288 tors. eta vs tors. theta energy: -150.173 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: 8 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -1528.884024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.884024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.884024 (E_RNA) where: Base-Base interactions energy: -895.968 where: short stacking energy: -492.180 Base-Backbone interact. energy: -0.996 local terms energy: -631.920795 where: bonds (distance) C4'-P energy: -139.254 bonds (distance) P-C4' energy: -164.327 flat angles C4'-P-C4' energy: -132.270 flat angles P-C4'-P energy: -83.232 tors. eta vs tors. theta energy: -112.836 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: 296 Temperature: 1.092857 Total energy: -1176.849516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.849516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.849516 (E_RNA) where: Base-Base interactions energy: -596.156 where: short stacking energy: -355.863 Base-Backbone interact. energy: -1.385 local terms energy: -579.308581 where: bonds (distance) C4'-P energy: -136.182 bonds (distance) P-C4' energy: -153.125 flat angles C4'-P-C4' energy: -137.418 flat angles P-C4'-P energy: -76.528 tors. eta vs tors. theta energy: -76.056 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: 1 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -878.022696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.022696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.022696 (E_RNA) where: Base-Base interactions energy: -367.019 where: short stacking energy: -262.394 Base-Backbone interact. energy: -0.368 local terms energy: -510.635443 where: bonds (distance) C4'-P energy: -131.554 bonds (distance) P-C4' energy: -144.048 flat angles C4'-P-C4' energy: -147.753 flat angles P-C4'-P energy: -80.778 tors. eta vs tors. theta energy: -6.502 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: 3 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -675.705391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.705391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.705391 (E_RNA) where: Base-Base interactions energy: -230.398 where: short stacking energy: -209.524 Base-Backbone interact. energy: 1.283 local terms energy: -446.590291 where: bonds (distance) C4'-P energy: -122.938 bonds (distance) P-C4' energy: -144.830 flat angles C4'-P-C4' energy: -115.457 flat angles P-C4'-P energy: -68.051 tors. eta vs tors. theta energy: 4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -694.114788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.114788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.114788 (E_RNA) where: Base-Base interactions energy: -258.260 where: short stacking energy: -183.272 Base-Backbone interact. energy: 6.416 local terms energy: -442.270324 where: bonds (distance) C4'-P energy: -119.238 bonds (distance) P-C4' energy: -147.342 flat angles C4'-P-C4' energy: -112.030 flat angles P-C4'-P energy: -67.637 tors. eta vs tors. theta energy: 3.976 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: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -577.794476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.794476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.794476 (E_RNA) where: Base-Base interactions energy: -218.306 where: short stacking energy: -163.248 Base-Backbone interact. energy: 0.837 local terms energy: -360.324718 where: bonds (distance) C4'-P energy: -130.104 bonds (distance) P-C4' energy: -120.881 flat angles C4'-P-C4' energy: -92.943 flat angles P-C4'-P energy: -58.083 tors. eta vs tors. theta energy: 41.685 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: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2174.857840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.857840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.857840 (E_RNA) where: Base-Base interactions energy: -1386.814 where: short stacking energy: -659.418 Base-Backbone interact. energy: 1.852 local terms energy: -789.896367 where: bonds (distance) C4'-P energy: -159.210 bonds (distance) P-C4' energy: -169.150 flat angles C4'-P-C4' energy: -172.994 flat angles P-C4'-P energy: -115.728 tors. eta vs tors. theta energy: -172.815 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: 7 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -1864.700072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.700072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.700072 (E_RNA) where: Base-Base interactions energy: -1092.924 where: short stacking energy: -623.126 Base-Backbone interact. energy: -4.001 local terms energy: -767.775168 where: bonds (distance) C4'-P energy: -168.859 bonds (distance) P-C4' energy: -164.667 flat angles C4'-P-C4' energy: -172.799 flat angles P-C4'-P energy: -95.084 tors. eta vs tors. theta energy: -166.366 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: 8 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -1525.472761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.472761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.472761 (E_RNA) where: Base-Base interactions energy: -855.595 where: short stacking energy: -467.162 Base-Backbone interact. energy: -1.769 local terms energy: -668.108374 where: bonds (distance) C4'-P energy: -159.291 bonds (distance) P-C4' energy: -148.188 flat angles C4'-P-C4' energy: -158.091 flat angles P-C4'-P energy: -101.315 tors. eta vs tors. theta energy: -101.222 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: 297 Temperature: 1.092857 Total energy: -1263.661479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.661479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.661479 (E_RNA) where: Base-Base interactions energy: -652.669 where: short stacking energy: -411.404 Base-Backbone interact. energy: -1.135 local terms energy: -609.857207 where: bonds (distance) C4'-P energy: -140.411 bonds (distance) P-C4' energy: -151.529 flat angles C4'-P-C4' energy: -138.938 flat angles P-C4'-P energy: -90.672 tors. eta vs tors. theta energy: -88.306 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: 1 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -847.739887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.739887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.739887 (E_RNA) where: Base-Base interactions energy: -353.105 where: short stacking energy: -241.510 Base-Backbone interact. energy: 1.826 local terms energy: -496.460888 where: bonds (distance) C4'-P energy: -147.721 bonds (distance) P-C4' energy: -138.407 flat angles C4'-P-C4' energy: -134.483 flat angles P-C4'-P energy: -80.834 tors. eta vs tors. theta energy: 4.983 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: 5 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -776.627725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.627725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.627725 (E_RNA) where: Base-Base interactions energy: -321.653 where: short stacking energy: -235.032 Base-Backbone interact. energy: 4.834 local terms energy: -459.807806 where: bonds (distance) C4'-P energy: -132.294 bonds (distance) P-C4' energy: -154.152 flat angles C4'-P-C4' energy: -93.986 flat angles P-C4'-P energy: -75.510 tors. eta vs tors. theta energy: -3.866 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: 3 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -639.975197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.975197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.975197 (E_RNA) where: Base-Base interactions energy: -224.103 where: short stacking energy: -207.483 Base-Backbone interact. energy: 3.175 local terms energy: -419.047092 where: bonds (distance) C4'-P energy: -132.252 bonds (distance) P-C4' energy: -111.481 flat angles C4'-P-C4' energy: -104.396 flat angles P-C4'-P energy: -81.045 tors. eta vs tors. theta energy: 10.127 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: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -556.906506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.906506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.906506 (E_RNA) where: Base-Base interactions energy: -182.334 where: short stacking energy: -133.025 Base-Backbone interact. energy: -0.329 local terms energy: -374.243574 where: bonds (distance) C4'-P energy: -126.495 bonds (distance) P-C4' energy: -130.895 flat angles C4'-P-C4' energy: -108.676 flat angles P-C4'-P energy: -49.778 tors. eta vs tors. theta energy: 41.600 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: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2177.224136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.224136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.224136 (E_RNA) where: Base-Base interactions energy: -1407.487 where: short stacking energy: -690.250 Base-Backbone interact. energy: -1.268 local terms energy: -768.469350 where: bonds (distance) C4'-P energy: -165.949 bonds (distance) P-C4' energy: -159.605 flat angles C4'-P-C4' energy: -164.309 flat angles P-C4'-P energy: -103.077 tors. eta vs tors. theta energy: -175.530 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: 7 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -1823.777228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.777228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.777228 (E_RNA) where: Base-Base interactions energy: -1110.561 where: short stacking energy: -593.036 Base-Backbone interact. energy: -3.341 local terms energy: -709.875549 where: bonds (distance) C4'-P energy: -135.769 bonds (distance) P-C4' energy: -157.682 flat angles C4'-P-C4' energy: -159.705 flat angles P-C4'-P energy: -102.652 tors. eta vs tors. theta energy: -154.068 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: 8 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -1477.482558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.482558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.482558 (E_RNA) where: Base-Base interactions energy: -839.183 where: short stacking energy: -453.876 Base-Backbone interact. energy: -2.780 local terms energy: -635.519213 where: bonds (distance) C4'-P energy: -149.150 bonds (distance) P-C4' energy: -150.699 flat angles C4'-P-C4' energy: -146.824 flat angles P-C4'-P energy: -97.674 tors. eta vs tors. theta energy: -91.172 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: 298 Temperature: 1.092857 Total energy: -1209.297568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.297568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.297568 (E_RNA) where: Base-Base interactions energy: -628.878 where: short stacking energy: -387.752 Base-Backbone interact. energy: -1.023 local terms energy: -579.396609 where: bonds (distance) C4'-P energy: -137.386 bonds (distance) P-C4' energy: -161.508 flat angles C4'-P-C4' energy: -145.370 flat angles P-C4'-P energy: -74.089 tors. eta vs tors. theta energy: -61.044 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: 1 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -830.350673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.350673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.350673 (E_RNA) where: Base-Base interactions energy: -340.699 where: short stacking energy: -253.939 Base-Backbone interact. energy: -0.708 local terms energy: -488.943653 where: bonds (distance) C4'-P energy: -139.981 bonds (distance) P-C4' energy: -152.453 flat angles C4'-P-C4' energy: -126.320 flat angles P-C4'-P energy: -61.983 tors. eta vs tors. theta energy: -8.207 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: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -724.684553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.684553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.684553 (E_RNA) where: Base-Base interactions energy: -276.863 where: short stacking energy: -222.102 Base-Backbone interact. energy: 2.081 local terms energy: -449.902343 where: bonds (distance) C4'-P energy: -129.196 bonds (distance) P-C4' energy: -144.507 flat angles C4'-P-C4' energy: -122.213 flat angles P-C4'-P energy: -60.553 tors. eta vs tors. theta energy: 6.567 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: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -622.778888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.778888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.778888 (E_RNA) where: Base-Base interactions energy: -207.663 where: short stacking energy: -176.082 Base-Backbone interact. energy: 2.933 local terms energy: -418.049375 where: bonds (distance) C4'-P energy: -142.577 bonds (distance) P-C4' energy: -125.372 flat angles C4'-P-C4' energy: -114.334 flat angles P-C4'-P energy: -68.886 tors. eta vs tors. theta energy: 33.119 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: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -559.745657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.745657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.745657 (E_RNA) where: Base-Base interactions energy: -185.065 where: short stacking energy: -150.040 Base-Backbone interact. energy: 2.741 local terms energy: -377.421935 where: bonds (distance) C4'-P energy: -116.313 bonds (distance) P-C4' energy: -147.916 flat angles C4'-P-C4' energy: -101.934 flat angles P-C4'-P energy: -48.363 tors. eta vs tors. theta energy: 37.103 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: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2173.369697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.369697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.369697 (E_RNA) where: Base-Base interactions energy: -1392.274 where: short stacking energy: -632.298 Base-Backbone interact. energy: 0.340 local terms energy: -781.435938 where: bonds (distance) C4'-P energy: -168.810 bonds (distance) P-C4' energy: -162.081 flat angles C4'-P-C4' energy: -165.571 flat angles P-C4'-P energy: -117.438 tors. eta vs tors. theta energy: -167.536 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: 7 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -1853.808916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.808916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.808916 (E_RNA) where: Base-Base interactions energy: -1098.428 where: short stacking energy: -606.862 Base-Backbone interact. energy: -4.292 local terms energy: -751.088914 where: bonds (distance) C4'-P energy: -156.977 bonds (distance) P-C4' energy: -152.536 flat angles C4'-P-C4' energy: -172.819 flat angles P-C4'-P energy: -104.491 tors. eta vs tors. theta energy: -164.266 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: 8 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -1481.652072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.652072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.652072 (E_RNA) where: Base-Base interactions energy: -838.230 where: short stacking energy: -468.652 Base-Backbone interact. energy: -3.641 local terms energy: -639.780749 where: bonds (distance) C4'-P energy: -152.788 bonds (distance) P-C4' energy: -140.379 flat angles C4'-P-C4' energy: -156.521 flat angles P-C4'-P energy: -85.732 tors. eta vs tors. theta energy: -104.360 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: 299 Temperature: 1.092857 Total energy: -1271.511428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.511428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.511428 (E_RNA) where: Base-Base interactions energy: -622.703 where: short stacking energy: -410.316 Base-Backbone interact. energy: 0.740 local terms energy: -649.547693 where: bonds (distance) C4'-P energy: -148.275 bonds (distance) P-C4' energy: -146.640 flat angles C4'-P-C4' energy: -149.605 flat angles P-C4'-P energy: -114.763 tors. eta vs tors. theta energy: -90.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -867.153729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.153729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.153729 (E_RNA) where: Base-Base interactions energy: -365.589 where: short stacking energy: -286.647 Base-Backbone interact. energy: -3.049 local terms energy: -498.516061 where: bonds (distance) C4'-P energy: -152.754 bonds (distance) P-C4' energy: -133.640 flat angles C4'-P-C4' energy: -126.922 flat angles P-C4'-P energy: -72.512 tors. eta vs tors. theta energy: -12.688 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: 3 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -739.108097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.108097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.108097 (E_RNA) where: Base-Base interactions energy: -297.943 where: short stacking energy: -216.005 Base-Backbone interact. energy: 3.065 local terms energy: -444.230596 where: bonds (distance) C4'-P energy: -131.726 bonds (distance) P-C4' energy: -114.966 flat angles C4'-P-C4' energy: -134.205 flat angles P-C4'-P energy: -71.737 tors. eta vs tors. theta energy: 8.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -728.037134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.037134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.037134 (E_RNA) where: Base-Base interactions energy: -264.600 where: short stacking energy: -219.824 Base-Backbone interact. energy: -0.827 local terms energy: -462.610560 where: bonds (distance) C4'-P energy: -145.535 bonds (distance) P-C4' energy: -131.432 flat angles C4'-P-C4' energy: -122.231 flat angles P-C4'-P energy: -57.757 tors. eta vs tors. theta energy: -5.655 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: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -591.716106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.716106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.716106 (E_RNA) where: Base-Base interactions energy: -186.699 where: short stacking energy: -147.440 Base-Backbone interact. energy: 1.939 local terms energy: -406.956012 where: bonds (distance) C4'-P energy: -122.204 bonds (distance) P-C4' energy: -148.181 flat angles C4'-P-C4' energy: -110.370 flat angles P-C4'-P energy: -79.810 tors. eta vs tors. theta energy: 53.608 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: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2121.348570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.348570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.348570 (E_RNA) where: Base-Base interactions energy: -1351.019 where: short stacking energy: -647.601 Base-Backbone interact. energy: -0.538 local terms energy: -769.791965 where: bonds (distance) C4'-P energy: -164.327 bonds (distance) P-C4' energy: -156.644 flat angles C4'-P-C4' energy: -166.377 flat angles P-C4'-P energy: -118.841 tors. eta vs tors. theta energy: -163.602 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: 7 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -1795.677679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.677679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.677679 (E_RNA) where: Base-Base interactions energy: -1051.035 where: short stacking energy: -539.394 Base-Backbone interact. energy: -0.792 local terms energy: -743.850902 where: bonds (distance) C4'-P energy: -173.018 bonds (distance) P-C4' energy: -168.911 flat angles C4'-P-C4' energy: -161.672 flat angles P-C4'-P energy: -103.658 tors. eta vs tors. theta energy: -136.592 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: 8 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -1494.341413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.341413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.341413 (E_RNA) where: Base-Base interactions energy: -833.885 where: short stacking energy: -488.164 Base-Backbone interact. energy: -0.675 local terms energy: -659.781615 where: bonds (distance) C4'-P energy: -161.872 bonds (distance) P-C4' energy: -143.817 flat angles C4'-P-C4' energy: -153.507 flat angles P-C4'-P energy: -91.613 tors. eta vs tors. theta energy: -108.973 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: 300 Temperature: 1.092857 Total energy: -1223.833423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.833423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.833423 (E_RNA) where: Base-Base interactions energy: -623.299 where: short stacking energy: -408.481 Base-Backbone interact. energy: -0.564 local terms energy: -599.971178 where: bonds (distance) C4'-P energy: -132.829 bonds (distance) P-C4' energy: -148.649 flat angles C4'-P-C4' energy: -140.528 flat angles P-C4'-P energy: -90.341 tors. eta vs tors. theta energy: -87.625 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: 1 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -843.309894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.309894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.309894 (E_RNA) where: Base-Base interactions energy: -374.302 where: short stacking energy: -281.790 Base-Backbone interact. energy: -1.432 local terms energy: -467.576113 where: bonds (distance) C4'-P energy: -123.033 bonds (distance) P-C4' energy: -152.269 flat angles C4'-P-C4' energy: -110.430 flat angles P-C4'-P energy: -69.230 tors. eta vs tors. theta energy: -12.614 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: 3 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -690.712715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.712715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.712715 (E_RNA) where: Base-Base interactions energy: -265.562 where: short stacking energy: -197.829 Base-Backbone interact. energy: 0.465 local terms energy: -425.615631 where: bonds (distance) C4'-P energy: -120.917 bonds (distance) P-C4' energy: -132.661 flat angles C4'-P-C4' energy: -139.268 flat angles P-C4'-P energy: -59.181 tors. eta vs tors. theta energy: 26.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -687.666942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.666942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.666942 (E_RNA) where: Base-Base interactions energy: -270.665 where: short stacking energy: -184.637 Base-Backbone interact. energy: -1.797 local terms energy: -415.205134 where: bonds (distance) C4'-P energy: -122.346 bonds (distance) P-C4' energy: -128.422 flat angles C4'-P-C4' energy: -110.817 flat angles P-C4'-P energy: -83.413 tors. eta vs tors. theta energy: 29.793 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: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -563.457976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.457976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.457976 (E_RNA) where: Base-Base interactions energy: -190.498 where: short stacking energy: -139.160 Base-Backbone interact. energy: 1.235 local terms energy: -374.194716 where: bonds (distance) C4'-P energy: -136.414 bonds (distance) P-C4' energy: -123.665 flat angles C4'-P-C4' energy: -94.491 flat angles P-C4'-P energy: -63.711 tors. eta vs tors. theta energy: 44.085 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: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2158.689478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.689478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.689478 (E_RNA) where: Base-Base interactions energy: -1400.191 where: short stacking energy: -640.142 Base-Backbone interact. energy: -3.699 local terms energy: -754.799804 where: bonds (distance) C4'-P energy: -155.500 bonds (distance) P-C4' energy: -158.638 flat angles C4'-P-C4' energy: -166.161 flat angles P-C4'-P energy: -104.070 tors. eta vs tors. theta energy: -170.430 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: 7 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -1780.727813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.727813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.727813 (E_RNA) where: Base-Base interactions energy: -1077.761 where: short stacking energy: -590.677 Base-Backbone interact. energy: -0.561 local terms energy: -702.405521 where: bonds (distance) C4'-P energy: -146.941 bonds (distance) P-C4' energy: -151.305 flat angles C4'-P-C4' energy: -162.627 flat angles P-C4'-P energy: -103.625 tors. eta vs tors. theta energy: -137.907 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: 8 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -1544.282430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.282430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.282430 (E_RNA) where: Base-Base interactions energy: -880.695 where: short stacking energy: -503.805 Base-Backbone interact. energy: 1.137 local terms energy: -664.724612 where: bonds (distance) C4'-P energy: -146.542 bonds (distance) P-C4' energy: -152.331 flat angles C4'-P-C4' energy: -159.576 flat angles P-C4'-P energy: -96.909 tors. eta vs tors. theta energy: -109.366 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: 301 Temperature: 1.092857 Total energy: -1152.314680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.314680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.314680 (E_RNA) where: Base-Base interactions energy: -567.831 where: short stacking energy: -360.727 Base-Backbone interact. energy: 1.652 local terms energy: -586.135818 where: bonds (distance) C4'-P energy: -140.474 bonds (distance) P-C4' energy: -151.438 flat angles C4'-P-C4' energy: -126.065 flat angles P-C4'-P energy: -94.091 tors. eta vs tors. theta energy: -74.068 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: 1 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -874.873559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.873559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.873559 (E_RNA) where: Base-Base interactions energy: -363.574 where: short stacking energy: -298.798 Base-Backbone interact. energy: 10.299 local terms energy: -521.598623 where: bonds (distance) C4'-P energy: -136.894 bonds (distance) P-C4' energy: -138.176 flat angles C4'-P-C4' energy: -140.438 flat angles P-C4'-P energy: -85.259 tors. eta vs tors. theta energy: -20.831 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: 3 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -690.717462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.717462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.717462 (E_RNA) where: Base-Base interactions energy: -226.779 where: short stacking energy: -209.465 Base-Backbone interact. energy: -0.563 local terms energy: -463.375453 where: bonds (distance) C4'-P energy: -132.359 bonds (distance) P-C4' energy: -153.843 flat angles C4'-P-C4' energy: -112.462 flat angles P-C4'-P energy: -58.841 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -669.522906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.522906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.522906 (E_RNA) where: Base-Base interactions energy: -249.978 where: short stacking energy: -183.607 Base-Backbone interact. energy: 0.794 local terms energy: -420.338545 where: bonds (distance) C4'-P energy: -118.252 bonds (distance) P-C4' energy: -144.666 flat angles C4'-P-C4' energy: -115.555 flat angles P-C4'-P energy: -73.217 tors. eta vs tors. theta energy: 31.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -532.148101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.148101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.148101 (E_RNA) where: Base-Base interactions energy: -171.802 where: short stacking energy: -148.851 Base-Backbone interact. energy: 6.970 local terms energy: -367.315974 where: bonds (distance) C4'-P energy: -121.109 bonds (distance) P-C4' energy: -136.120 flat angles C4'-P-C4' energy: -84.586 flat angles P-C4'-P energy: -66.592 tors. eta vs tors. theta energy: 41.091 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: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2181.750485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.750485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.750485 (E_RNA) where: Base-Base interactions energy: -1388.101 where: short stacking energy: -641.858 Base-Backbone interact. energy: -2.818 local terms energy: -790.830884 where: bonds (distance) C4'-P energy: -168.824 bonds (distance) P-C4' energy: -164.539 flat angles C4'-P-C4' energy: -170.042 flat angles P-C4'-P energy: -104.795 tors. eta vs tors. theta energy: -182.631 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: 7 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -1788.145317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.145317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.145317 (E_RNA) where: Base-Base interactions energy: -1060.194 where: short stacking energy: -594.196 Base-Backbone interact. energy: 0.346 local terms energy: -728.297665 where: bonds (distance) C4'-P energy: -155.968 bonds (distance) P-C4' energy: -166.911 flat angles C4'-P-C4' energy: -170.270 flat angles P-C4'-P energy: -94.901 tors. eta vs tors. theta energy: -140.246 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: 8 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -1549.815359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.815359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.815359 (E_RNA) where: Base-Base interactions energy: -876.599 where: short stacking energy: -513.417 Base-Backbone interact. energy: -0.131 local terms energy: -673.085575 where: bonds (distance) C4'-P energy: -139.221 bonds (distance) P-C4' energy: -162.804 flat angles C4'-P-C4' energy: -155.079 flat angles P-C4'-P energy: -99.820 tors. eta vs tors. theta energy: -116.161 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: 302 Temperature: 1.092857 Total energy: -1166.720284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.720284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.720284 (E_RNA) where: Base-Base interactions energy: -562.969 where: short stacking energy: -351.401 Base-Backbone interact. energy: -1.660 local terms energy: -602.091335 where: bonds (distance) C4'-P energy: -141.994 bonds (distance) P-C4' energy: -167.865 flat angles C4'-P-C4' energy: -140.575 flat angles P-C4'-P energy: -86.680 tors. eta vs tors. theta energy: -64.977 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: 1 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -879.096532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.096532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.096532 (E_RNA) where: Base-Base interactions energy: -389.296 where: short stacking energy: -277.904 Base-Backbone interact. energy: -0.345 local terms energy: -489.455997 where: bonds (distance) C4'-P energy: -140.659 bonds (distance) P-C4' energy: -149.326 flat angles C4'-P-C4' energy: -122.068 flat angles P-C4'-P energy: -70.186 tors. eta vs tors. theta energy: -7.217 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: 3 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -713.149335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.149335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.149335 (E_RNA) where: Base-Base interactions energy: -256.068 where: short stacking energy: -217.998 Base-Backbone interact. energy: 3.561 local terms energy: -460.642520 where: bonds (distance) C4'-P energy: -140.039 bonds (distance) P-C4' energy: -138.290 flat angles C4'-P-C4' energy: -119.706 flat angles P-C4'-P energy: -70.174 tors. eta vs tors. theta energy: 7.567 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: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -658.730513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.730513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.730513 (E_RNA) where: Base-Base interactions energy: -262.127 where: short stacking energy: -190.104 Base-Backbone interact. energy: -2.647 local terms energy: -393.956363 where: bonds (distance) C4'-P energy: -140.882 bonds (distance) P-C4' energy: -143.970 flat angles C4'-P-C4' energy: -99.958 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: 31.798 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: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -554.080777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.080777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.080777 (E_RNA) where: Base-Base interactions energy: -169.630 where: short stacking energy: -153.412 Base-Backbone interact. energy: 2.579 local terms energy: -387.030276 where: bonds (distance) C4'-P energy: -131.944 bonds (distance) P-C4' energy: -131.240 flat angles C4'-P-C4' energy: -115.278 flat angles P-C4'-P energy: -48.036 tors. eta vs tors. theta energy: 39.467 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: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2169.527716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.527716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.527716 (E_RNA) where: Base-Base interactions energy: -1409.297 where: short stacking energy: -662.441 Base-Backbone interact. energy: -1.236 local terms energy: -758.993927 where: bonds (distance) C4'-P energy: -165.344 bonds (distance) P-C4' energy: -149.402 flat angles C4'-P-C4' energy: -168.869 flat angles P-C4'-P energy: -100.022 tors. eta vs tors. theta energy: -175.357 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: 7 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -1777.543291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.543291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.543291 (E_RNA) where: Base-Base interactions energy: -1040.471 where: short stacking energy: -552.415 Base-Backbone interact. energy: -2.828 local terms energy: -734.243666 where: bonds (distance) C4'-P energy: -155.798 bonds (distance) P-C4' energy: -169.288 flat angles C4'-P-C4' energy: -163.434 flat angles P-C4'-P energy: -105.191 tors. eta vs tors. theta energy: -140.533 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: 8 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -1553.311327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.311327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.311327 (E_RNA) where: Base-Base interactions energy: -897.789 where: short stacking energy: -507.997 Base-Backbone interact. energy: -1.109 local terms energy: -654.413437 where: bonds (distance) C4'-P energy: -133.845 bonds (distance) P-C4' energy: -156.289 flat angles C4'-P-C4' energy: -143.269 flat angles P-C4'-P energy: -105.558 tors. eta vs tors. theta energy: -115.452 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: 303 Temperature: 1.092857 Total energy: -1191.808777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.808777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.808777 (E_RNA) where: Base-Base interactions energy: -580.579 where: short stacking energy: -383.201 Base-Backbone interact. energy: -2.561 local terms energy: -608.668404 where: bonds (distance) C4'-P energy: -150.279 bonds (distance) P-C4' energy: -171.547 flat angles C4'-P-C4' energy: -144.930 flat angles P-C4'-P energy: -74.502 tors. eta vs tors. theta energy: -67.410 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: 1 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -879.046930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.046930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.046930 (E_RNA) where: Base-Base interactions energy: -375.642 where: short stacking energy: -272.079 Base-Backbone interact. energy: -3.176 local terms energy: -500.228254 where: bonds (distance) C4'-P energy: -139.542 bonds (distance) P-C4' energy: -128.593 flat angles C4'-P-C4' energy: -132.050 flat angles P-C4'-P energy: -88.406 tors. eta vs tors. theta energy: -11.637 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: 3 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -734.256026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.256026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.256026 (E_RNA) where: Base-Base interactions energy: -283.040 where: short stacking energy: -220.449 Base-Backbone interact. energy: 0.921 local terms energy: -452.136828 where: bonds (distance) C4'-P energy: -140.189 bonds (distance) P-C4' energy: -118.941 flat angles C4'-P-C4' energy: -136.363 flat angles P-C4'-P energy: -78.444 tors. eta vs tors. theta energy: 21.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -664.009121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.009121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.009121 (E_RNA) where: Base-Base interactions energy: -271.458 where: short stacking energy: -197.650 Base-Backbone interact. energy: 4.855 local terms energy: -397.405819 where: bonds (distance) C4'-P energy: -123.574 bonds (distance) P-C4' energy: -140.250 flat angles C4'-P-C4' energy: -116.594 flat angles P-C4'-P energy: -49.970 tors. eta vs tors. theta energy: 32.982 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: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -571.193158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.193158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.193158 (E_RNA) where: Base-Base interactions energy: -179.161 where: short stacking energy: -145.334 Base-Backbone interact. energy: -2.936 local terms energy: -389.095783 where: bonds (distance) C4'-P energy: -113.264 bonds (distance) P-C4' energy: -137.277 flat angles C4'-P-C4' energy: -110.613 flat angles P-C4'-P energy: -53.593 tors. eta vs tors. theta energy: 25.652 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: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2173.497645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.497645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.497645 (E_RNA) where: Base-Base interactions energy: -1393.187 where: short stacking energy: -656.621 Base-Backbone interact. energy: -1.185 local terms energy: -779.125862 where: bonds (distance) C4'-P energy: -141.042 bonds (distance) P-C4' energy: -169.282 flat angles C4'-P-C4' energy: -172.663 flat angles P-C4'-P energy: -110.062 tors. eta vs tors. theta energy: -186.076 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: 7 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -1825.357080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.357080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.357080 (E_RNA) where: Base-Base interactions energy: -1121.224 where: short stacking energy: -595.486 Base-Backbone interact. energy: 1.558 local terms energy: -705.690457 where: bonds (distance) C4'-P energy: -138.947 bonds (distance) P-C4' energy: -152.587 flat angles C4'-P-C4' energy: -176.193 flat angles P-C4'-P energy: -101.246 tors. eta vs tors. theta energy: -136.718 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: 8 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -1539.228218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.228218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.228218 (E_RNA) where: Base-Base interactions energy: -881.408 where: short stacking energy: -496.511 Base-Backbone interact. energy: -2.648 local terms energy: -655.172528 where: bonds (distance) C4'-P energy: -135.954 bonds (distance) P-C4' energy: -163.603 flat angles C4'-P-C4' energy: -155.354 flat angles P-C4'-P energy: -92.379 tors. eta vs tors. theta energy: -107.883 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: 304 Temperature: 1.092857 Total energy: -1125.869050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.869050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.869050 (E_RNA) where: Base-Base interactions energy: -530.793 where: short stacking energy: -357.673 Base-Backbone interact. energy: 3.106 local terms energy: -598.182282 where: bonds (distance) C4'-P energy: -162.841 bonds (distance) P-C4' energy: -147.979 flat angles C4'-P-C4' energy: -145.999 flat angles P-C4'-P energy: -91.027 tors. eta vs tors. theta energy: -50.336 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: 1 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -904.779576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.779576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.779576 (E_RNA) where: Base-Base interactions energy: -384.291 where: short stacking energy: -275.203 Base-Backbone interact. energy: -1.036 local terms energy: -519.452700 where: bonds (distance) C4'-P energy: -126.060 bonds (distance) P-C4' energy: -149.159 flat angles C4'-P-C4' energy: -150.237 flat angles P-C4'-P energy: -72.305 tors. eta vs tors. theta energy: -21.692 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: 3 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -707.193390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.193390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.193390 (E_RNA) where: Base-Base interactions energy: -246.508 where: short stacking energy: -190.187 Base-Backbone interact. energy: -1.756 local terms energy: -458.929503 where: bonds (distance) C4'-P energy: -131.991 bonds (distance) P-C4' energy: -139.136 flat angles C4'-P-C4' energy: -135.127 flat angles P-C4'-P energy: -67.894 tors. eta vs tors. theta energy: 15.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -701.206290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.206290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.206290 (E_RNA) where: Base-Base interactions energy: -274.498 where: short stacking energy: -179.753 Base-Backbone interact. energy: 4.756 local terms energy: -431.464455 where: bonds (distance) C4'-P energy: -146.575 bonds (distance) P-C4' energy: -140.670 flat angles C4'-P-C4' energy: -98.461 flat angles P-C4'-P energy: -76.759 tors. eta vs tors. theta energy: 31.001 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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -582.574767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.574767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.574767 (E_RNA) where: Base-Base interactions energy: -175.410 where: short stacking energy: -135.612 Base-Backbone interact. energy: 4.629 local terms energy: -411.794536 where: bonds (distance) C4'-P energy: -143.503 bonds (distance) P-C4' energy: -138.754 flat angles C4'-P-C4' energy: -116.093 flat angles P-C4'-P energy: -47.713 tors. eta vs tors. theta energy: 34.269 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: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2204.110045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.110045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.110045 (E_RNA) where: Base-Base interactions energy: -1402.134 where: short stacking energy: -643.397 Base-Backbone interact. energy: -1.046 local terms energy: -800.930068 where: bonds (distance) C4'-P energy: -158.655 bonds (distance) P-C4' energy: -167.098 flat angles C4'-P-C4' energy: -168.414 flat angles P-C4'-P energy: -122.885 tors. eta vs tors. theta energy: -183.879 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: 7 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -1749.556168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.556168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.556168 (E_RNA) where: Base-Base interactions energy: -1050.146 where: short stacking energy: -553.101 Base-Backbone interact. energy: -1.488 local terms energy: -697.922310 where: bonds (distance) C4'-P energy: -141.265 bonds (distance) P-C4' energy: -150.872 flat angles C4'-P-C4' energy: -167.410 flat angles P-C4'-P energy: -103.732 tors. eta vs tors. theta energy: -134.643 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: 8 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -1545.976853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.976853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.976853 (E_RNA) where: Base-Base interactions energy: -894.542 where: short stacking energy: -494.263 Base-Backbone interact. energy: 1.743 local terms energy: -653.178089 where: bonds (distance) C4'-P energy: -145.663 bonds (distance) P-C4' energy: -145.888 flat angles C4'-P-C4' energy: -158.721 flat angles P-C4'-P energy: -93.431 tors. eta vs tors. theta energy: -109.476 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: 305 Temperature: 1.092857 Total energy: -1194.792915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.792915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.792915 (E_RNA) where: Base-Base interactions energy: -597.465 where: short stacking energy: -386.350 Base-Backbone interact. energy: 0.408 local terms energy: -597.735813 where: bonds (distance) C4'-P energy: -138.325 bonds (distance) P-C4' energy: -156.639 flat angles C4'-P-C4' energy: -146.506 flat angles P-C4'-P energy: -86.959 tors. eta vs tors. theta energy: -69.307 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: 1 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -947.382659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.382659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.382659 (E_RNA) where: Base-Base interactions energy: -414.441 where: short stacking energy: -316.016 Base-Backbone interact. energy: -2.650 local terms energy: -530.291039 where: bonds (distance) C4'-P energy: -138.604 bonds (distance) P-C4' energy: -161.204 flat angles C4'-P-C4' energy: -136.755 flat angles P-C4'-P energy: -71.966 tors. eta vs tors. theta energy: -21.762 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: 3 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -740.917554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.917554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.917554 (E_RNA) where: Base-Base interactions energy: -260.421 where: short stacking energy: -189.835 Base-Backbone interact. energy: 8.155 local terms energy: -488.652483 where: bonds (distance) C4'-P energy: -148.063 bonds (distance) P-C4' energy: -140.023 flat angles C4'-P-C4' energy: -117.872 flat angles P-C4'-P energy: -82.375 tors. eta vs tors. theta energy: -0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -715.390803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.390803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.390803 (E_RNA) where: Base-Base interactions energy: -279.023 where: short stacking energy: -199.400 Base-Backbone interact. energy: -3.861 local terms energy: -432.506931 where: bonds (distance) C4'-P energy: -128.321 bonds (distance) P-C4' energy: -139.647 flat angles C4'-P-C4' energy: -115.284 flat angles P-C4'-P energy: -60.394 tors. eta vs tors. theta energy: 11.139 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: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -547.087038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.087038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.087038 (E_RNA) where: Base-Base interactions energy: -173.527 where: short stacking energy: -151.035 Base-Backbone interact. energy: 0.275 local terms energy: -373.834724 where: bonds (distance) C4'-P energy: -129.478 bonds (distance) P-C4' energy: -128.878 flat angles C4'-P-C4' energy: -76.234 flat angles P-C4'-P energy: -60.961 tors. eta vs tors. theta energy: 21.716 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: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2157.830881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.830881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.830881 (E_RNA) where: Base-Base interactions energy: -1361.654 where: short stacking energy: -652.201 Base-Backbone interact. energy: 0.751 local terms energy: -796.928238 where: bonds (distance) C4'-P energy: -166.715 bonds (distance) P-C4' energy: -158.132 flat angles C4'-P-C4' energy: -167.506 flat angles P-C4'-P energy: -125.416 tors. eta vs tors. theta energy: -179.160 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: 7 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -1749.675977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.675977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.675977 (E_RNA) where: Base-Base interactions energy: -1054.196 where: short stacking energy: -548.602 Base-Backbone interact. energy: -0.274 local terms energy: -695.206369 where: bonds (distance) C4'-P energy: -147.816 bonds (distance) P-C4' energy: -153.933 flat angles C4'-P-C4' energy: -164.800 flat angles P-C4'-P energy: -95.246 tors. eta vs tors. theta energy: -133.410 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: 8 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -1554.652934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.652934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.652934 (E_RNA) where: Base-Base interactions energy: -901.129 where: short stacking energy: -516.678 Base-Backbone interact. energy: 3.120 local terms energy: -656.644302 where: bonds (distance) C4'-P energy: -144.912 bonds (distance) P-C4' energy: -144.152 flat angles C4'-P-C4' energy: -150.466 flat angles P-C4'-P energy: -97.654 tors. eta vs tors. theta energy: -119.460 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: 306 Temperature: 1.092857 Total energy: -1210.061116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.061116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.061116 (E_RNA) where: Base-Base interactions energy: -613.804 where: short stacking energy: -386.359 Base-Backbone interact. energy: 3.850 local terms energy: -600.107140 where: bonds (distance) C4'-P energy: -160.261 bonds (distance) P-C4' energy: -143.511 flat angles C4'-P-C4' energy: -147.218 flat angles P-C4'-P energy: -83.006 tors. eta vs tors. theta energy: -66.111 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: 1 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -911.940581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.940581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.940581 (E_RNA) where: Base-Base interactions energy: -370.659 where: short stacking energy: -255.350 Base-Backbone interact. energy: 2.335 local terms energy: -543.616872 where: bonds (distance) C4'-P energy: -139.169 bonds (distance) P-C4' energy: -148.690 flat angles C4'-P-C4' energy: -138.533 flat angles P-C4'-P energy: -89.009 tors. eta vs tors. theta energy: -28.216 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: 3 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -785.018749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.018749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.018749 (E_RNA) where: Base-Base interactions energy: -298.821 where: short stacking energy: -244.083 Base-Backbone interact. energy: 3.774 local terms energy: -489.971756 where: bonds (distance) C4'-P energy: -155.107 bonds (distance) P-C4' energy: -130.228 flat angles C4'-P-C4' energy: -116.806 flat angles P-C4'-P energy: -88.249 tors. eta vs tors. theta energy: 0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -663.216472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.216472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.216472 (E_RNA) where: Base-Base interactions energy: -265.005 where: short stacking energy: -190.105 Base-Backbone interact. energy: 1.610 local terms energy: -399.821008 where: bonds (distance) C4'-P energy: -115.838 bonds (distance) P-C4' energy: -136.963 flat angles C4'-P-C4' energy: -125.768 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: 19.821 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: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -580.391696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.391696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.391696 (E_RNA) where: Base-Base interactions energy: -173.680 where: short stacking energy: -152.247 Base-Backbone interact. energy: 4.577 local terms energy: -411.288842 where: bonds (distance) C4'-P energy: -117.996 bonds (distance) P-C4' energy: -155.133 flat angles C4'-P-C4' energy: -114.294 flat angles P-C4'-P energy: -55.614 tors. eta vs tors. theta energy: 31.749 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: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2150.957439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.957439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.957439 (E_RNA) where: Base-Base interactions energy: -1364.762 where: short stacking energy: -636.749 Base-Backbone interact. energy: 1.245 local terms energy: -787.440461 where: bonds (distance) C4'-P energy: -165.227 bonds (distance) P-C4' energy: -153.551 flat angles C4'-P-C4' energy: -181.622 flat angles P-C4'-P energy: -115.063 tors. eta vs tors. theta energy: -171.977 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: 7 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -1762.974529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.974529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.974529 (E_RNA) where: Base-Base interactions energy: -1019.863 where: short stacking energy: -549.216 Base-Backbone interact. energy: 1.092 local terms energy: -744.203321 where: bonds (distance) C4'-P energy: -161.400 bonds (distance) P-C4' energy: -170.520 flat angles C4'-P-C4' energy: -164.752 flat angles P-C4'-P energy: -108.801 tors. eta vs tors. theta energy: -138.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -1560.913449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.913449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.913449 (E_RNA) where: Base-Base interactions energy: -886.488 where: short stacking energy: -505.048 Base-Backbone interact. energy: -0.314 local terms energy: -674.110994 where: bonds (distance) C4'-P energy: -149.446 bonds (distance) P-C4' energy: -170.776 flat angles C4'-P-C4' energy: -140.962 flat angles P-C4'-P energy: -90.570 tors. eta vs tors. theta energy: -122.357 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: 307 Temperature: 1.092857 Total energy: -1132.217562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.217562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.217562 (E_RNA) where: Base-Base interactions energy: -591.448 where: short stacking energy: -366.161 Base-Backbone interact. energy: 0.784 local terms energy: -541.552916 where: bonds (distance) C4'-P energy: -111.326 bonds (distance) P-C4' energy: -138.378 flat angles C4'-P-C4' energy: -144.762 flat angles P-C4'-P energy: -77.031 tors. eta vs tors. theta energy: -70.055 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: 1 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -941.087395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.087395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.087395 (E_RNA) where: Base-Base interactions energy: -394.284 where: short stacking energy: -283.951 Base-Backbone interact. energy: 0.645 local terms energy: -547.448376 where: bonds (distance) C4'-P energy: -139.360 bonds (distance) P-C4' energy: -160.018 flat angles C4'-P-C4' energy: -157.741 flat angles P-C4'-P energy: -74.745 tors. eta vs tors. theta energy: -15.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -723.796640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.796640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.796640 (E_RNA) where: Base-Base interactions energy: -290.097 where: short stacking energy: -223.602 Base-Backbone interact. energy: 3.900 local terms energy: -437.599907 where: bonds (distance) C4'-P energy: -164.191 bonds (distance) P-C4' energy: -120.581 flat angles C4'-P-C4' energy: -97.881 flat angles P-C4'-P energy: -67.392 tors. eta vs tors. theta energy: 12.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -715.104678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.104678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.104678 (E_RNA) where: Base-Base interactions energy: -281.919 where: short stacking energy: -211.233 Base-Backbone interact. energy: 4.498 local terms energy: -437.683653 where: bonds (distance) C4'-P energy: -137.592 bonds (distance) P-C4' energy: -140.235 flat angles C4'-P-C4' energy: -111.568 flat angles P-C4'-P energy: -67.012 tors. eta vs tors. theta energy: 18.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -542.644322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.644322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.644322 (E_RNA) where: Base-Base interactions energy: -168.796 where: short stacking energy: -150.986 Base-Backbone interact. energy: 4.010 local terms energy: -377.858886 where: bonds (distance) C4'-P energy: -121.152 bonds (distance) P-C4' energy: -124.282 flat angles C4'-P-C4' energy: -123.886 flat angles P-C4'-P energy: -55.036 tors. eta vs tors. theta energy: 46.497 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: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2145.288293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.288293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.288293 (E_RNA) where: Base-Base interactions energy: -1351.968 where: short stacking energy: -631.870 Base-Backbone interact. energy: -2.933 local terms energy: -790.387452 where: bonds (distance) C4'-P energy: -154.685 bonds (distance) P-C4' energy: -178.463 flat angles C4'-P-C4' energy: -171.332 flat angles P-C4'-P energy: -111.202 tors. eta vs tors. theta energy: -174.705 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: 7 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -1791.784749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.784749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.784749 (E_RNA) where: Base-Base interactions energy: -1067.082 where: short stacking energy: -553.749 Base-Backbone interact. energy: 0.592 local terms energy: -725.294154 where: bonds (distance) C4'-P energy: -159.038 bonds (distance) P-C4' energy: -160.585 flat angles C4'-P-C4' energy: -164.584 flat angles P-C4'-P energy: -103.638 tors. eta vs tors. theta energy: -137.448 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: 8 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -1547.231584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.231584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.231584 (E_RNA) where: Base-Base interactions energy: -878.842 where: short stacking energy: -506.791 Base-Backbone interact. energy: 5.060 local terms energy: -673.450489 where: bonds (distance) C4'-P energy: -146.464 bonds (distance) P-C4' energy: -151.047 flat angles C4'-P-C4' energy: -167.272 flat angles P-C4'-P energy: -87.094 tors. eta vs tors. theta energy: -121.573 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: 308 Temperature: 1.092857 Total energy: -1103.478592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.478592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.478592 (E_RNA) where: Base-Base interactions energy: -540.482 where: short stacking energy: -330.473 Base-Backbone interact. energy: 0.097 local terms energy: -563.092849 where: bonds (distance) C4'-P energy: -150.486 bonds (distance) P-C4' energy: -145.230 flat angles C4'-P-C4' energy: -136.403 flat angles P-C4'-P energy: -82.913 tors. eta vs tors. theta energy: -48.061 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: 1 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -985.429910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.429910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.429910 (E_RNA) where: Base-Base interactions energy: -476.578 where: short stacking energy: -347.820 Base-Backbone interact. energy: 10.839 local terms energy: -519.690118 where: bonds (distance) C4'-P energy: -141.200 bonds (distance) P-C4' energy: -152.959 flat angles C4'-P-C4' energy: -124.238 flat angles P-C4'-P energy: -61.439 tors. eta vs tors. theta energy: -39.855 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: 3 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -727.516816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.516816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.516816 (E_RNA) where: Base-Base interactions energy: -282.122 where: short stacking energy: -235.432 Base-Backbone interact. energy: -2.675 local terms energy: -442.720135 where: bonds (distance) C4'-P energy: -113.308 bonds (distance) P-C4' energy: -155.257 flat angles C4'-P-C4' energy: -115.796 flat angles P-C4'-P energy: -75.253 tors. eta vs tors. theta energy: 16.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -645.797509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.797509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.797509 (E_RNA) where: Base-Base interactions energy: -256.316 where: short stacking energy: -166.260 Base-Backbone interact. energy: 0.456 local terms energy: -389.937876 where: bonds (distance) C4'-P energy: -117.312 bonds (distance) P-C4' energy: -137.851 flat angles C4'-P-C4' energy: -113.184 flat angles P-C4'-P energy: -55.997 tors. eta vs tors. theta energy: 34.405 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: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -548.224925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.224925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.224925 (E_RNA) where: Base-Base interactions energy: -169.356 where: short stacking energy: -146.807 Base-Backbone interact. energy: -4.091 local terms energy: -374.777388 where: bonds (distance) C4'-P energy: -136.329 bonds (distance) P-C4' energy: -128.525 flat angles C4'-P-C4' energy: -101.505 flat angles P-C4'-P energy: -55.340 tors. eta vs tors. theta energy: 46.921 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: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2113.607191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.607191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.607191 (E_RNA) where: Base-Base interactions energy: -1358.550 where: short stacking energy: -644.334 Base-Backbone interact. energy: 2.027 local terms energy: -757.084209 where: bonds (distance) C4'-P energy: -150.510 bonds (distance) P-C4' energy: -162.146 flat angles C4'-P-C4' energy: -161.924 flat angles P-C4'-P energy: -105.662 tors. eta vs tors. theta energy: -176.842 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: 7 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -1832.321541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.321541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.321541 (E_RNA) where: Base-Base interactions energy: -1107.241 where: short stacking energy: -584.468 Base-Backbone interact. energy: -1.610 local terms energy: -723.470436 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -163.018 flat angles C4'-P-C4' energy: -153.389 flat angles P-C4'-P energy: -115.306 tors. eta vs tors. theta energy: -150.878 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: 8 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -1503.112418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.112418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.112418 (E_RNA) where: Base-Base interactions energy: -863.680 where: short stacking energy: -517.619 Base-Backbone interact. energy: 2.014 local terms energy: -641.446264 where: bonds (distance) C4'-P energy: -148.919 bonds (distance) P-C4' energy: -123.078 flat angles C4'-P-C4' energy: -165.701 flat angles P-C4'-P energy: -102.392 tors. eta vs tors. theta energy: -101.357 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: 309 Temperature: 1.092857 Total energy: -1109.782511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.782511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.782511 (E_RNA) where: Base-Base interactions energy: -556.215 where: short stacking energy: -333.690 Base-Backbone interact. energy: -2.392 local terms energy: -551.174728 where: bonds (distance) C4'-P energy: -141.821 bonds (distance) P-C4' energy: -137.718 flat angles C4'-P-C4' energy: -149.129 flat angles P-C4'-P energy: -93.656 tors. eta vs tors. theta energy: -28.849 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: 1 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -919.608307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.608307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.608307 (E_RNA) where: Base-Base interactions energy: -418.171 where: short stacking energy: -287.613 Base-Backbone interact. energy: -2.230 local terms energy: -499.207373 where: bonds (distance) C4'-P energy: -122.149 bonds (distance) P-C4' energy: -131.340 flat angles C4'-P-C4' energy: -126.289 flat angles P-C4'-P energy: -92.244 tors. eta vs tors. theta energy: -27.184 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: 3 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -736.166088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.166088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.166088 (E_RNA) where: Base-Base interactions energy: -276.302 where: short stacking energy: -219.008 Base-Backbone interact. energy: -0.785 local terms energy: -459.079018 where: bonds (distance) C4'-P energy: -132.548 bonds (distance) P-C4' energy: -144.875 flat angles C4'-P-C4' energy: -121.625 flat angles P-C4'-P energy: -79.995 tors. eta vs tors. theta energy: 19.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -632.141744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.141744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.141744 (E_RNA) where: Base-Base interactions energy: -221.089 where: short stacking energy: -165.002 Base-Backbone interact. energy: 8.451 local terms energy: -419.504396 where: bonds (distance) C4'-P energy: -134.296 bonds (distance) P-C4' energy: -134.846 flat angles C4'-P-C4' energy: -115.362 flat angles P-C4'-P energy: -71.664 tors. eta vs tors. theta energy: 36.663 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: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -530.189628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.189628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.189628 (E_RNA) where: Base-Base interactions energy: -172.740 where: short stacking energy: -145.359 Base-Backbone interact. energy: 3.003 local terms energy: -360.452978 where: bonds (distance) C4'-P energy: -138.656 bonds (distance) P-C4' energy: -134.501 flat angles C4'-P-C4' energy: -97.235 flat angles P-C4'-P energy: -66.135 tors. eta vs tors. theta energy: 76.075 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: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2148.838432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.838432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.838432 (E_RNA) where: Base-Base interactions energy: -1378.049 where: short stacking energy: -633.542 Base-Backbone interact. energy: 2.541 local terms energy: -773.330468 where: bonds (distance) C4'-P energy: -142.524 bonds (distance) P-C4' energy: -162.085 flat angles C4'-P-C4' energy: -186.866 flat angles P-C4'-P energy: -105.644 tors. eta vs tors. theta energy: -176.211 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: 7 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -1819.940039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.940039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.940039 (E_RNA) where: Base-Base interactions energy: -1096.968 where: short stacking energy: -598.741 Base-Backbone interact. energy: -0.241 local terms energy: -722.731296 where: bonds (distance) C4'-P energy: -163.229 bonds (distance) P-C4' energy: -158.681 flat angles C4'-P-C4' energy: -159.873 flat angles P-C4'-P energy: -106.767 tors. eta vs tors. theta energy: -134.181 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: 8 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -1492.522672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.522672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.522672 (E_RNA) where: Base-Base interactions energy: -852.243 where: short stacking energy: -496.693 Base-Backbone interact. energy: -0.056 local terms energy: -640.224580 where: bonds (distance) C4'-P energy: -142.821 bonds (distance) P-C4' energy: -151.225 flat angles C4'-P-C4' energy: -143.746 flat angles P-C4'-P energy: -94.065 tors. eta vs tors. theta energy: -108.368 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: 310 Temperature: 1.092857 Total energy: -1085.565500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.565500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.565500 (E_RNA) where: Base-Base interactions energy: -559.560 where: short stacking energy: -345.423 Base-Backbone interact. energy: 2.383 local terms energy: -528.388355 where: bonds (distance) C4'-P energy: -130.920 bonds (distance) P-C4' energy: -138.229 flat angles C4'-P-C4' energy: -123.105 flat angles P-C4'-P energy: -86.336 tors. eta vs tors. theta energy: -49.799 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: 1 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -950.433853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.433853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.433853 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -299.792 Base-Backbone interact. energy: -0.196 local terms energy: -513.708746 where: bonds (distance) C4'-P energy: -127.126 bonds (distance) P-C4' energy: -163.186 flat angles C4'-P-C4' energy: -130.645 flat angles P-C4'-P energy: -74.662 tors. eta vs tors. theta energy: -18.090 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: 3 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -738.603101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.603101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.603101 (E_RNA) where: Base-Base interactions energy: -272.417 where: short stacking energy: -210.799 Base-Backbone interact. energy: -2.544 local terms energy: -463.642259 where: bonds (distance) C4'-P energy: -132.742 bonds (distance) P-C4' energy: -152.358 flat angles C4'-P-C4' energy: -116.234 flat angles P-C4'-P energy: -79.614 tors. eta vs tors. theta energy: 17.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -635.202687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.202687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.202687 (E_RNA) where: Base-Base interactions energy: -224.985 where: short stacking energy: -158.716 Base-Backbone interact. energy: 5.487 local terms energy: -415.704880 where: bonds (distance) C4'-P energy: -125.269 bonds (distance) P-C4' energy: -144.634 flat angles C4'-P-C4' energy: -122.017 flat angles P-C4'-P energy: -69.994 tors. eta vs tors. theta energy: 46.209 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: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -539.470941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.470941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.470941 (E_RNA) where: Base-Base interactions energy: -193.762 where: short stacking energy: -151.784 Base-Backbone interact. energy: 3.164 local terms energy: -348.873033 where: bonds (distance) C4'-P energy: -130.932 bonds (distance) P-C4' energy: -137.932 flat angles C4'-P-C4' energy: -87.628 flat angles P-C4'-P energy: -52.000 tors. eta vs tors. theta energy: 59.618 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: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2152.970107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.970107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.970107 (E_RNA) where: Base-Base interactions energy: -1379.518 where: short stacking energy: -646.146 Base-Backbone interact. energy: -3.459 local terms energy: -769.993601 where: bonds (distance) C4'-P energy: -148.872 bonds (distance) P-C4' energy: -162.738 flat angles C4'-P-C4' energy: -175.805 flat angles P-C4'-P energy: -107.741 tors. eta vs tors. theta energy: -174.838 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: 7 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -1828.312082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.312082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.312082 (E_RNA) where: Base-Base interactions energy: -1124.275 where: short stacking energy: -606.629 Base-Backbone interact. energy: 1.719 local terms energy: -705.755245 where: bonds (distance) C4'-P energy: -138.060 bonds (distance) P-C4' energy: -164.102 flat angles C4'-P-C4' energy: -146.508 flat angles P-C4'-P energy: -103.469 tors. eta vs tors. theta energy: -153.616 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: 8 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -1482.984482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.984482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.984482 (E_RNA) where: Base-Base interactions energy: -806.320 where: short stacking energy: -454.701 Base-Backbone interact. energy: 2.783 local terms energy: -679.447169 where: bonds (distance) C4'-P energy: -157.435 bonds (distance) P-C4' energy: -156.221 flat angles C4'-P-C4' energy: -158.157 flat angles P-C4'-P energy: -92.479 tors. eta vs tors. theta energy: -115.156 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: 311 Temperature: 1.092857 Total energy: -1100.961800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.961800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.961800 (E_RNA) where: Base-Base interactions energy: -565.388 where: short stacking energy: -349.862 Base-Backbone interact. energy: 2.416 local terms energy: -537.989616 where: bonds (distance) C4'-P energy: -140.522 bonds (distance) P-C4' energy: -128.650 flat angles C4'-P-C4' energy: -122.271 flat angles P-C4'-P energy: -91.800 tors. eta vs tors. theta energy: -54.747 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: 1 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -984.856768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.856768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.856768 (E_RNA) where: Base-Base interactions energy: -441.383 where: short stacking energy: -328.427 Base-Backbone interact. energy: -0.200 local terms energy: -543.273173 where: bonds (distance) C4'-P energy: -127.256 bonds (distance) P-C4' energy: -161.072 flat angles C4'-P-C4' energy: -149.777 flat angles P-C4'-P energy: -72.613 tors. eta vs tors. theta energy: -32.554 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: 3 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -715.799118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.799118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.799118 (E_RNA) where: Base-Base interactions energy: -268.433 where: short stacking energy: -197.930 Base-Backbone interact. energy: -3.157 local terms energy: -444.208642 where: bonds (distance) C4'-P energy: -135.780 bonds (distance) P-C4' energy: -139.763 flat angles C4'-P-C4' energy: -122.981 flat angles P-C4'-P energy: -83.818 tors. eta vs tors. theta energy: 38.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -701.334173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.334173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.334173 (E_RNA) where: Base-Base interactions energy: -281.390 where: short stacking energy: -201.225 Base-Backbone interact. energy: -1.471 local terms energy: -418.473315 where: bonds (distance) C4'-P energy: -136.218 bonds (distance) P-C4' energy: -136.508 flat angles C4'-P-C4' energy: -123.138 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: 23.124 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: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -558.505046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.505046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.505046 (E_RNA) where: Base-Base interactions energy: -165.873 where: short stacking energy: -139.150 Base-Backbone interact. energy: -2.799 local terms energy: -389.832979 where: bonds (distance) C4'-P energy: -137.701 bonds (distance) P-C4' energy: -115.425 flat angles C4'-P-C4' energy: -109.373 flat angles P-C4'-P energy: -59.375 tors. eta vs tors. theta energy: 32.041 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: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2148.717453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.717453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.717453 (E_RNA) where: Base-Base interactions energy: -1363.841 where: short stacking energy: -649.162 Base-Backbone interact. energy: -2.693 local terms energy: -782.183943 where: bonds (distance) C4'-P energy: -159.672 bonds (distance) P-C4' energy: -162.066 flat angles C4'-P-C4' energy: -174.015 flat angles P-C4'-P energy: -108.517 tors. eta vs tors. theta energy: -177.914 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: 7 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -1854.526244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.526244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.526244 (E_RNA) where: Base-Base interactions energy: -1096.192 where: short stacking energy: -590.982 Base-Backbone interact. energy: -1.911 local terms energy: -756.422970 where: bonds (distance) C4'-P energy: -164.048 bonds (distance) P-C4' energy: -155.681 flat angles C4'-P-C4' energy: -164.874 flat angles P-C4'-P energy: -120.345 tors. eta vs tors. theta energy: -151.475 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: 8 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -1543.593107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.593107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.593107 (E_RNA) where: Base-Base interactions energy: -875.303 where: short stacking energy: -520.598 Base-Backbone interact. energy: -1.154 local terms energy: -667.136570 where: bonds (distance) C4'-P energy: -145.967 bonds (distance) P-C4' energy: -149.326 flat angles C4'-P-C4' energy: -164.433 flat angles P-C4'-P energy: -88.735 tors. eta vs tors. theta energy: -118.676 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: 312 Temperature: 1.092857 Total energy: -1222.103711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.103711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.103711 (E_RNA) where: Base-Base interactions energy: -608.977 where: short stacking energy: -395.303 Base-Backbone interact. energy: 1.159 local terms energy: -614.285444 where: bonds (distance) C4'-P energy: -154.005 bonds (distance) P-C4' energy: -150.504 flat angles C4'-P-C4' energy: -155.387 flat angles P-C4'-P energy: -74.872 tors. eta vs tors. theta energy: -79.518 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: 1 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -880.499608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.499608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.499608 (E_RNA) where: Base-Base interactions energy: -416.657 where: short stacking energy: -304.127 Base-Backbone interact. energy: -1.091 local terms energy: -462.752390 where: bonds (distance) C4'-P energy: -121.327 bonds (distance) P-C4' energy: -159.584 flat angles C4'-P-C4' energy: -115.470 flat angles P-C4'-P energy: -62.190 tors. eta vs tors. theta energy: -4.181 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: 3 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -762.300924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.300924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.300924 (E_RNA) where: Base-Base interactions energy: -328.239 where: short stacking energy: -259.388 Base-Backbone interact. energy: -2.359 local terms energy: -431.703232 where: bonds (distance) C4'-P energy: -128.703 bonds (distance) P-C4' energy: -132.890 flat angles C4'-P-C4' energy: -121.373 flat angles P-C4'-P energy: -54.779 tors. eta vs tors. theta energy: 6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -713.923430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.923430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.923430 (E_RNA) where: Base-Base interactions energy: -302.077 where: short stacking energy: -215.226 Base-Backbone interact. energy: 0.582 local terms energy: -412.427729 where: bonds (distance) C4'-P energy: -130.669 bonds (distance) P-C4' energy: -132.153 flat angles C4'-P-C4' energy: -106.437 flat angles P-C4'-P energy: -71.853 tors. eta vs tors. theta energy: 28.683 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: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -563.516139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.516139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.516139 (E_RNA) where: Base-Base interactions energy: -178.679 where: short stacking energy: -158.767 Base-Backbone interact. energy: -2.399 local terms energy: -382.438724 where: bonds (distance) C4'-P energy: -120.966 bonds (distance) P-C4' energy: -106.562 flat angles C4'-P-C4' energy: -100.485 flat angles P-C4'-P energy: -78.515 tors. eta vs tors. theta energy: 24.089 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: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2096.178713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.178713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.178713 (E_RNA) where: Base-Base interactions energy: -1306.214 where: short stacking energy: -614.016 Base-Backbone interact. energy: -6.043 local terms energy: -783.921907 where: bonds (distance) C4'-P energy: -164.530 bonds (distance) P-C4' energy: -160.603 flat angles C4'-P-C4' energy: -180.899 flat angles P-C4'-P energy: -115.698 tors. eta vs tors. theta energy: -162.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -1763.304872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.304872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.304872 (E_RNA) where: Base-Base interactions energy: -1073.934 where: short stacking energy: -550.377 Base-Backbone interact. energy: -2.313 local terms energy: -687.057802 where: bonds (distance) C4'-P energy: -160.581 bonds (distance) P-C4' energy: -160.010 flat angles C4'-P-C4' energy: -152.904 flat angles P-C4'-P energy: -89.110 tors. eta vs tors. theta energy: -124.453 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: 8 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -1511.658296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.658296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.658296 (E_RNA) where: Base-Base interactions energy: -873.632 where: short stacking energy: -510.209 Base-Backbone interact. energy: -3.921 local terms energy: -634.105842 where: bonds (distance) C4'-P energy: -143.006 bonds (distance) P-C4' energy: -144.013 flat angles C4'-P-C4' energy: -148.746 flat angles P-C4'-P energy: -87.181 tors. eta vs tors. theta energy: -111.160 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: 313 Temperature: 1.092857 Total energy: -1089.849226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.849226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.849226 (E_RNA) where: Base-Base interactions energy: -516.283 where: short stacking energy: -335.916 Base-Backbone interact. energy: 0.080 local terms energy: -573.645674 where: bonds (distance) C4'-P energy: -136.698 bonds (distance) P-C4' energy: -159.279 flat angles C4'-P-C4' energy: -145.211 flat angles P-C4'-P energy: -80.104 tors. eta vs tors. theta energy: -52.354 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: 1 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -904.064763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.064763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.064763 (E_RNA) where: Base-Base interactions energy: -404.933 where: short stacking energy: -260.318 Base-Backbone interact. energy: 3.834 local terms energy: -502.966438 where: bonds (distance) C4'-P energy: -146.349 bonds (distance) P-C4' energy: -153.248 flat angles C4'-P-C4' energy: -136.449 flat angles P-C4'-P energy: -65.231 tors. eta vs tors. theta energy: -1.690 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: 5 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -776.772145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.772145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.772145 (E_RNA) where: Base-Base interactions energy: -306.627 where: short stacking energy: -227.669 Base-Backbone interact. energy: 5.224 local terms energy: -475.369674 where: bonds (distance) C4'-P energy: -123.463 bonds (distance) P-C4' energy: -145.079 flat angles C4'-P-C4' energy: -119.393 flat angles P-C4'-P energy: -98.854 tors. eta vs tors. theta energy: 11.419 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: 3 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -688.731700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.731700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.731700 (E_RNA) where: Base-Base interactions energy: -268.759 where: short stacking energy: -183.258 Base-Backbone interact. energy: -4.199 local terms energy: -415.773754 where: bonds (distance) C4'-P energy: -124.953 bonds (distance) P-C4' energy: -127.428 flat angles C4'-P-C4' energy: -109.047 flat angles P-C4'-P energy: -82.252 tors. eta vs tors. theta energy: 27.907 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: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -600.578471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.578471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.578471 (E_RNA) where: Base-Base interactions energy: -201.397 where: short stacking energy: -174.920 Base-Backbone interact. energy: -2.633 local terms energy: -396.548594 where: bonds (distance) C4'-P energy: -114.222 bonds (distance) P-C4' energy: -120.624 flat angles C4'-P-C4' energy: -117.181 flat angles P-C4'-P energy: -79.743 tors. eta vs tors. theta energy: 35.221 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: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2098.287182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.287182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.287182 (E_RNA) where: Base-Base interactions energy: -1312.768 where: short stacking energy: -592.673 Base-Backbone interact. energy: -3.985 local terms energy: -781.534257 where: bonds (distance) C4'-P energy: -154.844 bonds (distance) P-C4' energy: -170.833 flat angles C4'-P-C4' energy: -183.207 flat angles P-C4'-P energy: -111.024 tors. eta vs tors. theta energy: -161.626 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: 7 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -1763.639891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.639891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.639891 (E_RNA) where: Base-Base interactions energy: -1071.925 where: short stacking energy: -526.714 Base-Backbone interact. energy: -1.444 local terms energy: -690.270910 where: bonds (distance) C4'-P energy: -141.774 bonds (distance) P-C4' energy: -165.779 flat angles C4'-P-C4' energy: -165.910 flat angles P-C4'-P energy: -91.550 tors. eta vs tors. theta energy: -125.257 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: 8 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -1503.497925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.497925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.497925 (E_RNA) where: Base-Base interactions energy: -837.668 where: short stacking energy: -478.133 Base-Backbone interact. energy: -0.037 local terms energy: -665.793620 where: bonds (distance) C4'-P energy: -160.513 bonds (distance) P-C4' energy: -145.005 flat angles C4'-P-C4' energy: -152.614 flat angles P-C4'-P energy: -101.699 tors. eta vs tors. theta energy: -105.961 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: 314 Temperature: 1.092857 Total energy: -1058.204685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.204685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.204685 (E_RNA) where: Base-Base interactions energy: -497.008 where: short stacking energy: -306.426 Base-Backbone interact. energy: -2.844 local terms energy: -558.352844 where: bonds (distance) C4'-P energy: -132.322 bonds (distance) P-C4' energy: -159.988 flat angles C4'-P-C4' energy: -162.733 flat angles P-C4'-P energy: -72.652 tors. eta vs tors. theta energy: -30.657 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: 1 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -931.633010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.633010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.633010 (E_RNA) where: Base-Base interactions energy: -428.429 where: short stacking energy: -300.215 Base-Backbone interact. energy: 1.352 local terms energy: -504.556165 where: bonds (distance) C4'-P energy: -138.989 bonds (distance) P-C4' energy: -146.295 flat angles C4'-P-C4' energy: -118.933 flat angles P-C4'-P energy: -81.391 tors. eta vs tors. theta energy: -18.949 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: 5 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -768.451063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.451063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.451063 (E_RNA) where: Base-Base interactions energy: -324.699 where: short stacking energy: -238.365 Base-Backbone interact. energy: 0.524 local terms energy: -444.276529 where: bonds (distance) C4'-P energy: -144.546 bonds (distance) P-C4' energy: -140.959 flat angles C4'-P-C4' energy: -108.437 flat angles P-C4'-P energy: -68.194 tors. eta vs tors. theta energy: 17.860 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: 3 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -679.015434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.015434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.015434 (E_RNA) where: Base-Base interactions energy: -243.520 where: short stacking energy: -180.872 Base-Backbone interact. energy: -3.303 local terms energy: -432.192695 where: bonds (distance) C4'-P energy: -150.099 bonds (distance) P-C4' energy: -121.642 flat angles C4'-P-C4' energy: -113.338 flat angles P-C4'-P energy: -59.433 tors. eta vs tors. theta energy: 12.320 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: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -581.410878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.410878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.410878 (E_RNA) where: Base-Base interactions energy: -203.570 where: short stacking energy: -173.537 Base-Backbone interact. energy: 3.102 local terms energy: -380.943199 where: bonds (distance) C4'-P energy: -131.796 bonds (distance) P-C4' energy: -123.499 flat angles C4'-P-C4' energy: -109.677 flat angles P-C4'-P energy: -63.883 tors. eta vs tors. theta energy: 47.912 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: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2129.563397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.563397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.563397 (E_RNA) where: Base-Base interactions energy: -1369.421 where: short stacking energy: -654.515 Base-Backbone interact. energy: 1.241 local terms energy: -761.383655 where: bonds (distance) C4'-P energy: -148.416 bonds (distance) P-C4' energy: -156.304 flat angles C4'-P-C4' energy: -177.610 flat angles P-C4'-P energy: -108.566 tors. eta vs tors. theta energy: -170.488 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: 7 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -1758.703322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.703322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.703322 (E_RNA) where: Base-Base interactions energy: -1049.776 where: short stacking energy: -543.284 Base-Backbone interact. energy: -3.340 local terms energy: -705.587863 where: bonds (distance) C4'-P energy: -156.336 bonds (distance) P-C4' energy: -161.497 flat angles C4'-P-C4' energy: -166.213 flat angles P-C4'-P energy: -100.093 tors. eta vs tors. theta energy: -121.449 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: 8 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -1481.633310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.633310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.633310 (E_RNA) where: Base-Base interactions energy: -836.232 where: short stacking energy: -483.882 Base-Backbone interact. energy: -1.969 local terms energy: -643.432412 where: bonds (distance) C4'-P energy: -146.040 bonds (distance) P-C4' energy: -154.295 flat angles C4'-P-C4' energy: -122.889 flat angles P-C4'-P energy: -101.550 tors. eta vs tors. theta energy: -118.658 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: 315 Temperature: 1.092857 Total energy: -1071.851030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.851030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.851030 (E_RNA) where: Base-Base interactions energy: -542.583 where: short stacking energy: -350.749 Base-Backbone interact. energy: -1.560 local terms energy: -527.707499 where: bonds (distance) C4'-P energy: -122.782 bonds (distance) P-C4' energy: -136.587 flat angles C4'-P-C4' energy: -129.797 flat angles P-C4'-P energy: -94.681 tors. eta vs tors. theta energy: -43.860 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: 1 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -910.730362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.730362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.730362 (E_RNA) where: Base-Base interactions energy: -384.744 where: short stacking energy: -282.753 Base-Backbone interact. energy: 2.016 local terms energy: -528.002346 where: bonds (distance) C4'-P energy: -133.258 bonds (distance) P-C4' energy: -154.225 flat angles C4'-P-C4' energy: -132.688 flat angles P-C4'-P energy: -100.313 tors. eta vs tors. theta energy: -7.518 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: 5 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -811.372972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.372972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.372972 (E_RNA) where: Base-Base interactions energy: -331.167 where: short stacking energy: -249.937 Base-Backbone interact. energy: -5.889 local terms energy: -474.317530 where: bonds (distance) C4'-P energy: -136.957 bonds (distance) P-C4' energy: -137.761 flat angles C4'-P-C4' energy: -110.207 flat angles P-C4'-P energy: -77.452 tors. eta vs tors. theta energy: -11.941 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: 3 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -632.785639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.785639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.785639 (E_RNA) where: Base-Base interactions energy: -223.373 where: short stacking energy: -178.345 Base-Backbone interact. energy: 0.834 local terms energy: -410.245923 where: bonds (distance) C4'-P energy: -137.473 bonds (distance) P-C4' energy: -129.555 flat angles C4'-P-C4' energy: -118.296 flat angles P-C4'-P energy: -60.970 tors. eta vs tors. theta energy: 36.047 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: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -596.080197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.080197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.080197 (E_RNA) where: Base-Base interactions energy: -201.324 where: short stacking energy: -168.203 Base-Backbone interact. energy: 2.593 local terms energy: -397.349483 where: bonds (distance) C4'-P energy: -112.094 bonds (distance) P-C4' energy: -126.431 flat angles C4'-P-C4' energy: -121.365 flat angles P-C4'-P energy: -70.850 tors. eta vs tors. theta energy: 33.391 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: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2140.526265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.526265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.526265 (E_RNA) where: Base-Base interactions energy: -1351.544 where: short stacking energy: -650.293 Base-Backbone interact. energy: -2.374 local terms energy: -786.607891 where: bonds (distance) C4'-P energy: -160.352 bonds (distance) P-C4' energy: -157.736 flat angles C4'-P-C4' energy: -177.518 flat angles P-C4'-P energy: -113.871 tors. eta vs tors. theta energy: -177.131 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: 7 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -1796.943417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.943417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.943417 (E_RNA) where: Base-Base interactions energy: -1097.601 where: short stacking energy: -570.399 Base-Backbone interact. energy: -4.004 local terms energy: -695.338518 where: bonds (distance) C4'-P energy: -141.764 bonds (distance) P-C4' energy: -153.101 flat angles C4'-P-C4' energy: -162.326 flat angles P-C4'-P energy: -103.047 tors. eta vs tors. theta energy: -135.100 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: 8 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -1503.649270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.649270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.649270 (E_RNA) where: Base-Base interactions energy: -851.929 where: short stacking energy: -479.463 Base-Backbone interact. energy: -2.606 local terms energy: -649.114048 where: bonds (distance) C4'-P energy: -142.077 bonds (distance) P-C4' energy: -136.678 flat angles C4'-P-C4' energy: -160.491 flat angles P-C4'-P energy: -106.654 tors. eta vs tors. theta energy: -103.214 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: 316 Temperature: 1.092857 Total energy: -1135.729964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.729964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.729964 (E_RNA) where: Base-Base interactions energy: -572.267 where: short stacking energy: -366.931 Base-Backbone interact. energy: 2.827 local terms energy: -566.290697 where: bonds (distance) C4'-P energy: -147.998 bonds (distance) P-C4' energy: -151.338 flat angles C4'-P-C4' energy: -128.604 flat angles P-C4'-P energy: -81.447 tors. eta vs tors. theta energy: -56.904 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: 1 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -951.710990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.710990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.710990 (E_RNA) where: Base-Base interactions energy: -457.711 where: short stacking energy: -342.744 Base-Backbone interact. energy: -0.159 local terms energy: -493.840837 where: bonds (distance) C4'-P energy: -126.936 bonds (distance) P-C4' energy: -148.300 flat angles C4'-P-C4' energy: -125.519 flat angles P-C4'-P energy: -61.685 tors. eta vs tors. theta energy: -31.401 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: 5 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -714.442445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.442445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.442445 (E_RNA) where: Base-Base interactions energy: -265.450 where: short stacking energy: -200.135 Base-Backbone interact. energy: 6.853 local terms energy: -455.844893 where: bonds (distance) C4'-P energy: -136.296 bonds (distance) P-C4' energy: -122.204 flat angles C4'-P-C4' energy: -125.036 flat angles P-C4'-P energy: -88.250 tors. eta vs tors. theta energy: 15.941 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: 3 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -650.555492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.555492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.555492 (E_RNA) where: Base-Base interactions energy: -241.182 where: short stacking energy: -186.966 Base-Backbone interact. energy: 0.060 local terms energy: -409.433315 where: bonds (distance) C4'-P energy: -130.481 bonds (distance) P-C4' energy: -145.709 flat angles C4'-P-C4' energy: -99.907 flat angles P-C4'-P energy: -60.084 tors. eta vs tors. theta energy: 26.747 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: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -522.980352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.980352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.980352 (E_RNA) where: Base-Base interactions energy: -174.251 where: short stacking energy: -150.772 Base-Backbone interact. energy: 8.389 local terms energy: -357.118462 where: bonds (distance) C4'-P energy: -108.565 bonds (distance) P-C4' energy: -119.671 flat angles C4'-P-C4' energy: -110.679 flat angles P-C4'-P energy: -50.429 tors. eta vs tors. theta energy: 32.225 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: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2135.477638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.477638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.477638 (E_RNA) where: Base-Base interactions energy: -1358.016 where: short stacking energy: -644.859 Base-Backbone interact. energy: -2.816 local terms energy: -774.645943 where: bonds (distance) C4'-P energy: -160.035 bonds (distance) P-C4' energy: -156.993 flat angles C4'-P-C4' energy: -172.267 flat angles P-C4'-P energy: -113.099 tors. eta vs tors. theta energy: -172.252 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: 7 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -1798.612850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.612850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.612850 (E_RNA) where: Base-Base interactions energy: -1098.678 where: short stacking energy: -562.783 Base-Backbone interact. energy: -3.963 local terms energy: -695.971779 where: bonds (distance) C4'-P energy: -147.483 bonds (distance) P-C4' energy: -156.288 flat angles C4'-P-C4' energy: -165.095 flat angles P-C4'-P energy: -90.515 tors. eta vs tors. theta energy: -136.591 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: 8 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -1501.740760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.740760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.740760 (E_RNA) where: Base-Base interactions energy: -817.117 where: short stacking energy: -484.948 Base-Backbone interact. energy: -1.576 local terms energy: -683.048082 where: bonds (distance) C4'-P energy: -152.805 bonds (distance) P-C4' energy: -164.038 flat angles C4'-P-C4' energy: -157.608 flat angles P-C4'-P energy: -105.141 tors. eta vs tors. theta energy: -103.457 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: 317 Temperature: 1.092857 Total energy: -1121.266886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.266886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.266886 (E_RNA) where: Base-Base interactions energy: -529.758 where: short stacking energy: -348.597 Base-Backbone interact. energy: 0.913 local terms energy: -592.421444 where: bonds (distance) C4'-P energy: -154.739 bonds (distance) P-C4' energy: -130.093 flat angles C4'-P-C4' energy: -144.804 flat angles P-C4'-P energy: -87.625 tors. eta vs tors. theta energy: -75.160 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: 1 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -916.067821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.067821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.067821 (E_RNA) where: Base-Base interactions energy: -426.267 where: short stacking energy: -304.176 Base-Backbone interact. energy: -0.817 local terms energy: -488.983570 where: bonds (distance) C4'-P energy: -131.676 bonds (distance) P-C4' energy: -134.926 flat angles C4'-P-C4' energy: -127.719 flat angles P-C4'-P energy: -83.833 tors. eta vs tors. theta energy: -10.830 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: 5 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -755.513048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.513048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.513048 (E_RNA) where: Base-Base interactions energy: -296.637 where: short stacking energy: -225.014 Base-Backbone interact. energy: -2.284 local terms energy: -456.592214 where: bonds (distance) C4'-P energy: -134.383 bonds (distance) P-C4' energy: -134.114 flat angles C4'-P-C4' energy: -125.372 flat angles P-C4'-P energy: -85.800 tors. eta vs tors. theta energy: 23.076 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: 3 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -654.799834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.799834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.799834 (E_RNA) where: Base-Base interactions energy: -224.192 where: short stacking energy: -196.802 Base-Backbone interact. energy: -0.672 local terms energy: -429.935209 where: bonds (distance) C4'-P energy: -141.707 bonds (distance) P-C4' energy: -118.509 flat angles C4'-P-C4' energy: -108.771 flat angles P-C4'-P energy: -71.245 tors. eta vs tors. theta energy: 10.297 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: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -551.663351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.663351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.663351 (E_RNA) where: Base-Base interactions energy: -169.068 where: short stacking energy: -152.436 Base-Backbone interact. energy: 7.307 local terms energy: -389.901877 where: bonds (distance) C4'-P energy: -125.185 bonds (distance) P-C4' energy: -147.584 flat angles C4'-P-C4' energy: -87.209 flat angles P-C4'-P energy: -62.064 tors. eta vs tors. theta energy: 32.141 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: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2168.714505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.714505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.714505 (E_RNA) where: Base-Base interactions energy: -1383.570 where: short stacking energy: -643.620 Base-Backbone interact. energy: -1.107 local terms energy: -784.037651 where: bonds (distance) C4'-P energy: -164.971 bonds (distance) P-C4' energy: -178.608 flat angles C4'-P-C4' energy: -164.516 flat angles P-C4'-P energy: -106.062 tors. eta vs tors. theta energy: -169.881 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: 7 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -1776.119517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.119517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.119517 (E_RNA) where: Base-Base interactions energy: -1051.176 where: short stacking energy: -543.682 Base-Backbone interact. energy: -4.988 local terms energy: -719.955086 where: bonds (distance) C4'-P energy: -161.547 bonds (distance) P-C4' energy: -161.517 flat angles C4'-P-C4' energy: -155.677 flat angles P-C4'-P energy: -109.114 tors. eta vs tors. theta energy: -132.100 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: 8 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -1514.817724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.817724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.817724 (E_RNA) where: Base-Base interactions energy: -851.092 where: short stacking energy: -520.774 Base-Backbone interact. energy: 0.099 local terms energy: -663.824131 where: bonds (distance) C4'-P energy: -130.307 bonds (distance) P-C4' energy: -149.419 flat angles C4'-P-C4' energy: -162.232 flat angles P-C4'-P energy: -98.074 tors. eta vs tors. theta energy: -123.791 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: 318 Temperature: 1.092857 Total energy: -1056.490523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.490523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.490523 (E_RNA) where: Base-Base interactions energy: -489.609 where: short stacking energy: -321.773 Base-Backbone interact. energy: -3.436 local terms energy: -563.445511 where: bonds (distance) C4'-P energy: -150.235 bonds (distance) P-C4' energy: -139.624 flat angles C4'-P-C4' energy: -143.331 flat angles P-C4'-P energy: -82.515 tors. eta vs tors. theta energy: -47.740 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: 1 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -938.175239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.175239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.175239 (E_RNA) where: Base-Base interactions energy: -400.740 where: short stacking energy: -297.572 Base-Backbone interact. energy: -3.821 local terms energy: -533.614268 where: bonds (distance) C4'-P energy: -141.497 bonds (distance) P-C4' energy: -153.359 flat angles C4'-P-C4' energy: -129.264 flat angles P-C4'-P energy: -86.599 tors. eta vs tors. theta energy: -22.895 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: 5 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -800.378963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.378963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.378963 (E_RNA) where: Base-Base interactions energy: -345.540 where: short stacking energy: -265.028 Base-Backbone interact. energy: 1.723 local terms energy: -456.561445 where: bonds (distance) C4'-P energy: -130.365 bonds (distance) P-C4' energy: -138.908 flat angles C4'-P-C4' energy: -125.998 flat angles P-C4'-P energy: -61.342 tors. eta vs tors. theta energy: 0.051 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: 3 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -654.748762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.748762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.748762 (E_RNA) where: Base-Base interactions energy: -258.623 where: short stacking energy: -184.498 Base-Backbone interact. energy: 2.110 local terms energy: -398.235767 where: bonds (distance) C4'-P energy: -139.558 bonds (distance) P-C4' energy: -133.412 flat angles C4'-P-C4' energy: -85.011 flat angles P-C4'-P energy: -66.667 tors. eta vs tors. theta energy: 26.412 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: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -555.400332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.400332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.400332 (E_RNA) where: Base-Base interactions energy: -167.481 where: short stacking energy: -145.687 Base-Backbone interact. energy: 2.590 local terms energy: -390.509048 where: bonds (distance) C4'-P energy: -118.592 bonds (distance) P-C4' energy: -146.858 flat angles C4'-P-C4' energy: -105.530 flat angles P-C4'-P energy: -71.922 tors. eta vs tors. theta energy: 52.393 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: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2227.441870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.441870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.441870 (E_RNA) where: Base-Base interactions energy: -1438.873 where: short stacking energy: -678.683 Base-Backbone interact. energy: -2.919 local terms energy: -785.650597 where: bonds (distance) C4'-P energy: -155.334 bonds (distance) P-C4' energy: -178.621 flat angles C4'-P-C4' energy: -171.888 flat angles P-C4'-P energy: -92.368 tors. eta vs tors. theta energy: -187.440 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: 7 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -1799.391032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.391032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.391032 (E_RNA) where: Base-Base interactions energy: -1090.997 where: short stacking energy: -545.166 Base-Backbone interact. energy: -1.814 local terms energy: -706.580017 where: bonds (distance) C4'-P energy: -145.674 bonds (distance) P-C4' energy: -161.388 flat angles C4'-P-C4' energy: -163.947 flat angles P-C4'-P energy: -98.033 tors. eta vs tors. theta energy: -137.538 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: 8 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -1484.130061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.130061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.130061 (E_RNA) where: Base-Base interactions energy: -847.370 where: short stacking energy: -489.074 Base-Backbone interact. energy: 1.471 local terms energy: -638.230810 where: bonds (distance) C4'-P energy: -129.983 bonds (distance) P-C4' energy: -159.684 flat angles C4'-P-C4' energy: -155.522 flat angles P-C4'-P energy: -93.336 tors. eta vs tors. theta energy: -99.706 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: 319 Temperature: 1.092857 Total energy: -1084.855279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.855279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.855279 (E_RNA) where: Base-Base interactions energy: -493.632 where: short stacking energy: -344.111 Base-Backbone interact. energy: 1.826 local terms energy: -593.048850 where: bonds (distance) C4'-P energy: -152.545 bonds (distance) P-C4' energy: -166.142 flat angles C4'-P-C4' energy: -142.288 flat angles P-C4'-P energy: -77.588 tors. eta vs tors. theta energy: -54.486 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: 1 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -949.783887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.783887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.783887 (E_RNA) where: Base-Base interactions energy: -438.055 where: short stacking energy: -328.209 Base-Backbone interact. energy: -1.444 local terms energy: -510.284224 where: bonds (distance) C4'-P energy: -120.733 bonds (distance) P-C4' energy: -148.430 flat angles C4'-P-C4' energy: -134.453 flat angles P-C4'-P energy: -83.084 tors. eta vs tors. theta energy: -23.584 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: 5 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -731.071597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.071597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.071597 (E_RNA) where: Base-Base interactions energy: -291.071 where: short stacking energy: -241.385 Base-Backbone interact. energy: -2.358 local terms energy: -437.642817 where: bonds (distance) C4'-P energy: -124.130 bonds (distance) P-C4' energy: -136.160 flat angles C4'-P-C4' energy: -116.550 flat angles P-C4'-P energy: -63.325 tors. eta vs tors. theta energy: 2.523 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: 3 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -653.849862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.849862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.849862 (E_RNA) where: Base-Base interactions energy: -247.722 where: short stacking energy: -179.471 Base-Backbone interact. energy: 0.935 local terms energy: -407.062203 where: bonds (distance) C4'-P energy: -121.877 bonds (distance) P-C4' energy: -148.081 flat angles C4'-P-C4' energy: -111.630 flat angles P-C4'-P energy: -62.988 tors. eta vs tors. theta energy: 37.513 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: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -639.817839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.817839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.817839 (E_RNA) where: Base-Base interactions energy: -240.580 where: short stacking energy: -188.627 Base-Backbone interact. energy: 1.197 local terms energy: -400.434980 where: bonds (distance) C4'-P energy: -124.951 bonds (distance) P-C4' energy: -164.620 flat angles C4'-P-C4' energy: -104.341 flat angles P-C4'-P energy: -43.395 tors. eta vs tors. theta energy: 36.872 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: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2206.174138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.174138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.174138 (E_RNA) where: Base-Base interactions energy: -1422.435 where: short stacking energy: -696.441 Base-Backbone interact. energy: -0.656 local terms energy: -783.082792 where: bonds (distance) C4'-P energy: -155.353 bonds (distance) P-C4' energy: -166.783 flat angles C4'-P-C4' energy: -162.098 flat angles P-C4'-P energy: -117.732 tors. eta vs tors. theta energy: -181.116 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: 7 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -1732.510119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.510119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.510119 (E_RNA) where: Base-Base interactions energy: -1034.529 where: short stacking energy: -520.747 Base-Backbone interact. energy: 0.408 local terms energy: -698.389019 where: bonds (distance) C4'-P energy: -159.248 bonds (distance) P-C4' energy: -150.937 flat angles C4'-P-C4' energy: -159.348 flat angles P-C4'-P energy: -98.960 tors. eta vs tors. theta energy: -129.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -1496.732010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.732010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.732010 (E_RNA) where: Base-Base interactions energy: -845.200 where: short stacking energy: -501.551 Base-Backbone interact. energy: -6.812 local terms energy: -644.720102 where: bonds (distance) C4'-P energy: -141.495 bonds (distance) P-C4' energy: -153.176 flat angles C4'-P-C4' energy: -156.675 flat angles P-C4'-P energy: -73.035 tors. eta vs tors. theta energy: -120.340 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: 320 Temperature: 1.092857 Total energy: -1100.044045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.044045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.044045 (E_RNA) where: Base-Base interactions energy: -521.806 where: short stacking energy: -349.690 Base-Backbone interact. energy: 3.528 local terms energy: -581.766871 where: bonds (distance) C4'-P energy: -157.127 bonds (distance) P-C4' energy: -152.065 flat angles C4'-P-C4' energy: -138.716 flat angles P-C4'-P energy: -82.253 tors. eta vs tors. theta energy: -51.605 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: 1 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -904.406576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.406576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.406576 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -301.323 Base-Backbone interact. energy: -2.983 local terms energy: -499.085992 where: bonds (distance) C4'-P energy: -130.201 bonds (distance) P-C4' energy: -141.465 flat angles C4'-P-C4' energy: -136.164 flat angles P-C4'-P energy: -78.795 tors. eta vs tors. theta energy: -12.461 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: 5 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -736.341627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.341627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.341627 (E_RNA) where: Base-Base interactions energy: -291.399 where: short stacking energy: -213.229 Base-Backbone interact. energy: 1.795 local terms energy: -446.737947 where: bonds (distance) C4'-P energy: -151.147 bonds (distance) P-C4' energy: -132.498 flat angles C4'-P-C4' energy: -104.554 flat angles P-C4'-P energy: -74.977 tors. eta vs tors. theta energy: 16.437 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: 3 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -650.914100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.914100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.914100 (E_RNA) where: Base-Base interactions energy: -225.604 where: short stacking energy: -186.450 Base-Backbone interact. energy: 0.165 local terms energy: -425.475586 where: bonds (distance) C4'-P energy: -130.899 bonds (distance) P-C4' energy: -147.470 flat angles C4'-P-C4' energy: -104.544 flat angles P-C4'-P energy: -64.815 tors. eta vs tors. theta energy: 22.252 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: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -582.474434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.474434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.474434 (E_RNA) where: Base-Base interactions energy: -206.926 where: short stacking energy: -152.771 Base-Backbone interact. energy: 4.829 local terms energy: -380.377712 where: bonds (distance) C4'-P energy: -124.957 bonds (distance) P-C4' energy: -120.472 flat angles C4'-P-C4' energy: -111.905 flat angles P-C4'-P energy: -45.092 tors. eta vs tors. theta energy: 22.049 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: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2205.821051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.821051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.821051 (E_RNA) where: Base-Base interactions energy: -1426.011 where: short stacking energy: -676.012 Base-Backbone interact. energy: -0.385 local terms energy: -779.424832 where: bonds (distance) C4'-P energy: -162.099 bonds (distance) P-C4' energy: -159.332 flat angles C4'-P-C4' energy: -173.785 flat angles P-C4'-P energy: -102.398 tors. eta vs tors. theta energy: -181.811 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: 7 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -1820.057944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.057944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.057944 (E_RNA) where: Base-Base interactions energy: -1092.066 where: short stacking energy: -565.161 Base-Backbone interact. energy: -1.734 local terms energy: -726.258411 where: bonds (distance) C4'-P energy: -145.493 bonds (distance) P-C4' energy: -166.103 flat angles C4'-P-C4' energy: -172.017 flat angles P-C4'-P energy: -106.997 tors. eta vs tors. theta energy: -135.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -1532.525382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.525382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.525382 (E_RNA) where: Base-Base interactions energy: -849.752 where: short stacking energy: -521.842 Base-Backbone interact. energy: 0.894 local terms energy: -683.667987 where: bonds (distance) C4'-P energy: -131.453 bonds (distance) P-C4' energy: -172.262 flat angles C4'-P-C4' energy: -158.735 flat angles P-C4'-P energy: -93.956 tors. eta vs tors. theta energy: -127.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -1073.583606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.583606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.583606 (E_RNA) where: Base-Base interactions energy: -502.331 where: short stacking energy: -327.837 Base-Backbone interact. energy: 0.524 local terms energy: -571.776896 where: bonds (distance) C4'-P energy: -147.304 bonds (distance) P-C4' energy: -157.453 flat angles C4'-P-C4' energy: -123.302 flat angles P-C4'-P energy: -96.877 tors. eta vs tors. theta energy: -46.842 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: 1 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -907.870138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.870138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.870138 (E_RNA) where: Base-Base interactions energy: -421.789 where: short stacking energy: -300.258 Base-Backbone interact. energy: 0.887 local terms energy: -486.968863 where: bonds (distance) C4'-P energy: -141.459 bonds (distance) P-C4' energy: -143.703 flat angles C4'-P-C4' energy: -114.081 flat angles P-C4'-P energy: -57.158 tors. eta vs tors. theta energy: -30.568 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: 5 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -754.199965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.199965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.199965 (E_RNA) where: Base-Base interactions energy: -277.480 where: short stacking energy: -217.562 Base-Backbone interact. energy: -3.664 local terms energy: -473.055310 where: bonds (distance) C4'-P energy: -125.926 bonds (distance) P-C4' energy: -147.489 flat angles C4'-P-C4' energy: -116.232 flat angles P-C4'-P energy: -82.275 tors. eta vs tors. theta energy: -1.133 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: 3 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -669.925423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.925423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.925423 (E_RNA) where: Base-Base interactions energy: -253.138 where: short stacking energy: -206.928 Base-Backbone interact. energy: 3.118 local terms energy: -419.904699 where: bonds (distance) C4'-P energy: -146.031 bonds (distance) P-C4' energy: -125.857 flat angles C4'-P-C4' energy: -122.552 flat angles P-C4'-P energy: -49.393 tors. eta vs tors. theta energy: 23.929 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: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -582.281782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.281782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.281782 (E_RNA) where: Base-Base interactions energy: -225.937 where: short stacking energy: -134.190 Base-Backbone interact. energy: 0.387 local terms energy: -356.732125 where: bonds (distance) C4'-P energy: -121.736 bonds (distance) P-C4' energy: -118.817 flat angles C4'-P-C4' energy: -116.148 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: 34.251 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: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2182.693499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.693499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.693499 (E_RNA) where: Base-Base interactions energy: -1403.879 where: short stacking energy: -667.719 Base-Backbone interact. energy: -4.518 local terms energy: -774.296430 where: bonds (distance) C4'-P energy: -159.253 bonds (distance) P-C4' energy: -175.526 flat angles C4'-P-C4' energy: -164.670 flat angles P-C4'-P energy: -102.557 tors. eta vs tors. theta energy: -172.291 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: 7 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -1822.344212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.344212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.344212 (E_RNA) where: Base-Base interactions energy: -1114.959 where: short stacking energy: -594.357 Base-Backbone interact. energy: -0.571 local terms energy: -706.814682 where: bonds (distance) C4'-P energy: -154.633 bonds (distance) P-C4' energy: -163.733 flat angles C4'-P-C4' energy: -145.093 flat angles P-C4'-P energy: -109.458 tors. eta vs tors. theta energy: -133.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -1530.078909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.078909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.078909 (E_RNA) where: Base-Base interactions energy: -858.954 where: short stacking energy: -530.499 Base-Backbone interact. energy: -1.667 local terms energy: -669.458507 where: bonds (distance) C4'-P energy: -163.873 bonds (distance) P-C4' energy: -151.373 flat angles C4'-P-C4' energy: -145.195 flat angles P-C4'-P energy: -83.629 tors. eta vs tors. theta energy: -125.389 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: 322 Temperature: 1.092857 Total energy: -1138.148176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.148176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.148176 (E_RNA) where: Base-Base interactions energy: -577.885 where: short stacking energy: -377.969 Base-Backbone interact. energy: -2.013 local terms energy: -558.249737 where: bonds (distance) C4'-P energy: -143.687 bonds (distance) P-C4' energy: -132.523 flat angles C4'-P-C4' energy: -144.410 flat angles P-C4'-P energy: -85.457 tors. eta vs tors. theta energy: -52.172 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: 1 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -930.971377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.971377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.971377 (E_RNA) where: Base-Base interactions energy: -386.113 where: short stacking energy: -287.237 Base-Backbone interact. energy: 1.730 local terms energy: -546.587661 where: bonds (distance) C4'-P energy: -145.310 bonds (distance) P-C4' energy: -149.591 flat angles C4'-P-C4' energy: -153.156 flat angles P-C4'-P energy: -81.705 tors. eta vs tors. theta energy: -16.826 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: 5 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -809.598067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.598067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.598067 (E_RNA) where: Base-Base interactions energy: -329.619 where: short stacking energy: -241.789 Base-Backbone interact. energy: 0.890 local terms energy: -480.869458 where: bonds (distance) C4'-P energy: -145.905 bonds (distance) P-C4' energy: -139.207 flat angles C4'-P-C4' energy: -131.876 flat angles P-C4'-P energy: -72.470 tors. eta vs tors. theta energy: 8.589 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: 3 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -666.855810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.855810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.855810 (E_RNA) where: Base-Base interactions energy: -248.652 where: short stacking energy: -173.685 Base-Backbone interact. energy: 3.775 local terms energy: -421.978334 where: bonds (distance) C4'-P energy: -133.257 bonds (distance) P-C4' energy: -131.394 flat angles C4'-P-C4' energy: -112.858 flat angles P-C4'-P energy: -64.576 tors. eta vs tors. theta energy: 20.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -553.968689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.968689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.968689 (E_RNA) where: Base-Base interactions energy: -164.707 where: short stacking energy: -138.034 Base-Backbone interact. energy: 0.123 local terms energy: -389.384911 where: bonds (distance) C4'-P energy: -117.386 bonds (distance) P-C4' energy: -134.047 flat angles C4'-P-C4' energy: -111.619 flat angles P-C4'-P energy: -67.259 tors. eta vs tors. theta energy: 40.926 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: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2178.146849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.146849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.146849 (E_RNA) where: Base-Base interactions energy: -1410.459 where: short stacking energy: -666.206 Base-Backbone interact. energy: -1.415 local terms energy: -766.272577 where: bonds (distance) C4'-P energy: -161.842 bonds (distance) P-C4' energy: -153.821 flat angles C4'-P-C4' energy: -171.700 flat angles P-C4'-P energy: -109.949 tors. eta vs tors. theta energy: -168.960 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: 7 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -1793.697612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.697612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.697612 (E_RNA) where: Base-Base interactions energy: -1072.261 where: short stacking energy: -595.999 Base-Backbone interact. energy: -1.129 local terms energy: -720.307796 where: bonds (distance) C4'-P energy: -153.487 bonds (distance) P-C4' energy: -147.807 flat angles C4'-P-C4' energy: -165.287 flat angles P-C4'-P energy: -107.927 tors. eta vs tors. theta energy: -145.800 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: 8 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -1470.966118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.966118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.966118 (E_RNA) where: Base-Base interactions energy: -809.247 where: short stacking energy: -500.986 Base-Backbone interact. energy: -3.220 local terms energy: -658.499083 where: bonds (distance) C4'-P energy: -136.781 bonds (distance) P-C4' energy: -150.799 flat angles C4'-P-C4' energy: -144.462 flat angles P-C4'-P energy: -107.517 tors. eta vs tors. theta energy: -118.940 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: 323 Temperature: 1.092857 Total energy: -1108.928586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.928586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.928586 (E_RNA) where: Base-Base interactions energy: -517.014 where: short stacking energy: -351.521 Base-Backbone interact. energy: -0.405 local terms energy: -591.509986 where: bonds (distance) C4'-P energy: -144.923 bonds (distance) P-C4' energy: -148.467 flat angles C4'-P-C4' energy: -139.542 flat angles P-C4'-P energy: -96.833 tors. eta vs tors. theta energy: -61.745 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: 1 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -909.232883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.232883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.232883 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -302.553 Base-Backbone interact. energy: 2.846 local terms energy: -480.153547 where: bonds (distance) C4'-P energy: -124.209 bonds (distance) P-C4' energy: -150.701 flat angles C4'-P-C4' energy: -113.343 flat angles P-C4'-P energy: -82.530 tors. eta vs tors. theta energy: -9.371 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: 5 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -797.221291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.221291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.221291 (E_RNA) where: Base-Base interactions energy: -314.839 where: short stacking energy: -245.795 Base-Backbone interact. energy: 0.419 local terms energy: -482.801708 where: bonds (distance) C4'-P energy: -126.688 bonds (distance) P-C4' energy: -144.718 flat angles C4'-P-C4' energy: -123.743 flat angles P-C4'-P energy: -78.968 tors. eta vs tors. theta energy: -8.683 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: 3 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -643.655788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.655788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.655788 (E_RNA) where: Base-Base interactions energy: -208.663 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.245 local terms energy: -434.747191 where: bonds (distance) C4'-P energy: -138.033 bonds (distance) P-C4' energy: -141.420 flat angles C4'-P-C4' energy: -108.162 flat angles P-C4'-P energy: -67.271 tors. eta vs tors. theta energy: 20.139 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: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -570.337134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.337134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.337134 (E_RNA) where: Base-Base interactions energy: -182.237 where: short stacking energy: -150.210 Base-Backbone interact. energy: -1.580 local terms energy: -386.520368 where: bonds (distance) C4'-P energy: -132.346 bonds (distance) P-C4' energy: -126.824 flat angles C4'-P-C4' energy: -114.304 flat angles P-C4'-P energy: -54.003 tors. eta vs tors. theta energy: 40.956 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: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2147.148319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.148319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.148319 (E_RNA) where: Base-Base interactions energy: -1391.014 where: short stacking energy: -632.229 Base-Backbone interact. energy: -3.287 local terms energy: -752.846923 where: bonds (distance) C4'-P energy: -161.197 bonds (distance) P-C4' energy: -160.105 flat angles C4'-P-C4' energy: -157.278 flat angles P-C4'-P energy: -99.243 tors. eta vs tors. theta energy: -175.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -1810.971126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.971126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.971126 (E_RNA) where: Base-Base interactions energy: -1075.166 where: short stacking energy: -574.565 Base-Backbone interact. energy: -3.920 local terms energy: -731.884373 where: bonds (distance) C4'-P energy: -170.001 bonds (distance) P-C4' energy: -153.755 flat angles C4'-P-C4' energy: -156.290 flat angles P-C4'-P energy: -105.786 tors. eta vs tors. theta energy: -146.053 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: 8 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -1456.172298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.172298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.172298 (E_RNA) where: Base-Base interactions energy: -794.581 where: short stacking energy: -463.603 Base-Backbone interact. energy: -4.181 local terms energy: -657.410963 where: bonds (distance) C4'-P energy: -141.379 bonds (distance) P-C4' energy: -152.339 flat angles C4'-P-C4' energy: -162.073 flat angles P-C4'-P energy: -100.756 tors. eta vs tors. theta energy: -100.865 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: 324 Temperature: 1.092857 Total energy: -1094.151746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.151746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.151746 (E_RNA) where: Base-Base interactions energy: -529.175 where: short stacking energy: -331.253 Base-Backbone interact. energy: -0.006 local terms energy: -564.970794 where: bonds (distance) C4'-P energy: -127.339 bonds (distance) P-C4' energy: -140.251 flat angles C4'-P-C4' energy: -141.841 flat angles P-C4'-P energy: -104.001 tors. eta vs tors. theta energy: -51.539 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: 1 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -905.287745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.287745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.287745 (E_RNA) where: Base-Base interactions energy: -389.549 where: short stacking energy: -269.074 Base-Backbone interact. energy: -3.712 local terms energy: -512.026899 where: bonds (distance) C4'-P energy: -128.139 bonds (distance) P-C4' energy: -148.683 flat angles C4'-P-C4' energy: -123.553 flat angles P-C4'-P energy: -98.705 tors. eta vs tors. theta energy: -12.946 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: 5 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -785.194031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.194031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.194031 (E_RNA) where: Base-Base interactions energy: -338.727 where: short stacking energy: -235.761 Base-Backbone interact. energy: 1.292 local terms energy: -447.758769 where: bonds (distance) C4'-P energy: -111.100 bonds (distance) P-C4' energy: -131.755 flat angles C4'-P-C4' energy: -132.695 flat angles P-C4'-P energy: -83.173 tors. eta vs tors. theta energy: 10.965 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: 3 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -648.479242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.479242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.479242 (E_RNA) where: Base-Base interactions energy: -240.763 where: short stacking energy: -182.320 Base-Backbone interact. energy: 0.367 local terms energy: -408.083314 where: bonds (distance) C4'-P energy: -127.170 bonds (distance) P-C4' energy: -140.098 flat angles C4'-P-C4' energy: -128.626 flat angles P-C4'-P energy: -60.132 tors. eta vs tors. theta energy: 47.943 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: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -545.161921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.161921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.161921 (E_RNA) where: Base-Base interactions energy: -196.871 where: short stacking energy: -172.255 Base-Backbone interact. energy: -1.990 local terms energy: -346.300292 where: bonds (distance) C4'-P energy: -92.085 bonds (distance) P-C4' energy: -116.909 flat angles C4'-P-C4' energy: -112.087 flat angles P-C4'-P energy: -64.148 tors. eta vs tors. theta energy: 38.928 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: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2170.547989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.547989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.547989 (E_RNA) where: Base-Base interactions energy: -1380.852 where: short stacking energy: -649.696 Base-Backbone interact. energy: -1.776 local terms energy: -787.920038 where: bonds (distance) C4'-P energy: -167.657 bonds (distance) P-C4' energy: -165.479 flat angles C4'-P-C4' energy: -174.285 flat angles P-C4'-P energy: -108.841 tors. eta vs tors. theta energy: -171.658 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: 7 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -1829.479179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.479179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.479179 (E_RNA) where: Base-Base interactions energy: -1100.252 where: short stacking energy: -594.071 Base-Backbone interact. energy: -4.471 local terms energy: -724.756035 where: bonds (distance) C4'-P energy: -165.190 bonds (distance) P-C4' energy: -149.022 flat angles C4'-P-C4' energy: -164.681 flat angles P-C4'-P energy: -102.399 tors. eta vs tors. theta energy: -143.464 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: 8 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -1460.793323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.793323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.793323 (E_RNA) where: Base-Base interactions energy: -785.942 where: short stacking energy: -454.060 Base-Backbone interact. energy: -0.818 local terms energy: -674.033732 where: bonds (distance) C4'-P energy: -151.011 bonds (distance) P-C4' energy: -166.540 flat angles C4'-P-C4' energy: -143.680 flat angles P-C4'-P energy: -103.026 tors. eta vs tors. theta energy: -109.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -1096.086885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.086885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.086885 (E_RNA) where: Base-Base interactions energy: -535.466 where: short stacking energy: -347.910 Base-Backbone interact. energy: 4.472 local terms energy: -565.092502 where: bonds (distance) C4'-P energy: -129.207 bonds (distance) P-C4' energy: -160.123 flat angles C4'-P-C4' energy: -127.778 flat angles P-C4'-P energy: -91.550 tors. eta vs tors. theta energy: -56.434 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: 1 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -871.065933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.065933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.065933 (E_RNA) where: Base-Base interactions energy: -354.776 where: short stacking energy: -271.610 Base-Backbone interact. energy: 0.152 local terms energy: -516.441338 where: bonds (distance) C4'-P energy: -147.752 bonds (distance) P-C4' energy: -150.451 flat angles C4'-P-C4' energy: -122.561 flat angles P-C4'-P energy: -81.742 tors. eta vs tors. theta energy: -13.935 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: 5 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -778.914490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.914490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.914490 (E_RNA) where: Base-Base interactions energy: -311.161 where: short stacking energy: -233.665 Base-Backbone interact. energy: -1.357 local terms energy: -466.396944 where: bonds (distance) C4'-P energy: -118.341 bonds (distance) P-C4' energy: -148.893 flat angles C4'-P-C4' energy: -129.528 flat angles P-C4'-P energy: -78.700 tors. eta vs tors. theta energy: 9.064 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: 3 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -633.086614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.086614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.086614 (E_RNA) where: Base-Base interactions energy: -266.496 where: short stacking energy: -196.577 Base-Backbone interact. energy: -1.433 local terms energy: -365.158512 where: bonds (distance) C4'-P energy: -113.438 bonds (distance) P-C4' energy: -149.583 flat angles C4'-P-C4' energy: -106.950 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: 42.817 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: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -564.512209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.512209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.512209 (E_RNA) where: Base-Base interactions energy: -194.649 where: short stacking energy: -127.898 Base-Backbone interact. energy: 0.004 local terms energy: -369.867783 where: bonds (distance) C4'-P energy: -132.681 bonds (distance) P-C4' energy: -128.001 flat angles C4'-P-C4' energy: -101.409 flat angles P-C4'-P energy: -54.729 tors. eta vs tors. theta energy: 46.952 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: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2199.907207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.907207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.907207 (E_RNA) where: Base-Base interactions energy: -1396.647 where: short stacking energy: -650.705 Base-Backbone interact. energy: -0.839 local terms energy: -802.421713 where: bonds (distance) C4'-P energy: -178.608 bonds (distance) P-C4' energy: -161.734 flat angles C4'-P-C4' energy: -175.199 flat angles P-C4'-P energy: -111.220 tors. eta vs tors. theta energy: -175.661 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: 7 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -1839.754980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.754980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.754980 (E_RNA) where: Base-Base interactions energy: -1124.768 where: short stacking energy: -583.170 Base-Backbone interact. energy: -1.315 local terms energy: -713.671488 where: bonds (distance) C4'-P energy: -149.808 bonds (distance) P-C4' energy: -160.621 flat angles C4'-P-C4' energy: -151.823 flat angles P-C4'-P energy: -96.150 tors. eta vs tors. theta energy: -155.269 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: 8 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -1534.268375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.268375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.268375 (E_RNA) where: Base-Base interactions energy: -864.076 where: short stacking energy: -493.059 Base-Backbone interact. energy: -3.270 local terms energy: -666.922937 where: bonds (distance) C4'-P energy: -133.283 bonds (distance) P-C4' energy: -151.914 flat angles C4'-P-C4' energy: -169.512 flat angles P-C4'-P energy: -103.968 tors. eta vs tors. theta energy: -108.246 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: 326 Temperature: 1.092857 Total energy: -1101.742628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.742628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.742628 (E_RNA) where: Base-Base interactions energy: -546.845 where: short stacking energy: -367.276 Base-Backbone interact. energy: -1.065 local terms energy: -553.831686 where: bonds (distance) C4'-P energy: -130.287 bonds (distance) P-C4' energy: -150.290 flat angles C4'-P-C4' energy: -139.003 flat angles P-C4'-P energy: -85.300 tors. eta vs tors. theta energy: -48.951 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: 1 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -868.860951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.860951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.860951 (E_RNA) where: Base-Base interactions energy: -374.634 where: short stacking energy: -268.174 Base-Backbone interact. energy: -3.383 local terms energy: -490.843802 where: bonds (distance) C4'-P energy: -136.748 bonds (distance) P-C4' energy: -137.156 flat angles C4'-P-C4' energy: -126.750 flat angles P-C4'-P energy: -92.743 tors. eta vs tors. theta energy: 2.552 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: 5 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -768.556026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.556026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.556026 (E_RNA) where: Base-Base interactions energy: -323.594 where: short stacking energy: -210.249 Base-Backbone interact. energy: 0.213 local terms energy: -445.174621 where: bonds (distance) C4'-P energy: -123.708 bonds (distance) P-C4' energy: -152.272 flat angles C4'-P-C4' energy: -127.785 flat angles P-C4'-P energy: -59.153 tors. eta vs tors. theta energy: 17.744 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: 3 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -711.164712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.164712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.164712 (E_RNA) where: Base-Base interactions energy: -278.301 where: short stacking energy: -223.576 Base-Backbone interact. energy: 4.878 local terms energy: -437.741046 where: bonds (distance) C4'-P energy: -123.288 bonds (distance) P-C4' energy: -135.350 flat angles C4'-P-C4' energy: -105.098 flat angles P-C4'-P energy: -82.652 tors. eta vs tors. theta energy: 8.648 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: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -545.364695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.364695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.364695 (E_RNA) where: Base-Base interactions energy: -191.901 where: short stacking energy: -165.326 Base-Backbone interact. energy: 5.871 local terms energy: -359.334266 where: bonds (distance) C4'-P energy: -112.012 bonds (distance) P-C4' energy: -124.173 flat angles C4'-P-C4' energy: -86.685 flat angles P-C4'-P energy: -63.052 tors. eta vs tors. theta energy: 26.588 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: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2169.238130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.238130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.238130 (E_RNA) where: Base-Base interactions energy: -1380.689 where: short stacking energy: -640.058 Base-Backbone interact. energy: -3.424 local terms energy: -785.125471 where: bonds (distance) C4'-P energy: -154.243 bonds (distance) P-C4' energy: -168.155 flat angles C4'-P-C4' energy: -176.575 flat angles P-C4'-P energy: -118.635 tors. eta vs tors. theta energy: -167.517 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: 7 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -1819.844304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.844304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.844304 (E_RNA) where: Base-Base interactions energy: -1096.118 where: short stacking energy: -585.613 Base-Backbone interact. energy: 0.167 local terms energy: -723.892964 where: bonds (distance) C4'-P energy: -160.551 bonds (distance) P-C4' energy: -142.589 flat angles C4'-P-C4' energy: -168.798 flat angles P-C4'-P energy: -109.008 tors. eta vs tors. theta energy: -142.946 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: 8 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -1488.554320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.554320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.554320 (E_RNA) where: Base-Base interactions energy: -796.752 where: short stacking energy: -444.881 Base-Backbone interact. energy: -1.608 local terms energy: -690.194539 where: bonds (distance) C4'-P energy: -149.367 bonds (distance) P-C4' energy: -159.304 flat angles C4'-P-C4' energy: -159.539 flat angles P-C4'-P energy: -111.669 tors. eta vs tors. theta energy: -110.316 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: 327 Temperature: 1.092857 Total energy: -1102.260822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.260822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.260822 (E_RNA) where: Base-Base interactions energy: -528.413 where: short stacking energy: -348.583 Base-Backbone interact. energy: -2.717 local terms energy: -571.130921 where: bonds (distance) C4'-P energy: -138.510 bonds (distance) P-C4' energy: -154.311 flat angles C4'-P-C4' energy: -123.562 flat angles P-C4'-P energy: -97.599 tors. eta vs tors. theta energy: -57.149 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: 1 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -890.144976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.144976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.144976 (E_RNA) where: Base-Base interactions energy: -376.730 where: short stacking energy: -268.536 Base-Backbone interact. energy: -3.115 local terms energy: -510.299905 where: bonds (distance) C4'-P energy: -136.784 bonds (distance) P-C4' energy: -152.009 flat angles C4'-P-C4' energy: -126.567 flat angles P-C4'-P energy: -81.649 tors. eta vs tors. theta energy: -13.290 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: 5 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -751.111603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.111603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.111603 (E_RNA) where: Base-Base interactions energy: -316.321 where: short stacking energy: -245.038 Base-Backbone interact. energy: -1.075 local terms energy: -433.715844 where: bonds (distance) C4'-P energy: -119.043 bonds (distance) P-C4' energy: -152.719 flat angles C4'-P-C4' energy: -105.215 flat angles P-C4'-P energy: -58.071 tors. eta vs tors. theta energy: 1.331 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: 3 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -638.123926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.123926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.123926 (E_RNA) where: Base-Base interactions energy: -235.185 where: short stacking energy: -171.607 Base-Backbone interact. energy: 4.354 local terms energy: -407.292231 where: bonds (distance) C4'-P energy: -126.137 bonds (distance) P-C4' energy: -139.745 flat angles C4'-P-C4' energy: -96.536 flat angles P-C4'-P energy: -77.835 tors. eta vs tors. theta energy: 32.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -538.291881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.291881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.291881 (E_RNA) where: Base-Base interactions energy: -150.318 where: short stacking energy: -133.765 Base-Backbone interact. energy: 4.878 local terms energy: -392.851859 where: bonds (distance) C4'-P energy: -124.677 bonds (distance) P-C4' energy: -131.824 flat angles C4'-P-C4' energy: -127.004 flat angles P-C4'-P energy: -57.807 tors. eta vs tors. theta energy: 48.459 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: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2195.978768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.978768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.978768 (E_RNA) where: Base-Base interactions energy: -1390.456 where: short stacking energy: -644.202 Base-Backbone interact. energy: -1.791 local terms energy: -803.730807 where: bonds (distance) C4'-P energy: -176.732 bonds (distance) P-C4' energy: -168.259 flat angles C4'-P-C4' energy: -170.081 flat angles P-C4'-P energy: -109.267 tors. eta vs tors. theta energy: -179.391 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: 7 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -1824.187021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.187021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.187021 (E_RNA) where: Base-Base interactions energy: -1084.552 where: short stacking energy: -566.636 Base-Backbone interact. energy: -3.706 local terms energy: -735.929468 where: bonds (distance) C4'-P energy: -147.906 bonds (distance) P-C4' energy: -150.424 flat angles C4'-P-C4' energy: -183.844 flat angles P-C4'-P energy: -110.851 tors. eta vs tors. theta energy: -142.904 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: 8 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -1468.554026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.554026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.554026 (E_RNA) where: Base-Base interactions energy: -817.443 where: short stacking energy: -453.565 Base-Backbone interact. energy: -3.060 local terms energy: -648.050758 where: bonds (distance) C4'-P energy: -129.917 bonds (distance) P-C4' energy: -159.163 flat angles C4'-P-C4' energy: -164.399 flat angles P-C4'-P energy: -104.151 tors. eta vs tors. theta energy: -90.421 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: 328 Temperature: 1.092857 Total energy: -1096.526534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.526534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.526534 (E_RNA) where: Base-Base interactions energy: -561.293 where: short stacking energy: -337.149 Base-Backbone interact. energy: -2.946 local terms energy: -532.287021 where: bonds (distance) C4'-P energy: -145.367 bonds (distance) P-C4' energy: -127.767 flat angles C4'-P-C4' energy: -149.209 flat angles P-C4'-P energy: -73.866 tors. eta vs tors. theta energy: -36.078 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: 1 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -898.681494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.681494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.681494 (E_RNA) where: Base-Base interactions energy: -417.467 where: short stacking energy: -312.563 Base-Backbone interact. energy: 3.842 local terms energy: -485.056015 where: bonds (distance) C4'-P energy: -116.140 bonds (distance) P-C4' energy: -141.344 flat angles C4'-P-C4' energy: -138.887 flat angles P-C4'-P energy: -81.245 tors. eta vs tors. theta energy: -7.439 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: 5 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -760.354214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.354214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.354214 (E_RNA) where: Base-Base interactions energy: -298.462 where: short stacking energy: -241.427 Base-Backbone interact. energy: 0.513 local terms energy: -462.404878 where: bonds (distance) C4'-P energy: -134.951 bonds (distance) P-C4' energy: -145.759 flat angles C4'-P-C4' energy: -119.189 flat angles P-C4'-P energy: -77.337 tors. eta vs tors. theta energy: 14.831 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: 3 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -626.246098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.246098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.246098 (E_RNA) where: Base-Base interactions energy: -229.989 where: short stacking energy: -183.412 Base-Backbone interact. energy: 6.257 local terms energy: -402.514218 where: bonds (distance) C4'-P energy: -113.556 bonds (distance) P-C4' energy: -156.057 flat angles C4'-P-C4' energy: -101.072 flat angles P-C4'-P energy: -73.052 tors. eta vs tors. theta energy: 41.223 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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -570.643443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.643443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.643443 (E_RNA) where: Base-Base interactions energy: -164.143 where: short stacking energy: -132.264 Base-Backbone interact. energy: 4.783 local terms energy: -411.282760 where: bonds (distance) C4'-P energy: -134.067 bonds (distance) P-C4' energy: -137.479 flat angles C4'-P-C4' energy: -120.272 flat angles P-C4'-P energy: -61.064 tors. eta vs tors. theta energy: 41.600 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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2142.982051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.982051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.982051 (E_RNA) where: Base-Base interactions energy: -1404.437 where: short stacking energy: -655.719 Base-Backbone interact. energy: 0.236 local terms energy: -738.780752 where: bonds (distance) C4'-P energy: -161.002 bonds (distance) P-C4' energy: -156.370 flat angles C4'-P-C4' energy: -162.809 flat angles P-C4'-P energy: -89.955 tors. eta vs tors. theta energy: -168.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -1808.223972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.223972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.223972 (E_RNA) where: Base-Base interactions energy: -1081.750 where: short stacking energy: -566.125 Base-Backbone interact. energy: -1.065 local terms energy: -725.408266 where: bonds (distance) C4'-P energy: -145.463 bonds (distance) P-C4' energy: -163.487 flat angles C4'-P-C4' energy: -159.615 flat angles P-C4'-P energy: -104.118 tors. eta vs tors. theta energy: -152.726 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: 8 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -1476.171125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.171125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.171125 (E_RNA) where: Base-Base interactions energy: -838.921 where: short stacking energy: -478.594 Base-Backbone interact. energy: 0.389 local terms energy: -637.638923 where: bonds (distance) C4'-P energy: -153.989 bonds (distance) P-C4' energy: -143.604 flat angles C4'-P-C4' energy: -161.093 flat angles P-C4'-P energy: -96.170 tors. eta vs tors. theta energy: -82.783 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: 329 Temperature: 1.092857 Total energy: -1102.038540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.038540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.038540 (E_RNA) where: Base-Base interactions energy: -537.784 where: short stacking energy: -312.917 Base-Backbone interact. energy: -2.482 local terms energy: -561.772977 where: bonds (distance) C4'-P energy: -144.011 bonds (distance) P-C4' energy: -158.633 flat angles C4'-P-C4' energy: -137.050 flat angles P-C4'-P energy: -91.604 tors. eta vs tors. theta energy: -30.475 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: 1 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -952.937150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.937150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.937150 (E_RNA) where: Base-Base interactions energy: -414.646 where: short stacking energy: -302.793 Base-Backbone interact. energy: 1.042 local terms energy: -539.333278 where: bonds (distance) C4'-P energy: -139.588 bonds (distance) P-C4' energy: -137.372 flat angles C4'-P-C4' energy: -142.319 flat angles P-C4'-P energy: -63.962 tors. eta vs tors. theta energy: -56.092 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: 5 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -736.125910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.125910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.125910 (E_RNA) where: Base-Base interactions energy: -249.706 where: short stacking energy: -188.534 Base-Backbone interact. energy: -2.503 local terms energy: -483.917148 where: bonds (distance) C4'-P energy: -141.435 bonds (distance) P-C4' energy: -164.713 flat angles C4'-P-C4' energy: -121.661 flat angles P-C4'-P energy: -79.675 tors. eta vs tors. theta energy: 23.566 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: 3 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -628.443355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.443355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.443355 (E_RNA) where: Base-Base interactions energy: -234.232 where: short stacking energy: -176.299 Base-Backbone interact. energy: 6.738 local terms energy: -400.949611 where: bonds (distance) C4'-P energy: -148.848 bonds (distance) P-C4' energy: -130.258 flat angles C4'-P-C4' energy: -119.141 flat angles P-C4'-P energy: -69.728 tors. eta vs tors. theta energy: 67.025 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: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -532.806905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.806905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.806905 (E_RNA) where: Base-Base interactions energy: -184.585 where: short stacking energy: -147.086 Base-Backbone interact. energy: 7.252 local terms energy: -355.473625 where: bonds (distance) C4'-P energy: -122.542 bonds (distance) P-C4' energy: -122.341 flat angles C4'-P-C4' energy: -97.978 flat angles P-C4'-P energy: -64.935 tors. eta vs tors. theta energy: 52.322 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: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2136.562626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.562626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.562626 (E_RNA) where: Base-Base interactions energy: -1385.051 where: short stacking energy: -633.402 Base-Backbone interact. energy: -4.461 local terms energy: -747.051170 where: bonds (distance) C4'-P energy: -166.432 bonds (distance) P-C4' energy: -166.827 flat angles C4'-P-C4' energy: -159.580 flat angles P-C4'-P energy: -89.579 tors. eta vs tors. theta energy: -164.634 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: 7 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -1831.427024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.427024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.427024 (E_RNA) where: Base-Base interactions energy: -1099.352 where: short stacking energy: -589.458 Base-Backbone interact. energy: -0.893 local terms energy: -731.182620 where: bonds (distance) C4'-P energy: -137.415 bonds (distance) P-C4' energy: -167.855 flat angles C4'-P-C4' energy: -168.395 flat angles P-C4'-P energy: -106.231 tors. eta vs tors. theta energy: -151.288 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: 8 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -1512.239385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.239385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.239385 (E_RNA) where: Base-Base interactions energy: -842.513 where: short stacking energy: -468.804 Base-Backbone interact. energy: -3.055 local terms energy: -666.670796 where: bonds (distance) C4'-P energy: -155.266 bonds (distance) P-C4' energy: -161.574 flat angles C4'-P-C4' energy: -137.071 flat angles P-C4'-P energy: -102.199 tors. eta vs tors. theta energy: -110.561 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: 330 Temperature: 1.092857 Total energy: -1197.485197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.485197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.485197 (E_RNA) where: Base-Base interactions energy: -604.226 where: short stacking energy: -381.235 Base-Backbone interact. energy: 1.122 local terms energy: -594.381413 where: bonds (distance) C4'-P energy: -144.096 bonds (distance) P-C4' energy: -149.626 flat angles C4'-P-C4' energy: -132.768 flat angles P-C4'-P energy: -95.108 tors. eta vs tors. theta energy: -72.783 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: 1 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -964.012460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.012460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.012460 (E_RNA) where: Base-Base interactions energy: -441.332 where: short stacking energy: -310.289 Base-Backbone interact. energy: 1.950 local terms energy: -524.630538 where: bonds (distance) C4'-P energy: -135.512 bonds (distance) P-C4' energy: -153.984 flat angles C4'-P-C4' energy: -128.013 flat angles P-C4'-P energy: -88.000 tors. eta vs tors. theta energy: -19.121 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: 5 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -754.755087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.755087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.755087 (E_RNA) where: Base-Base interactions energy: -300.868 where: short stacking energy: -224.860 Base-Backbone interact. energy: -0.186 local terms energy: -453.701476 where: bonds (distance) C4'-P energy: -142.482 bonds (distance) P-C4' energy: -144.108 flat angles C4'-P-C4' energy: -110.637 flat angles P-C4'-P energy: -74.092 tors. eta vs tors. theta energy: 17.618 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: 3 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -699.174906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.174906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.174906 (E_RNA) where: Base-Base interactions energy: -245.588 where: short stacking energy: -183.444 Base-Backbone interact. energy: -3.642 local terms energy: -449.945004 where: bonds (distance) C4'-P energy: -122.046 bonds (distance) P-C4' energy: -159.738 flat angles C4'-P-C4' energy: -114.141 flat angles P-C4'-P energy: -78.614 tors. eta vs tors. theta energy: 24.594 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: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -518.106926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.106926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.106926 (E_RNA) where: Base-Base interactions energy: -172.256 where: short stacking energy: -160.450 Base-Backbone interact. energy: 0.193 local terms energy: -346.043812 where: bonds (distance) C4'-P energy: -115.886 bonds (distance) P-C4' energy: -128.555 flat angles C4'-P-C4' energy: -106.725 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: 39.593 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: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2184.139538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.139538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.139538 (E_RNA) where: Base-Base interactions energy: -1417.547 where: short stacking energy: -636.508 Base-Backbone interact. energy: -3.586 local terms energy: -763.006246 where: bonds (distance) C4'-P energy: -160.859 bonds (distance) P-C4' energy: -161.904 flat angles C4'-P-C4' energy: -167.260 flat angles P-C4'-P energy: -103.561 tors. eta vs tors. theta energy: -169.422 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: 7 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -1805.266078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.266078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.266078 (E_RNA) where: Base-Base interactions energy: -1068.338 where: short stacking energy: -544.474 Base-Backbone interact. energy: -0.901 local terms energy: -736.027234 where: bonds (distance) C4'-P energy: -149.686 bonds (distance) P-C4' energy: -176.072 flat angles C4'-P-C4' energy: -171.201 flat angles P-C4'-P energy: -104.257 tors. eta vs tors. theta energy: -134.812 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: 8 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -1521.692713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.692713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.692713 (E_RNA) where: Base-Base interactions energy: -861.700 where: short stacking energy: -492.463 Base-Backbone interact. energy: 3.570 local terms energy: -663.562784 where: bonds (distance) C4'-P energy: -143.609 bonds (distance) P-C4' energy: -160.921 flat angles C4'-P-C4' energy: -163.083 flat angles P-C4'-P energy: -93.782 tors. eta vs tors. theta energy: -102.167 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: 331 Temperature: 1.092857 Total energy: -1182.099442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.099442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.099442 (E_RNA) where: Base-Base interactions energy: -632.200 where: short stacking energy: -390.140 Base-Backbone interact. energy: -1.305 local terms energy: -548.594369 where: bonds (distance) C4'-P energy: -119.341 bonds (distance) P-C4' energy: -151.954 flat angles C4'-P-C4' energy: -133.318 flat angles P-C4'-P energy: -72.285 tors. eta vs tors. theta energy: -71.697 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: 1 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -961.352375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.352375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.352375 (E_RNA) where: Base-Base interactions energy: -437.163 where: short stacking energy: -304.062 Base-Backbone interact. energy: 4.716 local terms energy: -528.906026 where: bonds (distance) C4'-P energy: -123.184 bonds (distance) P-C4' energy: -154.473 flat angles C4'-P-C4' energy: -143.396 flat angles P-C4'-P energy: -71.984 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -776.815976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.815976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.815976 (E_RNA) where: Base-Base interactions energy: -330.880 where: short stacking energy: -239.796 Base-Backbone interact. energy: -1.778 local terms energy: -444.157637 where: bonds (distance) C4'-P energy: -134.033 bonds (distance) P-C4' energy: -145.686 flat angles C4'-P-C4' energy: -107.753 flat angles P-C4'-P energy: -59.353 tors. eta vs tors. theta energy: 2.668 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: 3 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -722.039246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.039246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.039246 (E_RNA) where: Base-Base interactions energy: -294.465 where: short stacking energy: -204.230 Base-Backbone interact. energy: -3.313 local terms energy: -424.261389 where: bonds (distance) C4'-P energy: -127.300 bonds (distance) P-C4' energy: -120.820 flat angles C4'-P-C4' energy: -116.968 flat angles P-C4'-P energy: -72.690 tors. eta vs tors. theta energy: 13.517 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: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -529.482229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.482229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.482229 (E_RNA) where: Base-Base interactions energy: -172.983 where: short stacking energy: -146.358 Base-Backbone interact. energy: 8.076 local terms energy: -364.575522 where: bonds (distance) C4'-P energy: -118.318 bonds (distance) P-C4' energy: -114.202 flat angles C4'-P-C4' energy: -114.424 flat angles P-C4'-P energy: -59.974 tors. eta vs tors. theta energy: 42.342 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: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2203.164223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.164223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.164223 (E_RNA) where: Base-Base interactions energy: -1446.391 where: short stacking energy: -653.605 Base-Backbone interact. energy: -3.077 local terms energy: -753.696943 where: bonds (distance) C4'-P energy: -155.379 bonds (distance) P-C4' energy: -155.026 flat angles C4'-P-C4' energy: -166.993 flat angles P-C4'-P energy: -98.339 tors. eta vs tors. theta energy: -177.960 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: 7 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -1854.569564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.569564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.569564 (E_RNA) where: Base-Base interactions energy: -1139.138 where: short stacking energy: -596.022 Base-Backbone interact. energy: 0.563 local terms energy: -715.994234 where: bonds (distance) C4'-P energy: -151.759 bonds (distance) P-C4' energy: -149.106 flat angles C4'-P-C4' energy: -167.637 flat angles P-C4'-P energy: -94.532 tors. eta vs tors. theta energy: -152.960 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: 8 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -1462.143800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.143800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.143800 (E_RNA) where: Base-Base interactions energy: -829.761 where: short stacking energy: -466.236 Base-Backbone interact. energy: -2.565 local terms energy: -629.817526 where: bonds (distance) C4'-P energy: -142.613 bonds (distance) P-C4' energy: -157.633 flat angles C4'-P-C4' energy: -151.757 flat angles P-C4'-P energy: -82.227 tors. eta vs tors. theta energy: -95.588 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: 332 Temperature: 1.092857 Total energy: -1072.050093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.050093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.050093 (E_RNA) where: Base-Base interactions energy: -495.279 where: short stacking energy: -320.679 Base-Backbone interact. energy: -1.223 local terms energy: -575.548334 where: bonds (distance) C4'-P energy: -146.127 bonds (distance) P-C4' energy: -143.001 flat angles C4'-P-C4' energy: -140.489 flat angles P-C4'-P energy: -85.620 tors. eta vs tors. theta energy: -60.311 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: 1 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -920.706935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.706935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.706935 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -272.264 Base-Backbone interact. energy: -0.316 local terms energy: -512.509059 where: bonds (distance) C4'-P energy: -140.603 bonds (distance) P-C4' energy: -125.613 flat angles C4'-P-C4' energy: -142.267 flat angles P-C4'-P energy: -84.730 tors. eta vs tors. theta energy: -19.296 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: 5 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -778.104907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.104907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.104907 (E_RNA) where: Base-Base interactions energy: -313.338 where: short stacking energy: -222.939 Base-Backbone interact. energy: -1.849 local terms energy: -462.917623 where: bonds (distance) C4'-P energy: -133.661 bonds (distance) P-C4' energy: -141.491 flat angles C4'-P-C4' energy: -139.312 flat angles P-C4'-P energy: -61.923 tors. eta vs tors. theta energy: 13.468 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: 3 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -743.337457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.337457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.337457 (E_RNA) where: Base-Base interactions energy: -313.419 where: short stacking energy: -217.222 Base-Backbone interact. energy: 2.262 local terms energy: -432.180730 where: bonds (distance) C4'-P energy: -138.749 bonds (distance) P-C4' energy: -133.548 flat angles C4'-P-C4' energy: -114.705 flat angles P-C4'-P energy: -60.239 tors. eta vs tors. theta energy: 15.061 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: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -572.350357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.350357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.350357 (E_RNA) where: Base-Base interactions energy: -180.732 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.455 local terms energy: -391.163315 where: bonds (distance) C4'-P energy: -141.255 bonds (distance) P-C4' energy: -145.018 flat angles C4'-P-C4' energy: -91.706 flat angles P-C4'-P energy: -55.859 tors. eta vs tors. theta energy: 42.675 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: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2189.532639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.532639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.532639 (E_RNA) where: Base-Base interactions energy: -1430.949 where: short stacking energy: -649.383 Base-Backbone interact. energy: -2.462 local terms energy: -756.121495 where: bonds (distance) C4'-P energy: -152.391 bonds (distance) P-C4' energy: -160.210 flat angles C4'-P-C4' energy: -177.597 flat angles P-C4'-P energy: -96.982 tors. eta vs tors. theta energy: -168.941 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: 7 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -1840.750134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.750134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.750134 (E_RNA) where: Base-Base interactions energy: -1115.349 where: short stacking energy: -603.251 Base-Backbone interact. energy: -2.424 local terms energy: -722.976422 where: bonds (distance) C4'-P energy: -147.805 bonds (distance) P-C4' energy: -143.795 flat angles C4'-P-C4' energy: -163.527 flat angles P-C4'-P energy: -104.542 tors. eta vs tors. theta energy: -163.308 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: 8 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -1479.614251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.614251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.614251 (E_RNA) where: Base-Base interactions energy: -826.224 where: short stacking energy: -469.803 Base-Backbone interact. energy: -1.479 local terms energy: -651.910682 where: bonds (distance) C4'-P energy: -139.310 bonds (distance) P-C4' energy: -148.692 flat angles C4'-P-C4' energy: -164.740 flat angles P-C4'-P energy: -94.353 tors. eta vs tors. theta energy: -104.815 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: 333 Temperature: 1.092857 Total energy: -1064.090317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.090317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.090317 (E_RNA) where: Base-Base interactions energy: -489.639 where: short stacking energy: -302.803 Base-Backbone interact. energy: -2.544 local terms energy: -571.906879 where: bonds (distance) C4'-P energy: -143.805 bonds (distance) P-C4' energy: -157.931 flat angles C4'-P-C4' energy: -142.763 flat angles P-C4'-P energy: -94.986 tors. eta vs tors. theta energy: -32.423 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: 1 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -955.417248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.417248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.417248 (E_RNA) where: Base-Base interactions energy: -439.672 where: short stacking energy: -305.613 Base-Backbone interact. energy: 1.225 local terms energy: -516.970242 where: bonds (distance) C4'-P energy: -114.406 bonds (distance) P-C4' energy: -140.698 flat angles C4'-P-C4' energy: -152.351 flat angles P-C4'-P energy: -96.423 tors. eta vs tors. theta energy: -13.092 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: 5 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -747.656266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.656266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.656266 (E_RNA) where: Base-Base interactions energy: -252.581 where: short stacking energy: -179.789 Base-Backbone interact. energy: -1.690 local terms energy: -493.385248 where: bonds (distance) C4'-P energy: -151.687 bonds (distance) P-C4' energy: -155.514 flat angles C4'-P-C4' energy: -132.311 flat angles P-C4'-P energy: -76.589 tors. eta vs tors. theta energy: 22.715 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: 3 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -697.481789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.481789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.481789 (E_RNA) where: Base-Base interactions energy: -290.615 where: short stacking energy: -206.784 Base-Backbone interact. energy: -0.995 local terms energy: -405.871885 where: bonds (distance) C4'-P energy: -110.627 bonds (distance) P-C4' energy: -139.324 flat angles C4'-P-C4' energy: -103.703 flat angles P-C4'-P energy: -63.623 tors. eta vs tors. theta energy: 11.405 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: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -579.840645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.840645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.840645 (E_RNA) where: Base-Base interactions energy: -200.821 where: short stacking energy: -177.336 Base-Backbone interact. energy: 10.514 local terms energy: -389.534295 where: bonds (distance) C4'-P energy: -135.089 bonds (distance) P-C4' energy: -123.359 flat angles C4'-P-C4' energy: -94.481 flat angles P-C4'-P energy: -72.627 tors. eta vs tors. theta energy: 36.023 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: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2156.752742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.752742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.752742 (E_RNA) where: Base-Base interactions energy: -1373.476 where: short stacking energy: -619.688 Base-Backbone interact. energy: -4.702 local terms energy: -778.574957 where: bonds (distance) C4'-P energy: -156.863 bonds (distance) P-C4' energy: -172.023 flat angles C4'-P-C4' energy: -173.605 flat angles P-C4'-P energy: -109.759 tors. eta vs tors. theta energy: -166.325 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: 7 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -1757.730164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.730164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.730164 (E_RNA) where: Base-Base interactions energy: -1086.370 where: short stacking energy: -552.586 Base-Backbone interact. energy: -3.659 local terms energy: -667.701375 where: bonds (distance) C4'-P energy: -145.139 bonds (distance) P-C4' energy: -148.993 flat angles C4'-P-C4' energy: -149.918 flat angles P-C4'-P energy: -97.491 tors. eta vs tors. theta energy: -126.161 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: 8 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -1477.942877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.942877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.942877 (E_RNA) where: Base-Base interactions energy: -836.519 where: short stacking energy: -451.690 Base-Backbone interact. energy: -0.200 local terms energy: -641.223156 where: bonds (distance) C4'-P energy: -148.270 bonds (distance) P-C4' energy: -160.577 flat angles C4'-P-C4' energy: -154.435 flat angles P-C4'-P energy: -80.061 tors. eta vs tors. theta energy: -97.880 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: 334 Temperature: 1.092857 Total energy: -1101.476523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.476523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.476523 (E_RNA) where: Base-Base interactions energy: -539.866 where: short stacking energy: -361.123 Base-Backbone interact. energy: 4.041 local terms energy: -565.652214 where: bonds (distance) C4'-P energy: -145.737 bonds (distance) P-C4' energy: -150.817 flat angles C4'-P-C4' energy: -142.512 flat angles P-C4'-P energy: -82.528 tors. eta vs tors. theta energy: -44.058 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: 1 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -965.049794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.049794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.049794 (E_RNA) where: Base-Base interactions energy: -454.190 where: short stacking energy: -302.810 Base-Backbone interact. energy: -2.189 local terms energy: -508.671173 where: bonds (distance) C4'-P energy: -133.104 bonds (distance) P-C4' energy: -135.731 flat angles C4'-P-C4' energy: -120.276 flat angles P-C4'-P energy: -92.985 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -739.407460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.407460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.407460 (E_RNA) where: Base-Base interactions energy: -292.074 where: short stacking energy: -219.200 Base-Backbone interact. energy: -2.552 local terms energy: -444.781468 where: bonds (distance) C4'-P energy: -128.802 bonds (distance) P-C4' energy: -139.153 flat angles C4'-P-C4' energy: -117.685 flat angles P-C4'-P energy: -63.713 tors. eta vs tors. theta energy: 4.571 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: 3 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -726.599877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.599877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.599877 (E_RNA) where: Base-Base interactions energy: -315.276 where: short stacking energy: -195.615 Base-Backbone interact. energy: -3.816 local terms energy: -407.507811 where: bonds (distance) C4'-P energy: -132.249 bonds (distance) P-C4' energy: -128.434 flat angles C4'-P-C4' energy: -105.899 flat angles P-C4'-P energy: -63.557 tors. eta vs tors. theta energy: 22.631 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: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -597.346565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.346565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.346565 (E_RNA) where: Base-Base interactions energy: -222.762 where: short stacking energy: -177.437 Base-Backbone interact. energy: 0.390 local terms energy: -374.975240 where: bonds (distance) C4'-P energy: -122.836 bonds (distance) P-C4' energy: -113.779 flat angles C4'-P-C4' energy: -99.372 flat angles P-C4'-P energy: -69.919 tors. eta vs tors. theta energy: 30.932 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: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2198.152522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.152522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.152522 (E_RNA) where: Base-Base interactions energy: -1459.122 where: short stacking energy: -649.983 Base-Backbone interact. energy: -2.720 local terms energy: -736.310518 where: bonds (distance) C4'-P energy: -154.679 bonds (distance) P-C4' energy: -154.713 flat angles C4'-P-C4' energy: -168.157 flat angles P-C4'-P energy: -100.636 tors. eta vs tors. theta energy: -158.126 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: 7 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -1845.708001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.708001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.708001 (E_RNA) where: Base-Base interactions energy: -1125.300 where: short stacking energy: -562.067 Base-Backbone interact. energy: -2.870 local terms energy: -717.538179 where: bonds (distance) C4'-P energy: -114.767 bonds (distance) P-C4' energy: -175.292 flat angles C4'-P-C4' energy: -175.285 flat angles P-C4'-P energy: -108.723 tors. eta vs tors. theta energy: -143.471 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: 8 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -1487.590268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.590268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.590268 (E_RNA) where: Base-Base interactions energy: -827.206 where: short stacking energy: -471.225 Base-Backbone interact. energy: -1.403 local terms energy: -658.981741 where: bonds (distance) C4'-P energy: -146.338 bonds (distance) P-C4' energy: -158.539 flat angles C4'-P-C4' energy: -156.132 flat angles P-C4'-P energy: -99.670 tors. eta vs tors. theta energy: -98.303 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: 335 Temperature: 1.092857 Total energy: -1027.824025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.824025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.824025 (E_RNA) where: Base-Base interactions energy: -452.253 where: short stacking energy: -269.992 Base-Backbone interact. energy: -0.861 local terms energy: -574.710162 where: bonds (distance) C4'-P energy: -143.211 bonds (distance) P-C4' energy: -164.379 flat angles C4'-P-C4' energy: -162.637 flat angles P-C4'-P energy: -72.780 tors. eta vs tors. theta energy: -31.703 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: 1 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -973.130250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.130250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.130250 (E_RNA) where: Base-Base interactions energy: -471.287 where: short stacking energy: -303.333 Base-Backbone interact. energy: 1.762 local terms energy: -503.604685 where: bonds (distance) C4'-P energy: -134.597 bonds (distance) P-C4' energy: -136.882 flat angles C4'-P-C4' energy: -144.604 flat angles P-C4'-P energy: -65.619 tors. eta vs tors. theta energy: -21.904 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: 3 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -845.776461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.776461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.776461 (E_RNA) where: Base-Base interactions energy: -366.097 where: short stacking energy: -234.076 Base-Backbone interact. energy: -0.349 local terms energy: -479.330302 where: bonds (distance) C4'-P energy: -149.512 bonds (distance) P-C4' energy: -128.727 flat angles C4'-P-C4' energy: -124.087 flat angles P-C4'-P energy: -72.782 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -719.532290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.532290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.532290 (E_RNA) where: Base-Base interactions energy: -308.219 where: short stacking energy: -210.827 Base-Backbone interact. energy: 7.513 local terms energy: -418.826410 where: bonds (distance) C4'-P energy: -122.183 bonds (distance) P-C4' energy: -117.601 flat angles C4'-P-C4' energy: -100.429 flat angles P-C4'-P energy: -78.426 tors. eta vs tors. theta energy: -0.187 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: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -525.631409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.631409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.631409 (E_RNA) where: Base-Base interactions energy: -170.333 where: short stacking energy: -145.618 Base-Backbone interact. energy: 1.030 local terms energy: -356.328281 where: bonds (distance) C4'-P energy: -117.422 bonds (distance) P-C4' energy: -136.732 flat angles C4'-P-C4' energy: -92.738 flat angles P-C4'-P energy: -61.709 tors. eta vs tors. theta energy: 52.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2191.860016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.860016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.860016 (E_RNA) where: Base-Base interactions energy: -1424.110 where: short stacking energy: -647.229 Base-Backbone interact. energy: -5.847 local terms energy: -761.902935 where: bonds (distance) C4'-P energy: -166.158 bonds (distance) P-C4' energy: -156.962 flat angles C4'-P-C4' energy: -157.340 flat angles P-C4'-P energy: -120.220 tors. eta vs tors. theta energy: -161.223 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: 7 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -1905.711296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.711296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.711296 (E_RNA) where: Base-Base interactions energy: -1142.662 where: short stacking energy: -591.232 Base-Backbone interact. energy: -1.759 local terms energy: -761.290784 where: bonds (distance) C4'-P energy: -151.491 bonds (distance) P-C4' energy: -156.889 flat angles C4'-P-C4' energy: -173.921 flat angles P-C4'-P energy: -123.714 tors. eta vs tors. theta energy: -155.276 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: 8 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -1465.568290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.568290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.568290 (E_RNA) where: Base-Base interactions energy: -825.311 where: short stacking energy: -449.597 Base-Backbone interact. energy: -1.537 local terms energy: -638.721040 where: bonds (distance) C4'-P energy: -137.365 bonds (distance) P-C4' energy: -153.381 flat angles C4'-P-C4' energy: -170.126 flat angles P-C4'-P energy: -80.794 tors. eta vs tors. theta energy: -97.055 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: 336 Temperature: 1.092857 Total energy: -1024.256444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.256444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.256444 (E_RNA) where: Base-Base interactions energy: -482.947 where: short stacking energy: -298.483 Base-Backbone interact. energy: -0.115 local terms energy: -541.194242 where: bonds (distance) C4'-P energy: -158.215 bonds (distance) P-C4' energy: -149.752 flat angles C4'-P-C4' energy: -123.646 flat angles P-C4'-P energy: -76.161 tors. eta vs tors. theta energy: -33.421 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: 1 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -967.564091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.564091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.564091 (E_RNA) where: Base-Base interactions energy: -441.531 where: short stacking energy: -287.674 Base-Backbone interact. energy: -0.738 local terms energy: -525.295145 where: bonds (distance) C4'-P energy: -138.220 bonds (distance) P-C4' energy: -138.112 flat angles C4'-P-C4' energy: -144.973 flat angles P-C4'-P energy: -93.978 tors. eta vs tors. theta energy: -10.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -811.188749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.188749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.188749 (E_RNA) where: Base-Base interactions energy: -352.653 where: short stacking energy: -233.210 Base-Backbone interact. energy: 1.934 local terms energy: -460.469452 where: bonds (distance) C4'-P energy: -122.858 bonds (distance) P-C4' energy: -141.005 flat angles C4'-P-C4' energy: -130.895 flat angles P-C4'-P energy: -76.408 tors. eta vs tors. theta energy: 10.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -676.026068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.026068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.026068 (E_RNA) where: Base-Base interactions energy: -255.797 where: short stacking energy: -199.136 Base-Backbone interact. energy: 1.075 local terms energy: -421.304100 where: bonds (distance) C4'-P energy: -127.170 bonds (distance) P-C4' energy: -129.046 flat angles C4'-P-C4' energy: -121.977 flat angles P-C4'-P energy: -58.191 tors. eta vs tors. theta energy: 15.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -497.528779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.528779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.528779 (E_RNA) where: Base-Base interactions energy: -156.190 where: short stacking energy: -126.064 Base-Backbone interact. energy: 0.137 local terms energy: -341.475979 where: bonds (distance) C4'-P energy: -132.791 bonds (distance) P-C4' energy: -131.971 flat angles C4'-P-C4' energy: -89.548 flat angles P-C4'-P energy: -55.233 tors. eta vs tors. theta energy: 68.067 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: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2172.846251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.846251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.846251 (E_RNA) where: Base-Base interactions energy: -1411.438 where: short stacking energy: -638.343 Base-Backbone interact. energy: -3.044 local terms energy: -758.364701 where: bonds (distance) C4'-P energy: -138.066 bonds (distance) P-C4' energy: -160.093 flat angles C4'-P-C4' energy: -180.261 flat angles P-C4'-P energy: -120.937 tors. eta vs tors. theta energy: -159.009 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: 7 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -1861.234838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.234838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.234838 (E_RNA) where: Base-Base interactions energy: -1108.670 where: short stacking energy: -545.453 Base-Backbone interact. energy: -5.413 local terms energy: -747.151952 where: bonds (distance) C4'-P energy: -173.068 bonds (distance) P-C4' energy: -148.021 flat angles C4'-P-C4' energy: -166.603 flat angles P-C4'-P energy: -108.430 tors. eta vs tors. theta energy: -151.030 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: 8 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -1511.729166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.729166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.729166 (E_RNA) where: Base-Base interactions energy: -877.892 where: short stacking energy: -491.539 Base-Backbone interact. energy: -0.087 local terms energy: -633.750428 where: bonds (distance) C4'-P energy: -141.009 bonds (distance) P-C4' energy: -138.120 flat angles C4'-P-C4' energy: -148.220 flat angles P-C4'-P energy: -102.133 tors. eta vs tors. theta energy: -104.268 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: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -1106.633646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.633646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.633646 (E_RNA) where: Base-Base interactions energy: -533.819 where: short stacking energy: -328.637 Base-Backbone interact. energy: -4.312 local terms energy: -568.502115 where: bonds (distance) C4'-P energy: -158.406 bonds (distance) P-C4' energy: -133.418 flat angles C4'-P-C4' energy: -141.371 flat angles P-C4'-P energy: -92.758 tors. eta vs tors. theta energy: -42.550 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: 1 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -938.691445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.691445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.691445 (E_RNA) where: Base-Base interactions energy: -453.111 where: short stacking energy: -283.023 Base-Backbone interact. energy: 0.284 local terms energy: -485.864525 where: bonds (distance) C4'-P energy: -138.024 bonds (distance) P-C4' energy: -146.301 flat angles C4'-P-C4' energy: -99.691 flat angles P-C4'-P energy: -67.807 tors. eta vs tors. theta energy: -34.042 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: 5 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -775.935771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.935771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.935771 (E_RNA) where: Base-Base interactions energy: -298.333 where: short stacking energy: -234.890 Base-Backbone interact. energy: 3.754 local terms energy: -481.357246 where: bonds (distance) C4'-P energy: -132.151 bonds (distance) P-C4' energy: -133.502 flat angles C4'-P-C4' energy: -131.987 flat angles P-C4'-P energy: -82.858 tors. eta vs tors. theta energy: -0.859 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: 3 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -723.023825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.023825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.023825 (E_RNA) where: Base-Base interactions energy: -289.588 where: short stacking energy: -220.666 Base-Backbone interact. energy: 0.061 local terms energy: -433.496892 where: bonds (distance) C4'-P energy: -138.362 bonds (distance) P-C4' energy: -136.388 flat angles C4'-P-C4' energy: -109.212 flat angles P-C4'-P energy: -80.410 tors. eta vs tors. theta energy: 30.875 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: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -520.866513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.866513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.866513 (E_RNA) where: Base-Base interactions energy: -166.116 where: short stacking energy: -125.979 Base-Backbone interact. energy: 2.581 local terms energy: -357.331454 where: bonds (distance) C4'-P energy: -127.749 bonds (distance) P-C4' energy: -137.215 flat angles C4'-P-C4' energy: -74.989 flat angles P-C4'-P energy: -61.505 tors. eta vs tors. theta energy: 44.128 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: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2170.786370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.786370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.786370 (E_RNA) where: Base-Base interactions energy: -1437.766 where: short stacking energy: -635.771 Base-Backbone interact. energy: -2.026 local terms energy: -730.994310 where: bonds (distance) C4'-P energy: -160.717 bonds (distance) P-C4' energy: -154.770 flat angles C4'-P-C4' energy: -162.049 flat angles P-C4'-P energy: -107.875 tors. eta vs tors. theta energy: -145.583 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: 7 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -1860.641966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.641966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.641966 (E_RNA) where: Base-Base interactions energy: -1184.392 where: short stacking energy: -597.702 Base-Backbone interact. energy: -5.367 local terms energy: -670.883889 where: bonds (distance) C4'-P energy: -148.686 bonds (distance) P-C4' energy: -136.668 flat angles C4'-P-C4' energy: -160.758 flat angles P-C4'-P energy: -91.244 tors. eta vs tors. theta energy: -133.528 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: 8 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -1534.750222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.750222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.750222 (E_RNA) where: Base-Base interactions energy: -858.983 where: short stacking energy: -484.695 Base-Backbone interact. energy: -2.943 local terms energy: -672.823685 where: bonds (distance) C4'-P energy: -154.342 bonds (distance) P-C4' energy: -159.469 flat angles C4'-P-C4' energy: -155.221 flat angles P-C4'-P energy: -102.080 tors. eta vs tors. theta energy: -101.712 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: 338 Temperature: 1.092857 Total energy: -1120.705050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.705050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.705050 (E_RNA) where: Base-Base interactions energy: -550.611 where: short stacking energy: -307.323 Base-Backbone interact. energy: -1.798 local terms energy: -568.295362 where: bonds (distance) C4'-P energy: -121.711 bonds (distance) P-C4' energy: -159.498 flat angles C4'-P-C4' energy: -156.112 flat angles P-C4'-P energy: -92.356 tors. eta vs tors. theta energy: -38.618 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: 1 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -1001.823545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.823545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.823545 (E_RNA) where: Base-Base interactions energy: -472.674 where: short stacking energy: -307.076 Base-Backbone interact. energy: 3.376 local terms energy: -532.526317 where: bonds (distance) C4'-P energy: -130.247 bonds (distance) P-C4' energy: -148.530 flat angles C4'-P-C4' energy: -142.744 flat angles P-C4'-P energy: -64.730 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -807.876206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.876206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.876206 (E_RNA) where: Base-Base interactions energy: -339.645 where: short stacking energy: -248.508 Base-Backbone interact. energy: 1.155 local terms energy: -469.386212 where: bonds (distance) C4'-P energy: -138.737 bonds (distance) P-C4' energy: -140.283 flat angles C4'-P-C4' energy: -107.634 flat angles P-C4'-P energy: -79.563 tors. eta vs tors. theta energy: -3.170 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: 3 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -722.692769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.692769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.692769 (E_RNA) where: Base-Base interactions energy: -320.219 where: short stacking energy: -225.026 Base-Backbone interact. energy: 2.573 local terms energy: -405.046567 where: bonds (distance) C4'-P energy: -133.678 bonds (distance) P-C4' energy: -126.438 flat angles C4'-P-C4' energy: -108.031 flat angles P-C4'-P energy: -56.054 tors. eta vs tors. theta energy: 19.155 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: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -570.117762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.117762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.117762 (E_RNA) where: Base-Base interactions energy: -189.048 where: short stacking energy: -159.296 Base-Backbone interact. energy: -1.700 local terms energy: -379.369562 where: bonds (distance) C4'-P energy: -127.986 bonds (distance) P-C4' energy: -139.145 flat angles C4'-P-C4' energy: -101.390 flat angles P-C4'-P energy: -48.665 tors. eta vs tors. theta energy: 37.817 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: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2157.598868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.598868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.598868 (E_RNA) where: Base-Base interactions energy: -1395.233 where: short stacking energy: -603.290 Base-Backbone interact. energy: -4.141 local terms energy: -758.225069 where: bonds (distance) C4'-P energy: -162.259 bonds (distance) P-C4' energy: -155.488 flat angles C4'-P-C4' energy: -165.226 flat angles P-C4'-P energy: -112.206 tors. eta vs tors. theta energy: -163.047 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: 7 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -1893.634297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.634297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.634297 (E_RNA) where: Base-Base interactions energy: -1175.295 where: short stacking energy: -563.917 Base-Backbone interact. energy: -4.032 local terms energy: -714.307154 where: bonds (distance) C4'-P energy: -150.604 bonds (distance) P-C4' energy: -147.234 flat angles C4'-P-C4' energy: -159.157 flat angles P-C4'-P energy: -109.212 tors. eta vs tors. theta energy: -148.100 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: 8 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -1461.243892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.243892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.243892 (E_RNA) where: Base-Base interactions energy: -817.350 where: short stacking energy: -460.857 Base-Backbone interact. energy: -0.692 local terms energy: -643.202140 where: bonds (distance) C4'-P energy: -141.178 bonds (distance) P-C4' energy: -159.279 flat angles C4'-P-C4' energy: -149.481 flat angles P-C4'-P energy: -100.465 tors. eta vs tors. theta energy: -92.799 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: 339 Temperature: 1.092857 Total energy: -1148.951710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.951710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.951710 (E_RNA) where: Base-Base interactions energy: -578.175 where: short stacking energy: -355.826 Base-Backbone interact. energy: -1.768 local terms energy: -569.009265 where: bonds (distance) C4'-P energy: -148.982 bonds (distance) P-C4' energy: -130.827 flat angles C4'-P-C4' energy: -144.210 flat angles P-C4'-P energy: -80.159 tors. eta vs tors. theta energy: -64.831 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: 1 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -1046.377448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.377448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.377448 (E_RNA) where: Base-Base interactions energy: -521.054 where: short stacking energy: -339.731 Base-Backbone interact. energy: -1.445 local terms energy: -523.878555 where: bonds (distance) C4'-P energy: -144.796 bonds (distance) P-C4' energy: -138.496 flat angles C4'-P-C4' energy: -130.492 flat angles P-C4'-P energy: -75.271 tors. eta vs tors. theta energy: -34.823 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: 5 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -812.251489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.251489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.251489 (E_RNA) where: Base-Base interactions energy: -347.897 where: short stacking energy: -244.254 Base-Backbone interact. energy: -1.094 local terms energy: -463.261175 where: bonds (distance) C4'-P energy: -139.589 bonds (distance) P-C4' energy: -124.387 flat angles C4'-P-C4' energy: -128.406 flat angles P-C4'-P energy: -70.689 tors. eta vs tors. theta energy: -0.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -767.377010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.377010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.377010 (E_RNA) where: Base-Base interactions energy: -343.668 where: short stacking energy: -231.895 Base-Backbone interact. energy: 0.764 local terms energy: -424.472220 where: bonds (distance) C4'-P energy: -124.946 bonds (distance) P-C4' energy: -120.774 flat angles C4'-P-C4' energy: -116.770 flat angles P-C4'-P energy: -61.899 tors. eta vs tors. theta energy: -0.084 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: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -543.142262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.142262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.142262 (E_RNA) where: Base-Base interactions energy: -175.688 where: short stacking energy: -142.230 Base-Backbone interact. energy: 5.132 local terms energy: -372.585312 where: bonds (distance) C4'-P energy: -122.027 bonds (distance) P-C4' energy: -127.628 flat angles C4'-P-C4' energy: -101.565 flat angles P-C4'-P energy: -61.717 tors. eta vs tors. theta energy: 40.351 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: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2169.959233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.959233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.959233 (E_RNA) where: Base-Base interactions energy: -1394.268 where: short stacking energy: -621.350 Base-Backbone interact. energy: -1.583 local terms energy: -774.107519 where: bonds (distance) C4'-P energy: -158.419 bonds (distance) P-C4' energy: -161.939 flat angles C4'-P-C4' energy: -169.020 flat angles P-C4'-P energy: -114.413 tors. eta vs tors. theta energy: -170.317 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: 7 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -1888.634557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.634557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.634557 (E_RNA) where: Base-Base interactions energy: -1140.798 where: short stacking energy: -588.227 Base-Backbone interact. energy: -4.360 local terms energy: -743.476461 where: bonds (distance) C4'-P energy: -134.155 bonds (distance) P-C4' energy: -148.384 flat angles C4'-P-C4' energy: -167.601 flat angles P-C4'-P energy: -127.208 tors. eta vs tors. theta energy: -166.128 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: 8 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -1493.417263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.417263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.417263 (E_RNA) where: Base-Base interactions energy: -800.431 where: short stacking energy: -455.920 Base-Backbone interact. energy: -0.565 local terms energy: -692.420961 where: bonds (distance) C4'-P energy: -164.975 bonds (distance) P-C4' energy: -148.909 flat angles C4'-P-C4' energy: -169.045 flat angles P-C4'-P energy: -100.540 tors. eta vs tors. theta energy: -108.951 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: 340 Temperature: 1.092857 Total energy: -1191.896597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.896597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.896597 (E_RNA) where: Base-Base interactions energy: -611.031 where: short stacking energy: -380.063 Base-Backbone interact. energy: -1.588 local terms energy: -579.277372 where: bonds (distance) C4'-P energy: -142.282 bonds (distance) P-C4' energy: -144.039 flat angles C4'-P-C4' energy: -143.155 flat angles P-C4'-P energy: -83.994 tors. eta vs tors. theta energy: -65.808 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: 1 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -1066.568681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.568681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.568681 (E_RNA) where: Base-Base interactions energy: -528.379 where: short stacking energy: -346.260 Base-Backbone interact. energy: -2.778 local terms energy: -535.411570 where: bonds (distance) C4'-P energy: -129.601 bonds (distance) P-C4' energy: -144.019 flat angles C4'-P-C4' energy: -133.368 flat angles P-C4'-P energy: -94.012 tors. eta vs tors. theta energy: -34.411 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: 5 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -775.336276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.336276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.336276 (E_RNA) where: Base-Base interactions energy: -303.011 where: short stacking energy: -241.059 Base-Backbone interact. energy: -0.840 local terms energy: -471.485090 where: bonds (distance) C4'-P energy: -143.937 bonds (distance) P-C4' energy: -140.637 flat angles C4'-P-C4' energy: -140.171 flat angles P-C4'-P energy: -43.879 tors. eta vs tors. theta energy: -2.859 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: 3 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -732.333028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.333028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.333028 (E_RNA) where: Base-Base interactions energy: -309.328 where: short stacking energy: -217.834 Base-Backbone interact. energy: 1.851 local terms energy: -424.856363 where: bonds (distance) C4'-P energy: -110.281 bonds (distance) P-C4' energy: -143.245 flat angles C4'-P-C4' energy: -122.598 flat angles P-C4'-P energy: -46.796 tors. eta vs tors. theta energy: -1.936 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: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -534.913825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.913825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.913825 (E_RNA) where: Base-Base interactions energy: -168.084 where: short stacking energy: -144.479 Base-Backbone interact. energy: -3.300 local terms energy: -363.529120 where: bonds (distance) C4'-P energy: -128.844 bonds (distance) P-C4' energy: -119.052 flat angles C4'-P-C4' energy: -92.157 flat angles P-C4'-P energy: -64.802 tors. eta vs tors. theta energy: 41.326 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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2191.589336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.589336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.589336 (E_RNA) where: Base-Base interactions energy: -1432.996 where: short stacking energy: -636.248 Base-Backbone interact. energy: -6.555 local terms energy: -752.038850 where: bonds (distance) C4'-P energy: -152.540 bonds (distance) P-C4' energy: -154.277 flat angles C4'-P-C4' energy: -177.592 flat angles P-C4'-P energy: -106.603 tors. eta vs tors. theta energy: -161.027 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: 7 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -1843.981019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.981019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.981019 (E_RNA) where: Base-Base interactions energy: -1089.564 where: short stacking energy: -563.771 Base-Backbone interact. energy: -4.594 local terms energy: -749.823814 where: bonds (distance) C4'-P energy: -156.480 bonds (distance) P-C4' energy: -165.607 flat angles C4'-P-C4' energy: -165.738 flat angles P-C4'-P energy: -105.156 tors. eta vs tors. theta energy: -156.842 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: 8 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -1475.267694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.267694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.267694 (E_RNA) where: Base-Base interactions energy: -836.797 where: short stacking energy: -496.694 Base-Backbone interact. energy: -3.554 local terms energy: -634.916360 where: bonds (distance) C4'-P energy: -142.608 bonds (distance) P-C4' energy: -162.264 flat angles C4'-P-C4' energy: -157.703 flat angles P-C4'-P energy: -87.193 tors. eta vs tors. theta energy: -85.149 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: 341 Temperature: 1.092857 Total energy: -1131.283088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.283088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.283088 (E_RNA) where: Base-Base interactions energy: -551.331 where: short stacking energy: -358.105 Base-Backbone interact. energy: -1.693 local terms energy: -578.258981 where: bonds (distance) C4'-P energy: -142.950 bonds (distance) P-C4' energy: -166.821 flat angles C4'-P-C4' energy: -144.293 flat angles P-C4'-P energy: -77.077 tors. eta vs tors. theta energy: -47.118 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: 1 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -958.930255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.930255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.930255 (E_RNA) where: Base-Base interactions energy: -464.025 where: short stacking energy: -296.389 Base-Backbone interact. energy: -0.917 local terms energy: -493.988314 where: bonds (distance) C4'-P energy: -136.612 bonds (distance) P-C4' energy: -135.366 flat angles C4'-P-C4' energy: -109.078 flat angles P-C4'-P energy: -79.760 tors. eta vs tors. theta energy: -33.172 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: 3 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -818.060050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.060050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.060050 (E_RNA) where: Base-Base interactions energy: -323.777 where: short stacking energy: -238.333 Base-Backbone interact. energy: -2.750 local terms energy: -491.533617 where: bonds (distance) C4'-P energy: -128.100 bonds (distance) P-C4' energy: -157.472 flat angles C4'-P-C4' energy: -128.669 flat angles P-C4'-P energy: -74.380 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -721.941376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.941376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.941376 (E_RNA) where: Base-Base interactions energy: -253.218 where: short stacking energy: -196.161 Base-Backbone interact. energy: 6.369 local terms energy: -475.092503 where: bonds (distance) C4'-P energy: -120.434 bonds (distance) P-C4' energy: -144.662 flat angles C4'-P-C4' energy: -128.696 flat angles P-C4'-P energy: -73.712 tors. eta vs tors. theta energy: -7.590 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: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -560.223908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.223908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.223908 (E_RNA) where: Base-Base interactions energy: -207.568 where: short stacking energy: -194.682 Base-Backbone interact. energy: 7.921 local terms energy: -360.577327 where: bonds (distance) C4'-P energy: -108.683 bonds (distance) P-C4' energy: -133.711 flat angles C4'-P-C4' energy: -100.257 flat angles P-C4'-P energy: -45.591 tors. eta vs tors. theta energy: 27.665 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: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2174.362231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.362231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.362231 (E_RNA) where: Base-Base interactions energy: -1424.645 where: short stacking energy: -631.722 Base-Backbone interact. energy: -0.355 local terms energy: -749.362167 where: bonds (distance) C4'-P energy: -160.300 bonds (distance) P-C4' energy: -161.867 flat angles C4'-P-C4' energy: -168.354 flat angles P-C4'-P energy: -104.152 tors. eta vs tors. theta energy: -154.689 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: 7 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -1846.759269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.759269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.759269 (E_RNA) where: Base-Base interactions energy: -1130.987 where: short stacking energy: -558.741 Base-Backbone interact. energy: -2.764 local terms energy: -713.009027 where: bonds (distance) C4'-P energy: -158.230 bonds (distance) P-C4' energy: -148.057 flat angles C4'-P-C4' energy: -155.133 flat angles P-C4'-P energy: -110.666 tors. eta vs tors. theta energy: -140.923 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: 8 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -1467.382062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.382062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.382062 (E_RNA) where: Base-Base interactions energy: -798.233 where: short stacking energy: -459.917 Base-Backbone interact. energy: -2.352 local terms energy: -666.797817 where: bonds (distance) C4'-P energy: -153.792 bonds (distance) P-C4' energy: -160.432 flat angles C4'-P-C4' energy: -162.522 flat angles P-C4'-P energy: -94.912 tors. eta vs tors. theta energy: -95.140 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: 342 Temperature: 1.092857 Total energy: -1140.290517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.290517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.290517 (E_RNA) where: Base-Base interactions energy: -575.630 where: short stacking energy: -396.223 Base-Backbone interact. energy: -1.872 local terms energy: -562.788117 where: bonds (distance) C4'-P energy: -131.472 bonds (distance) P-C4' energy: -145.283 flat angles C4'-P-C4' energy: -136.561 flat angles P-C4'-P energy: -86.041 tors. eta vs tors. theta energy: -63.432 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: 1 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -981.152276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.152276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.152276 (E_RNA) where: Base-Base interactions energy: -448.445 where: short stacking energy: -310.834 Base-Backbone interact. energy: -2.309 local terms energy: -530.399198 where: bonds (distance) C4'-P energy: -144.975 bonds (distance) P-C4' energy: -133.885 flat angles C4'-P-C4' energy: -128.106 flat angles P-C4'-P energy: -80.305 tors. eta vs tors. theta energy: -43.128 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: 3 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -825.673355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.673355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.673355 (E_RNA) where: Base-Base interactions energy: -343.452 where: short stacking energy: -271.429 Base-Backbone interact. energy: 1.774 local terms energy: -483.995913 where: bonds (distance) C4'-P energy: -122.366 bonds (distance) P-C4' energy: -144.410 flat angles C4'-P-C4' energy: -106.617 flat angles P-C4'-P energy: -91.600 tors. eta vs tors. theta energy: -19.002 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: 2 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -606.606900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.606900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.606900 (E_RNA) where: Base-Base interactions energy: -151.595 where: short stacking energy: -144.431 Base-Backbone interact. energy: 1.236 local terms energy: -456.248306 where: bonds (distance) C4'-P energy: -122.401 bonds (distance) P-C4' energy: -143.055 flat angles C4'-P-C4' energy: -124.782 flat angles P-C4'-P energy: -92.330 tors. eta vs tors. theta energy: 26.320 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: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -628.196258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.196258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.196258 (E_RNA) where: Base-Base interactions energy: -251.598 where: short stacking energy: -188.051 Base-Backbone interact. energy: 0.275 local terms energy: -376.873770 where: bonds (distance) C4'-P energy: -89.826 bonds (distance) P-C4' energy: -137.689 flat angles C4'-P-C4' energy: -115.962 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: 6.258 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: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2200.995971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.995971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.995971 (E_RNA) where: Base-Base interactions energy: -1440.444 where: short stacking energy: -664.575 Base-Backbone interact. energy: 0.365 local terms energy: -760.917249 where: bonds (distance) C4'-P energy: -154.086 bonds (distance) P-C4' energy: -168.300 flat angles C4'-P-C4' energy: -164.398 flat angles P-C4'-P energy: -115.157 tors. eta vs tors. theta energy: -158.977 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: 7 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -1837.694460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.694460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.694460 (E_RNA) where: Base-Base interactions energy: -1131.013 where: short stacking energy: -558.459 Base-Backbone interact. energy: -0.059 local terms energy: -706.622203 where: bonds (distance) C4'-P energy: -153.690 bonds (distance) P-C4' energy: -158.601 flat angles C4'-P-C4' energy: -162.670 flat angles P-C4'-P energy: -97.009 tors. eta vs tors. theta energy: -134.652 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: 8 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -1511.691180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.691180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.691180 (E_RNA) where: Base-Base interactions energy: -823.061 where: short stacking energy: -470.333 Base-Backbone interact. energy: 0.908 local terms energy: -689.537885 where: bonds (distance) C4'-P energy: -160.979 bonds (distance) P-C4' energy: -178.729 flat angles C4'-P-C4' energy: -148.948 flat angles P-C4'-P energy: -86.377 tors. eta vs tors. theta energy: -114.505 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: 343 Temperature: 1.092857 Total energy: -1131.303973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.303973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.303973 (E_RNA) where: Base-Base interactions energy: -565.647 where: short stacking energy: -350.830 Base-Backbone interact. energy: -1.418 local terms energy: -564.238812 where: bonds (distance) C4'-P energy: -153.832 bonds (distance) P-C4' energy: -139.108 flat angles C4'-P-C4' energy: -127.124 flat angles P-C4'-P energy: -84.537 tors. eta vs tors. theta energy: -59.637 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: 1 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -1019.158145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.158145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.158145 (E_RNA) where: Base-Base interactions energy: -460.365 where: short stacking energy: -301.456 Base-Backbone interact. energy: -0.634 local terms energy: -558.158973 where: bonds (distance) C4'-P energy: -136.479 bonds (distance) P-C4' energy: -163.109 flat angles C4'-P-C4' energy: -130.311 flat angles P-C4'-P energy: -94.082 tors. eta vs tors. theta energy: -34.178 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: 3 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -738.831258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.831258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.831258 (E_RNA) where: Base-Base interactions energy: -288.854 where: short stacking energy: -212.456 Base-Backbone interact. energy: 3.583 local terms energy: -453.559981 where: bonds (distance) C4'-P energy: -123.248 bonds (distance) P-C4' energy: -133.227 flat angles C4'-P-C4' energy: -121.623 flat angles P-C4'-P energy: -76.865 tors. eta vs tors. theta energy: 1.403 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: 2 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -605.272323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.272323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.272323 (E_RNA) where: Base-Base interactions energy: -226.703 where: short stacking energy: -181.578 Base-Backbone interact. energy: 2.044 local terms energy: -380.613314 where: bonds (distance) C4'-P energy: -121.549 bonds (distance) P-C4' energy: -130.955 flat angles C4'-P-C4' energy: -117.466 flat angles P-C4'-P energy: -46.894 tors. eta vs tors. theta energy: 36.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -630.635947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.635947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.635947 (E_RNA) where: Base-Base interactions energy: -238.445 where: short stacking energy: -186.716 Base-Backbone interact. energy: 2.897 local terms energy: -395.087572 where: bonds (distance) C4'-P energy: -116.877 bonds (distance) P-C4' energy: -139.748 flat angles C4'-P-C4' energy: -96.806 flat angles P-C4'-P energy: -63.556 tors. eta vs tors. theta energy: 21.900 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: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2217.879932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.879932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.879932 (E_RNA) where: Base-Base interactions energy: -1438.324 where: short stacking energy: -646.666 Base-Backbone interact. energy: -4.529 local terms energy: -775.026811 where: bonds (distance) C4'-P energy: -162.670 bonds (distance) P-C4' energy: -160.789 flat angles C4'-P-C4' energy: -167.684 flat angles P-C4'-P energy: -121.101 tors. eta vs tors. theta energy: -162.782 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: 7 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -1848.601468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.601468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.601468 (E_RNA) where: Base-Base interactions energy: -1102.940 where: short stacking energy: -553.922 Base-Backbone interact. energy: -4.275 local terms energy: -741.385702 where: bonds (distance) C4'-P energy: -149.203 bonds (distance) P-C4' energy: -153.152 flat angles C4'-P-C4' energy: -160.473 flat angles P-C4'-P energy: -126.223 tors. eta vs tors. theta energy: -152.335 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: 8 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -1543.269301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.269301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.269301 (E_RNA) where: Base-Base interactions energy: -866.037 where: short stacking energy: -494.557 Base-Backbone interact. energy: -3.231 local terms energy: -674.001070 where: bonds (distance) C4'-P energy: -131.570 bonds (distance) P-C4' energy: -150.873 flat angles C4'-P-C4' energy: -179.951 flat angles P-C4'-P energy: -114.971 tors. eta vs tors. theta energy: -96.636 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: 344 Temperature: 1.092857 Total energy: -1117.232586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.232586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.232586 (E_RNA) where: Base-Base interactions energy: -538.438 where: short stacking energy: -361.684 Base-Backbone interact. energy: -0.455 local terms energy: -578.339687 where: bonds (distance) C4'-P energy: -145.786 bonds (distance) P-C4' energy: -154.663 flat angles C4'-P-C4' energy: -141.365 flat angles P-C4'-P energy: -97.151 tors. eta vs tors. theta energy: -39.374 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: 1 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -999.096090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.096090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.096090 (E_RNA) where: Base-Base interactions energy: -478.539 where: short stacking energy: -301.648 Base-Backbone interact. energy: -1.142 local terms energy: -519.414452 where: bonds (distance) C4'-P energy: -150.427 bonds (distance) P-C4' energy: -143.941 flat angles C4'-P-C4' energy: -115.592 flat angles P-C4'-P energy: -81.935 tors. eta vs tors. theta energy: -27.519 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: 3 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -812.436694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.436694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.436694 (E_RNA) where: Base-Base interactions energy: -332.286 where: short stacking energy: -263.900 Base-Backbone interact. energy: 0.148 local terms energy: -480.299342 where: bonds (distance) C4'-P energy: -142.866 bonds (distance) P-C4' energy: -152.468 flat angles C4'-P-C4' energy: -128.984 flat angles P-C4'-P energy: -49.179 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -681.488691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.488691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.488691 (E_RNA) where: Base-Base interactions energy: -226.812 where: short stacking energy: -172.456 Base-Backbone interact. energy: -2.130 local terms energy: -452.547020 where: bonds (distance) C4'-P energy: -146.638 bonds (distance) P-C4' energy: -160.788 flat angles C4'-P-C4' energy: -104.867 flat angles P-C4'-P energy: -63.831 tors. eta vs tors. theta energy: 23.577 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: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -623.161951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.161951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.161951 (E_RNA) where: Base-Base interactions energy: -210.800 where: short stacking energy: -185.854 Base-Backbone interact. energy: 0.035 local terms energy: -412.397607 where: bonds (distance) C4'-P energy: -121.834 bonds (distance) P-C4' energy: -145.546 flat angles C4'-P-C4' energy: -92.038 flat angles P-C4'-P energy: -72.539 tors. eta vs tors. theta energy: 19.559 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: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2202.042422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.042422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.042422 (E_RNA) where: Base-Base interactions energy: -1414.690 where: short stacking energy: -635.941 Base-Backbone interact. energy: -5.430 local terms energy: -781.923265 where: bonds (distance) C4'-P energy: -168.396 bonds (distance) P-C4' energy: -155.294 flat angles C4'-P-C4' energy: -179.320 flat angles P-C4'-P energy: -109.875 tors. eta vs tors. theta energy: -169.039 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: 7 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -1910.355576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.355576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.355576 (E_RNA) where: Base-Base interactions energy: -1154.944 where: short stacking energy: -629.651 Base-Backbone interact. energy: -3.517 local terms energy: -751.894488 where: bonds (distance) C4'-P energy: -150.814 bonds (distance) P-C4' energy: -159.662 flat angles C4'-P-C4' energy: -171.245 flat angles P-C4'-P energy: -101.632 tors. eta vs tors. theta energy: -168.541 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: 8 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -1579.923660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.923660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.923660 (E_RNA) where: Base-Base interactions energy: -884.609 where: short stacking energy: -504.511 Base-Backbone interact. energy: -2.043 local terms energy: -693.271547 where: bonds (distance) C4'-P energy: -155.533 bonds (distance) P-C4' energy: -150.127 flat angles C4'-P-C4' energy: -172.392 flat angles P-C4'-P energy: -92.012 tors. eta vs tors. theta energy: -123.207 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: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -1138.988970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.988970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.988970 (E_RNA) where: Base-Base interactions energy: -556.530 where: short stacking energy: -346.024 Base-Backbone interact. energy: -0.518 local terms energy: -581.940545 where: bonds (distance) C4'-P energy: -133.123 bonds (distance) P-C4' energy: -159.704 flat angles C4'-P-C4' energy: -153.720 flat angles P-C4'-P energy: -81.127 tors. eta vs tors. theta energy: -54.266 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: 1 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -1041.255453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.255453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.255453 (E_RNA) where: Base-Base interactions energy: -487.923 where: short stacking energy: -320.035 Base-Backbone interact. energy: -2.283 local terms energy: -551.050143 where: bonds (distance) C4'-P energy: -140.086 bonds (distance) P-C4' energy: -149.828 flat angles C4'-P-C4' energy: -143.273 flat angles P-C4'-P energy: -74.460 tors. eta vs tors. theta energy: -43.403 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: 3 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -797.597087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.597087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.597087 (E_RNA) where: Base-Base interactions energy: -327.247 where: short stacking energy: -234.677 Base-Backbone interact. energy: -1.039 local terms energy: -469.310714 where: bonds (distance) C4'-P energy: -141.269 bonds (distance) P-C4' energy: -145.708 flat angles C4'-P-C4' energy: -110.441 flat angles P-C4'-P energy: -64.993 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -767.246061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.246061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.246061 (E_RNA) where: Base-Base interactions energy: -299.647 where: short stacking energy: -241.086 Base-Backbone interact. energy: 2.209 local terms energy: -469.808263 where: bonds (distance) C4'-P energy: -146.162 bonds (distance) P-C4' energy: -142.421 flat angles C4'-P-C4' energy: -105.698 flat angles P-C4'-P energy: -68.495 tors. eta vs tors. theta energy: -7.032 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: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -578.472856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.472856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.472856 (E_RNA) where: Base-Base interactions energy: -189.480 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.428 local terms energy: -388.564647 where: bonds (distance) C4'-P energy: -131.198 bonds (distance) P-C4' energy: -141.034 flat angles C4'-P-C4' energy: -102.523 flat angles P-C4'-P energy: -48.436 tors. eta vs tors. theta energy: 34.627 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: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2250.679060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.679060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.679060 (E_RNA) where: Base-Base interactions energy: -1435.739 where: short stacking energy: -645.487 Base-Backbone interact. energy: -3.356 local terms energy: -811.584088 where: bonds (distance) C4'-P energy: -172.181 bonds (distance) P-C4' energy: -173.646 flat angles C4'-P-C4' energy: -189.976 flat angles P-C4'-P energy: -107.037 tors. eta vs tors. theta energy: -168.745 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: 7 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -1890.151762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.151762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.151762 (E_RNA) where: Base-Base interactions energy: -1139.955 where: short stacking energy: -579.151 Base-Backbone interact. energy: -5.091 local terms energy: -745.105871 where: bonds (distance) C4'-P energy: -171.563 bonds (distance) P-C4' energy: -146.175 flat angles C4'-P-C4' energy: -178.981 flat angles P-C4'-P energy: -91.417 tors. eta vs tors. theta energy: -156.971 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: 8 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -1574.912387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.912387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.912387 (E_RNA) where: Base-Base interactions energy: -882.249 where: short stacking energy: -501.239 Base-Backbone interact. energy: 1.056 local terms energy: -693.719186 where: bonds (distance) C4'-P energy: -147.897 bonds (distance) P-C4' energy: -157.571 flat angles C4'-P-C4' energy: -156.292 flat angles P-C4'-P energy: -96.012 tors. eta vs tors. theta energy: -135.947 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: 346 Temperature: 1.092857 Total energy: -1146.949799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.949799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.949799 (E_RNA) where: Base-Base interactions energy: -556.017 where: short stacking energy: -358.101 Base-Backbone interact. energy: 1.660 local terms energy: -592.592876 where: bonds (distance) C4'-P energy: -138.906 bonds (distance) P-C4' energy: -155.188 flat angles C4'-P-C4' energy: -154.376 flat angles P-C4'-P energy: -82.727 tors. eta vs tors. theta energy: -61.395 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: 1 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -1057.882142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.882142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.882142 (E_RNA) where: Base-Base interactions energy: -500.058 where: short stacking energy: -315.565 Base-Backbone interact. energy: 2.103 local terms energy: -559.927403 where: bonds (distance) C4'-P energy: -136.853 bonds (distance) P-C4' energy: -128.391 flat angles C4'-P-C4' energy: -144.660 flat angles P-C4'-P energy: -101.679 tors. eta vs tors. theta energy: -48.344 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: 3 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -857.721304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.721304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.721304 (E_RNA) where: Base-Base interactions energy: -405.830 where: short stacking energy: -286.367 Base-Backbone interact. energy: 0.552 local terms energy: -452.443468 where: bonds (distance) C4'-P energy: -120.509 bonds (distance) P-C4' energy: -120.626 flat angles C4'-P-C4' energy: -132.979 flat angles P-C4'-P energy: -65.590 tors. eta vs tors. theta energy: -12.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -741.501579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.501579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.501579 (E_RNA) where: Base-Base interactions energy: -299.764 where: short stacking energy: -219.406 Base-Backbone interact. energy: -0.550 local terms energy: -441.187644 where: bonds (distance) C4'-P energy: -129.411 bonds (distance) P-C4' energy: -126.966 flat angles C4'-P-C4' energy: -104.808 flat angles P-C4'-P energy: -79.720 tors. eta vs tors. theta energy: -0.283 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: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -594.109289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.109289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.109289 (E_RNA) where: Base-Base interactions energy: -188.535 where: short stacking energy: -178.660 Base-Backbone interact. energy: 5.336 local terms energy: -410.910610 where: bonds (distance) C4'-P energy: -127.249 bonds (distance) P-C4' energy: -136.943 flat angles C4'-P-C4' energy: -121.304 flat angles P-C4'-P energy: -49.376 tors. eta vs tors. theta energy: 23.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2192.707027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.707027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.707027 (E_RNA) where: Base-Base interactions energy: -1408.049 where: short stacking energy: -617.269 Base-Backbone interact. energy: 3.048 local terms energy: -787.706736 where: bonds (distance) C4'-P energy: -167.251 bonds (distance) P-C4' energy: -164.774 flat angles C4'-P-C4' energy: -188.439 flat angles P-C4'-P energy: -104.981 tors. eta vs tors. theta energy: -162.261 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: 7 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -1862.121349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.121349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.121349 (E_RNA) where: Base-Base interactions energy: -1137.730 where: short stacking energy: -568.681 Base-Backbone interact. energy: -4.388 local terms energy: -720.004184 where: bonds (distance) C4'-P energy: -169.583 bonds (distance) P-C4' energy: -155.619 flat angles C4'-P-C4' energy: -153.482 flat angles P-C4'-P energy: -99.751 tors. eta vs tors. theta energy: -141.569 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: 8 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -1499.092159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.092159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.092159 (E_RNA) where: Base-Base interactions energy: -870.187 where: short stacking energy: -495.418 Base-Backbone interact. energy: 1.488 local terms energy: -630.393093 where: bonds (distance) C4'-P energy: -128.751 bonds (distance) P-C4' energy: -151.874 flat angles C4'-P-C4' energy: -149.599 flat angles P-C4'-P energy: -94.240 tors. eta vs tors. theta energy: -105.929 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: 347 Temperature: 1.092857 Total energy: -1121.616479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.616479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.616479 (E_RNA) where: Base-Base interactions energy: -529.816 where: short stacking energy: -334.470 Base-Backbone interact. energy: 0.015 local terms energy: -591.815484 where: bonds (distance) C4'-P energy: -145.584 bonds (distance) P-C4' energy: -141.028 flat angles C4'-P-C4' energy: -161.513 flat angles P-C4'-P energy: -82.476 tors. eta vs tors. theta energy: -61.213 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: 1 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -1029.239951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.239951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.239951 (E_RNA) where: Base-Base interactions energy: -485.423 where: short stacking energy: -295.089 Base-Backbone interact. energy: 8.911 local terms energy: -552.727609 where: bonds (distance) C4'-P energy: -139.147 bonds (distance) P-C4' energy: -144.147 flat angles C4'-P-C4' energy: -129.566 flat angles P-C4'-P energy: -104.736 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -819.785831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.785831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.785831 (E_RNA) where: Base-Base interactions energy: -354.664 where: short stacking energy: -251.839 Base-Backbone interact. energy: -3.425 local terms energy: -461.697647 where: bonds (distance) C4'-P energy: -126.476 bonds (distance) P-C4' energy: -142.327 flat angles C4'-P-C4' energy: -138.466 flat angles P-C4'-P energy: -62.920 tors. eta vs tors. theta energy: 8.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -714.636033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.636033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.636033 (E_RNA) where: Base-Base interactions energy: -278.863 where: short stacking energy: -219.686 Base-Backbone interact. energy: 1.954 local terms energy: -437.727522 where: bonds (distance) C4'-P energy: -128.728 bonds (distance) P-C4' energy: -156.854 flat angles C4'-P-C4' energy: -92.390 flat angles P-C4'-P energy: -71.242 tors. eta vs tors. theta energy: 11.486 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: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -584.619631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.619631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.619631 (E_RNA) where: Base-Base interactions energy: -218.142 where: short stacking energy: -172.335 Base-Backbone interact. energy: 6.015 local terms energy: -372.492375 where: bonds (distance) C4'-P energy: -111.620 bonds (distance) P-C4' energy: -116.064 flat angles C4'-P-C4' energy: -109.851 flat angles P-C4'-P energy: -66.271 tors. eta vs tors. theta energy: 31.313 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: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2246.412186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.412186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.412186 (E_RNA) where: Base-Base interactions energy: -1446.556 where: short stacking energy: -660.212 Base-Backbone interact. energy: -4.599 local terms energy: -795.257721 where: bonds (distance) C4'-P energy: -172.355 bonds (distance) P-C4' energy: -146.503 flat angles C4'-P-C4' energy: -177.900 flat angles P-C4'-P energy: -119.059 tors. eta vs tors. theta energy: -179.441 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: 7 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -1893.952644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.952644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.952644 (E_RNA) where: Base-Base interactions energy: -1134.778 where: short stacking energy: -597.352 Base-Backbone interact. energy: -3.024 local terms energy: -756.151315 where: bonds (distance) C4'-P energy: -151.173 bonds (distance) P-C4' energy: -168.972 flat angles C4'-P-C4' energy: -166.255 flat angles P-C4'-P energy: -109.234 tors. eta vs tors. theta energy: -160.518 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: 8 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -1536.835264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.835264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.835264 (E_RNA) where: Base-Base interactions energy: -857.971 where: short stacking energy: -452.683 Base-Backbone interact. energy: -2.528 local terms energy: -676.335515 where: bonds (distance) C4'-P energy: -151.441 bonds (distance) P-C4' energy: -156.836 flat angles C4'-P-C4' energy: -144.941 flat angles P-C4'-P energy: -105.411 tors. eta vs tors. theta energy: -117.706 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: 348 Temperature: 1.092857 Total energy: -1147.074637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.074637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.074637 (E_RNA) where: Base-Base interactions energy: -555.594 where: short stacking energy: -350.216 Base-Backbone interact. energy: -4.447 local terms energy: -587.032806 where: bonds (distance) C4'-P energy: -159.476 bonds (distance) P-C4' energy: -149.655 flat angles C4'-P-C4' energy: -146.858 flat angles P-C4'-P energy: -77.535 tors. eta vs tors. theta energy: -53.510 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: 1 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -1014.748936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.748936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.748936 (E_RNA) where: Base-Base interactions energy: -473.870 where: short stacking energy: -290.808 Base-Backbone interact. energy: 0.003 local terms energy: -540.882642 where: bonds (distance) C4'-P energy: -148.709 bonds (distance) P-C4' energy: -142.323 flat angles C4'-P-C4' energy: -146.401 flat angles P-C4'-P energy: -71.001 tors. eta vs tors. theta energy: -32.449 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: 3 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -770.107681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.107681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.107681 (E_RNA) where: Base-Base interactions energy: -300.366 where: short stacking energy: -227.939 Base-Backbone interact. energy: -2.124 local terms energy: -467.617534 where: bonds (distance) C4'-P energy: -148.948 bonds (distance) P-C4' energy: -114.281 flat angles C4'-P-C4' energy: -112.287 flat angles P-C4'-P energy: -85.300 tors. eta vs tors. theta energy: -6.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -680.153458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.153458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.153458 (E_RNA) where: Base-Base interactions energy: -260.284 where: short stacking energy: -188.571 Base-Backbone interact. energy: 0.364 local terms energy: -420.233871 where: bonds (distance) C4'-P energy: -125.863 bonds (distance) P-C4' energy: -126.762 flat angles C4'-P-C4' energy: -123.126 flat angles P-C4'-P energy: -66.844 tors. eta vs tors. theta energy: 22.360 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: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -559.254793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.254793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.254793 (E_RNA) where: Base-Base interactions energy: -184.299 where: short stacking energy: -158.731 Base-Backbone interact. energy: -3.476 local terms energy: -371.480137 where: bonds (distance) C4'-P energy: -124.968 bonds (distance) P-C4' energy: -119.143 flat angles C4'-P-C4' energy: -114.685 flat angles P-C4'-P energy: -63.695 tors. eta vs tors. theta energy: 51.010 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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2245.457338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.457338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.457338 (E_RNA) where: Base-Base interactions energy: -1444.157 where: short stacking energy: -640.698 Base-Backbone interact. energy: -4.072 local terms energy: -797.227929 where: bonds (distance) C4'-P energy: -156.513 bonds (distance) P-C4' energy: -175.704 flat angles C4'-P-C4' energy: -180.019 flat angles P-C4'-P energy: -106.583 tors. eta vs tors. theta energy: -178.409 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: 7 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -1848.075320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.075320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.075320 (E_RNA) where: Base-Base interactions energy: -1118.888 where: short stacking energy: -540.977 Base-Backbone interact. energy: -2.812 local terms energy: -726.375224 where: bonds (distance) C4'-P energy: -170.479 bonds (distance) P-C4' energy: -150.702 flat angles C4'-P-C4' energy: -146.875 flat angles P-C4'-P energy: -110.851 tors. eta vs tors. theta energy: -147.469 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: 8 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -1533.804822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.804822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.804822 (E_RNA) where: Base-Base interactions energy: -871.814 where: short stacking energy: -477.547 Base-Backbone interact. energy: -0.449 local terms energy: -661.542013 where: bonds (distance) C4'-P energy: -148.257 bonds (distance) P-C4' energy: -152.012 flat angles C4'-P-C4' energy: -149.367 flat angles P-C4'-P energy: -96.122 tors. eta vs tors. theta energy: -115.784 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: 1 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -1083.601787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.601787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.601787 (E_RNA) where: Base-Base interactions energy: -523.412 where: short stacking energy: -355.430 Base-Backbone interact. energy: -1.415 local terms energy: -558.775335 where: bonds (distance) C4'-P energy: -153.242 bonds (distance) P-C4' energy: -148.048 flat angles C4'-P-C4' energy: -129.304 flat angles P-C4'-P energy: -80.069 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -1027.760591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.760591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.760591 (E_RNA) where: Base-Base interactions energy: -494.423 where: short stacking energy: -319.272 Base-Backbone interact. energy: 6.311 local terms energy: -539.648451 where: bonds (distance) C4'-P energy: -150.430 bonds (distance) P-C4' energy: -137.509 flat angles C4'-P-C4' energy: -129.847 flat angles P-C4'-P energy: -84.706 tors. eta vs tors. theta energy: -37.157 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: 3 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -749.478932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.478932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.478932 (E_RNA) where: Base-Base interactions energy: -319.607 where: short stacking energy: -245.165 Base-Backbone interact. energy: 2.514 local terms energy: -432.385260 where: bonds (distance) C4'-P energy: -140.314 bonds (distance) P-C4' energy: -118.728 flat angles C4'-P-C4' energy: -113.605 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -703.806202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.806202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.806202 (E_RNA) where: Base-Base interactions energy: -287.197 where: short stacking energy: -216.921 Base-Backbone interact. energy: -1.023 local terms energy: -415.586731 where: bonds (distance) C4'-P energy: -101.668 bonds (distance) P-C4' energy: -150.327 flat angles C4'-P-C4' energy: -105.084 flat angles P-C4'-P energy: -63.226 tors. eta vs tors. theta energy: 4.718 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: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -557.127476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.127476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.127476 (E_RNA) where: Base-Base interactions energy: -168.408 where: short stacking energy: -133.887 Base-Backbone interact. energy: -0.707 local terms energy: -388.012151 where: bonds (distance) C4'-P energy: -126.175 bonds (distance) P-C4' energy: -131.400 flat angles C4'-P-C4' energy: -111.962 flat angles P-C4'-P energy: -61.523 tors. eta vs tors. theta energy: 43.049 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: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2214.743162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.743162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.743162 (E_RNA) where: Base-Base interactions energy: -1420.644 where: short stacking energy: -629.884 Base-Backbone interact. energy: -5.297 local terms energy: -788.802092 where: bonds (distance) C4'-P energy: -157.895 bonds (distance) P-C4' energy: -169.946 flat angles C4'-P-C4' energy: -184.481 flat angles P-C4'-P energy: -114.437 tors. eta vs tors. theta energy: -162.043 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: 7 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -1821.194032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.194032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.194032 (E_RNA) where: Base-Base interactions energy: -1084.171 where: short stacking energy: -543.870 Base-Backbone interact. energy: -3.574 local terms energy: -733.448970 where: bonds (distance) C4'-P energy: -160.832 bonds (distance) P-C4' energy: -156.615 flat angles C4'-P-C4' energy: -169.905 flat angles P-C4'-P energy: -105.080 tors. eta vs tors. theta energy: -141.017 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: 8 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -1488.141193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.141193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.141193 (E_RNA) where: Base-Base interactions energy: -820.602 where: short stacking energy: -465.607 Base-Backbone interact. energy: -3.038 local terms energy: -664.501618 where: bonds (distance) C4'-P energy: -148.192 bonds (distance) P-C4' energy: -174.645 flat angles C4'-P-C4' energy: -152.716 flat angles P-C4'-P energy: -97.651 tors. eta vs tors. theta energy: -91.298 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: 1 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -1138.006667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.006667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.006667 (E_RNA) where: Base-Base interactions energy: -544.247 where: short stacking energy: -371.999 Base-Backbone interact. energy: -0.593 local terms energy: -593.166801 where: bonds (distance) C4'-P energy: -158.612 bonds (distance) P-C4' energy: -142.616 flat angles C4'-P-C4' energy: -154.046 flat angles P-C4'-P energy: -81.121 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -1030.196665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.196665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.196665 (E_RNA) where: Base-Base interactions energy: -495.532 where: short stacking energy: -318.090 Base-Backbone interact. energy: 0.572 local terms energy: -535.236373 where: bonds (distance) C4'-P energy: -121.340 bonds (distance) P-C4' energy: -151.145 flat angles C4'-P-C4' energy: -129.927 flat angles P-C4'-P energy: -89.218 tors. eta vs tors. theta energy: -43.606 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: 3 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -772.493100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.493100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.493100 (E_RNA) where: Base-Base interactions energy: -312.985 where: short stacking energy: -233.555 Base-Backbone interact. energy: -1.286 local terms energy: -458.222621 where: bonds (distance) C4'-P energy: -126.744 bonds (distance) P-C4' energy: -117.044 flat angles C4'-P-C4' energy: -148.024 flat angles P-C4'-P energy: -80.828 tors. eta vs tors. theta energy: 14.417 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: 2 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -615.814985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.814985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.814985 (E_RNA) where: Base-Base interactions energy: -205.823 where: short stacking energy: -176.914 Base-Backbone interact. energy: -2.604 local terms energy: -407.388318 where: bonds (distance) C4'-P energy: -120.448 bonds (distance) P-C4' energy: -134.215 flat angles C4'-P-C4' energy: -110.895 flat angles P-C4'-P energy: -75.364 tors. eta vs tors. theta energy: 33.533 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: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -620.563792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.563792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.563792 (E_RNA) where: Base-Base interactions energy: -274.982 where: short stacking energy: -198.301 Base-Backbone interact. energy: 6.104 local terms energy: -351.685770 where: bonds (distance) C4'-P energy: -96.927 bonds (distance) P-C4' energy: -138.193 flat angles C4'-P-C4' energy: -110.053 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: 32.260 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: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2232.651954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.651954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.651954 (E_RNA) where: Base-Base interactions energy: -1445.502 where: short stacking energy: -600.133 Base-Backbone interact. energy: -4.120 local terms energy: -783.030693 where: bonds (distance) C4'-P energy: -163.791 bonds (distance) P-C4' energy: -168.432 flat angles C4'-P-C4' energy: -173.717 flat angles P-C4'-P energy: -115.759 tors. eta vs tors. theta energy: -161.331 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: 7 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -1815.115087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.115087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.115087 (E_RNA) where: Base-Base interactions energy: -1118.790 where: short stacking energy: -547.627 Base-Backbone interact. energy: -5.414 local terms energy: -690.910940 where: bonds (distance) C4'-P energy: -144.888 bonds (distance) P-C4' energy: -172.521 flat angles C4'-P-C4' energy: -155.627 flat angles P-C4'-P energy: -92.069 tors. eta vs tors. theta energy: -125.805 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: 8 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -1569.635068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.635068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.635068 (E_RNA) where: Base-Base interactions energy: -923.941 where: short stacking energy: -531.623 Base-Backbone interact. energy: -2.552 local terms energy: -643.141454 where: bonds (distance) C4'-P energy: -140.424 bonds (distance) P-C4' energy: -152.134 flat angles C4'-P-C4' energy: -153.420 flat angles P-C4'-P energy: -93.007 tors. eta vs tors. theta energy: -104.157 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: 1 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -1133.252610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.252610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.252610 (E_RNA) where: Base-Base interactions energy: -562.351 where: short stacking energy: -351.316 Base-Backbone interact. energy: -1.637 local terms energy: -569.264168 where: bonds (distance) C4'-P energy: -148.631 bonds (distance) P-C4' energy: -149.192 flat angles C4'-P-C4' energy: -128.090 flat angles P-C4'-P energy: -101.869 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -1040.573506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.573506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.573506 (E_RNA) where: Base-Base interactions energy: -496.423 where: short stacking energy: -308.080 Base-Backbone interact. energy: 1.878 local terms energy: -546.027912 where: bonds (distance) C4'-P energy: -140.413 bonds (distance) P-C4' energy: -152.716 flat angles C4'-P-C4' energy: -128.132 flat angles P-C4'-P energy: -86.903 tors. eta vs tors. theta energy: -37.864 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: 3 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -770.408874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.408874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.408874 (E_RNA) where: Base-Base interactions energy: -298.090 where: short stacking energy: -205.478 Base-Backbone interact. energy: 2.963 local terms energy: -475.281884 where: bonds (distance) C4'-P energy: -127.999 bonds (distance) P-C4' energy: -147.624 flat angles C4'-P-C4' energy: -127.933 flat angles P-C4'-P energy: -79.751 tors. eta vs tors. theta energy: 8.026 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: 2 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -611.361888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.361888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.361888 (E_RNA) where: Base-Base interactions energy: -229.120 where: short stacking energy: -174.909 Base-Backbone interact. energy: -2.944 local terms energy: -379.297749 where: bonds (distance) C4'-P energy: -126.445 bonds (distance) P-C4' energy: -140.842 flat angles C4'-P-C4' energy: -103.650 flat angles P-C4'-P energy: -47.324 tors. eta vs tors. theta energy: 38.964 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: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -629.329259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.329259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.329259 (E_RNA) where: Base-Base interactions energy: -233.103 where: short stacking energy: -180.247 Base-Backbone interact. energy: 0.071 local terms energy: -396.297516 where: bonds (distance) C4'-P energy: -121.457 bonds (distance) P-C4' energy: -137.472 flat angles C4'-P-C4' energy: -88.422 flat angles P-C4'-P energy: -72.433 tors. eta vs tors. theta energy: 23.487 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: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2210.132992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.132992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.132992 (E_RNA) where: Base-Base interactions energy: -1447.497 where: short stacking energy: -638.840 Base-Backbone interact. energy: -2.251 local terms energy: -760.385206 where: bonds (distance) C4'-P energy: -161.089 bonds (distance) P-C4' energy: -156.184 flat angles C4'-P-C4' energy: -173.385 flat angles P-C4'-P energy: -108.383 tors. eta vs tors. theta energy: -161.344 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: 7 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -1854.356833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.356833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.356833 (E_RNA) where: Base-Base interactions energy: -1150.491 where: short stacking energy: -567.287 Base-Backbone interact. energy: -2.762 local terms energy: -701.103168 where: bonds (distance) C4'-P energy: -148.057 bonds (distance) P-C4' energy: -149.074 flat angles C4'-P-C4' energy: -174.296 flat angles P-C4'-P energy: -93.259 tors. eta vs tors. theta energy: -136.417 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: 8 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -1553.183304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.183304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.183304 (E_RNA) where: Base-Base interactions energy: -896.251 where: short stacking energy: -487.187 Base-Backbone interact. energy: 0.931 local terms energy: -657.863302 where: bonds (distance) C4'-P energy: -150.143 bonds (distance) P-C4' energy: -147.183 flat angles C4'-P-C4' energy: -162.057 flat angles P-C4'-P energy: -88.836 tors. eta vs tors. theta energy: -109.644 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: 1 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -1139.205858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.205858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.205858 (E_RNA) where: Base-Base interactions energy: -589.425 where: short stacking energy: -354.412 Base-Backbone interact. energy: 2.482 local terms energy: -552.263121 where: bonds (distance) C4'-P energy: -128.546 bonds (distance) P-C4' energy: -150.752 flat angles C4'-P-C4' energy: -142.196 flat angles P-C4'-P energy: -91.143 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -1034.269696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.269696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.269696 (E_RNA) where: Base-Base interactions energy: -487.054 where: short stacking energy: -293.233 Base-Backbone interact. energy: 1.120 local terms energy: -548.336016 where: bonds (distance) C4'-P energy: -130.397 bonds (distance) P-C4' energy: -156.846 flat angles C4'-P-C4' energy: -125.384 flat angles P-C4'-P energy: -83.862 tors. eta vs tors. theta energy: -51.847 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: 3 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -759.977756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.977756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.977756 (E_RNA) where: Base-Base interactions energy: -321.273 where: short stacking energy: -230.833 Base-Backbone interact. energy: -2.097 local terms energy: -436.607398 where: bonds (distance) C4'-P energy: -136.979 bonds (distance) P-C4' energy: -147.521 flat angles C4'-P-C4' energy: -96.662 flat angles P-C4'-P energy: -65.185 tors. eta vs tors. theta energy: 9.740 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: 2 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -634.747105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.747105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.747105 (E_RNA) where: Base-Base interactions energy: -245.146 where: short stacking energy: -173.338 Base-Backbone interact. energy: -1.552 local terms energy: -388.049031 where: bonds (distance) C4'-P energy: -93.464 bonds (distance) P-C4' energy: -151.000 flat angles C4'-P-C4' energy: -111.198 flat angles P-C4'-P energy: -71.031 tors. eta vs tors. theta energy: 38.643 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: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -623.870656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.870656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.870656 (E_RNA) where: Base-Base interactions energy: -217.868 where: short stacking energy: -154.094 Base-Backbone interact. energy: 1.407 local terms energy: -407.408913 where: bonds (distance) C4'-P energy: -130.251 bonds (distance) P-C4' energy: -143.168 flat angles C4'-P-C4' energy: -104.081 flat angles P-C4'-P energy: -51.061 tors. eta vs tors. theta energy: 21.153 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: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2252.264562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.264562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.264562 (E_RNA) where: Base-Base interactions energy: -1473.303 where: short stacking energy: -673.277 Base-Backbone interact. energy: 0.206 local terms energy: -779.167658 where: bonds (distance) C4'-P energy: -171.200 bonds (distance) P-C4' energy: -159.324 flat angles C4'-P-C4' energy: -173.229 flat angles P-C4'-P energy: -107.056 tors. eta vs tors. theta energy: -168.359 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: 7 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -1903.230766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.230766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.230766 (E_RNA) where: Base-Base interactions energy: -1153.820 where: short stacking energy: -574.498 Base-Backbone interact. energy: -4.207 local terms energy: -745.203384 where: bonds (distance) C4'-P energy: -152.508 bonds (distance) P-C4' energy: -158.795 flat angles C4'-P-C4' energy: -178.858 flat angles P-C4'-P energy: -104.910 tors. eta vs tors. theta energy: -150.133 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: 8 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -1590.197456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.197456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.197456 (E_RNA) where: Base-Base interactions energy: -915.198 where: short stacking energy: -509.074 Base-Backbone interact. energy: -3.426 local terms energy: -671.572981 where: bonds (distance) C4'-P energy: -138.694 bonds (distance) P-C4' energy: -154.214 flat angles C4'-P-C4' energy: -164.209 flat angles P-C4'-P energy: -102.035 tors. eta vs tors. theta energy: -112.421 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: 1 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -1199.401823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.401823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.401823 (E_RNA) where: Base-Base interactions energy: -604.029 where: short stacking energy: -384.368 Base-Backbone interact. energy: -1.654 local terms energy: -593.718360 where: bonds (distance) C4'-P energy: -149.473 bonds (distance) P-C4' energy: -159.953 flat angles C4'-P-C4' energy: -141.166 flat angles P-C4'-P energy: -92.356 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -1000.951199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.951199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.951199 (E_RNA) where: Base-Base interactions energy: -429.251 where: short stacking energy: -293.183 Base-Backbone interact. energy: 1.737 local terms energy: -573.437024 where: bonds (distance) C4'-P energy: -143.742 bonds (distance) P-C4' energy: -157.165 flat angles C4'-P-C4' energy: -142.517 flat angles P-C4'-P energy: -93.303 tors. eta vs tors. theta energy: -36.709 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: 3 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -757.988507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.988507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.988507 (E_RNA) where: Base-Base interactions energy: -277.832 where: short stacking energy: -207.125 Base-Backbone interact. energy: -0.342 local terms energy: -479.814526 where: bonds (distance) C4'-P energy: -149.353 bonds (distance) P-C4' energy: -162.977 flat angles C4'-P-C4' energy: -120.913 flat angles P-C4'-P energy: -55.552 tors. eta vs tors. theta energy: 8.980 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: 2 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -670.127503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.127503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.127503 (E_RNA) where: Base-Base interactions energy: -230.886 where: short stacking energy: -207.392 Base-Backbone interact. energy: -0.531 local terms energy: -438.710361 where: bonds (distance) C4'-P energy: -127.434 bonds (distance) P-C4' energy: -131.419 flat angles C4'-P-C4' energy: -119.012 flat angles P-C4'-P energy: -77.424 tors. eta vs tors. theta energy: 16.578 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: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -638.230610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.230610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.230610 (E_RNA) where: Base-Base interactions energy: -258.288 where: short stacking energy: -193.505 Base-Backbone interact. energy: 2.039 local terms energy: -381.982287 where: bonds (distance) C4'-P energy: -86.123 bonds (distance) P-C4' energy: -136.867 flat angles C4'-P-C4' energy: -124.587 flat angles P-C4'-P energy: -56.946 tors. eta vs tors. theta energy: 22.540 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: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2240.983769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.983769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.983769 (E_RNA) where: Base-Base interactions energy: -1475.392 where: short stacking energy: -660.192 Base-Backbone interact. energy: -1.862 local terms energy: -763.730492 where: bonds (distance) C4'-P energy: -166.977 bonds (distance) P-C4' energy: -161.406 flat angles C4'-P-C4' energy: -171.290 flat angles P-C4'-P energy: -104.781 tors. eta vs tors. theta energy: -159.278 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: 7 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -1809.209557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.209557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.209557 (E_RNA) where: Base-Base interactions energy: -1092.629 where: short stacking energy: -557.275 Base-Backbone interact. energy: -4.019 local terms energy: -712.561524 where: bonds (distance) C4'-P energy: -150.542 bonds (distance) P-C4' energy: -151.569 flat angles C4'-P-C4' energy: -170.863 flat angles P-C4'-P energy: -100.764 tors. eta vs tors. theta energy: -138.824 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: 8 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -1563.970073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.970073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.970073 (E_RNA) where: Base-Base interactions energy: -921.894 where: short stacking energy: -507.716 Base-Backbone interact. energy: -1.134 local terms energy: -640.942246 where: bonds (distance) C4'-P energy: -141.893 bonds (distance) P-C4' energy: -151.452 flat angles C4'-P-C4' energy: -137.246 flat angles P-C4'-P energy: -99.353 tors. eta vs tors. theta energy: -110.998 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: 1 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -1169.353282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.353282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.353282 (E_RNA) where: Base-Base interactions energy: -613.066 where: short stacking energy: -379.401 Base-Backbone interact. energy: -3.543 local terms energy: -552.744375 where: bonds (distance) C4'-P energy: -142.382 bonds (distance) P-C4' energy: -144.332 flat angles C4'-P-C4' energy: -146.330 flat angles P-C4'-P energy: -72.214 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -1002.628284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.628284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.628284 (E_RNA) where: Base-Base interactions energy: -496.820 where: short stacking energy: -315.429 Base-Backbone interact. energy: 4.427 local terms energy: -510.234632 where: bonds (distance) C4'-P energy: -157.555 bonds (distance) P-C4' energy: -142.779 flat angles C4'-P-C4' energy: -123.704 flat angles P-C4'-P energy: -57.543 tors. eta vs tors. theta energy: -28.653 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: 3 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -732.803574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.803574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.803574 (E_RNA) where: Base-Base interactions energy: -284.133 where: short stacking energy: -193.863 Base-Backbone interact. energy: -0.200 local terms energy: -448.470561 where: bonds (distance) C4'-P energy: -134.151 bonds (distance) P-C4' energy: -149.625 flat angles C4'-P-C4' energy: -113.083 flat angles P-C4'-P energy: -82.859 tors. eta vs tors. theta energy: 31.247 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: 2 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -641.815221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.815221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.815221 (E_RNA) where: Base-Base interactions energy: -228.982 where: short stacking energy: -214.996 Base-Backbone interact. energy: 8.504 local terms energy: -421.337481 where: bonds (distance) C4'-P energy: -123.673 bonds (distance) P-C4' energy: -144.539 flat angles C4'-P-C4' energy: -105.356 flat angles P-C4'-P energy: -75.609 tors. eta vs tors. theta energy: 27.840 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: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -617.976242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.976242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.976242 (E_RNA) where: Base-Base interactions energy: -254.929 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.993 local terms energy: -362.054142 where: bonds (distance) C4'-P energy: -123.534 bonds (distance) P-C4' energy: -132.256 flat angles C4'-P-C4' energy: -108.716 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: 46.616 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: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2226.328070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.328070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.328070 (E_RNA) where: Base-Base interactions energy: -1458.671 where: short stacking energy: -647.138 Base-Backbone interact. energy: -1.647 local terms energy: -766.009926 where: bonds (distance) C4'-P energy: -166.839 bonds (distance) P-C4' energy: -167.217 flat angles C4'-P-C4' energy: -161.494 flat angles P-C4'-P energy: -101.956 tors. eta vs tors. theta energy: -168.504 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: 7 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -1801.461195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.461195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.461195 (E_RNA) where: Base-Base interactions energy: -1061.794 where: short stacking energy: -547.846 Base-Backbone interact. energy: -5.150 local terms energy: -734.516709 where: bonds (distance) C4'-P energy: -161.559 bonds (distance) P-C4' energy: -159.344 flat angles C4'-P-C4' energy: -164.069 flat angles P-C4'-P energy: -107.649 tors. eta vs tors. theta energy: -141.897 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: 8 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -1574.458718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.458718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.458718 (E_RNA) where: Base-Base interactions energy: -906.544 where: short stacking energy: -503.175 Base-Backbone interact. energy: -0.865 local terms energy: -667.048954 where: bonds (distance) C4'-P energy: -149.787 bonds (distance) P-C4' energy: -155.255 flat angles C4'-P-C4' energy: -140.297 flat angles P-C4'-P energy: -112.313 tors. eta vs tors. theta energy: -109.398 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: 1 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -1154.948321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.948321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.948321 (E_RNA) where: Base-Base interactions energy: -553.925 where: short stacking energy: -333.907 Base-Backbone interact. energy: -1.018 local terms energy: -600.005049 where: bonds (distance) C4'-P energy: -141.893 bonds (distance) P-C4' energy: -161.247 flat angles C4'-P-C4' energy: -153.165 flat angles P-C4'-P energy: -101.577 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -1009.924728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.924728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.924728 (E_RNA) where: Base-Base interactions energy: -480.989 where: short stacking energy: -292.923 Base-Backbone interact. energy: -3.998 local terms energy: -524.937266 where: bonds (distance) C4'-P energy: -129.699 bonds (distance) P-C4' energy: -148.405 flat angles C4'-P-C4' energy: -142.482 flat angles P-C4'-P energy: -75.469 tors. eta vs tors. theta energy: -28.882 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: 3 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -763.865767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.865767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.865767 (E_RNA) where: Base-Base interactions energy: -297.137 where: short stacking energy: -201.587 Base-Backbone interact. energy: -3.478 local terms energy: -463.251337 where: bonds (distance) C4'-P energy: -125.430 bonds (distance) P-C4' energy: -160.716 flat angles C4'-P-C4' energy: -114.952 flat angles P-C4'-P energy: -85.222 tors. eta vs tors. theta energy: 23.068 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: 2 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -667.724066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.724066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.724066 (E_RNA) where: Base-Base interactions energy: -243.730 where: short stacking energy: -200.424 Base-Backbone interact. energy: 7.032 local terms energy: -431.026037 where: bonds (distance) C4'-P energy: -132.210 bonds (distance) P-C4' energy: -130.785 flat angles C4'-P-C4' energy: -111.462 flat angles P-C4'-P energy: -74.235 tors. eta vs tors. theta energy: 17.666 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: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -617.551685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.551685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.551685 (E_RNA) where: Base-Base interactions energy: -230.821 where: short stacking energy: -156.025 Base-Backbone interact. energy: 2.092 local terms energy: -388.822831 where: bonds (distance) C4'-P energy: -118.723 bonds (distance) P-C4' energy: -152.207 flat angles C4'-P-C4' energy: -102.881 flat angles P-C4'-P energy: -56.095 tors. eta vs tors. theta energy: 41.084 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: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2235.823931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.823931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.823931 (E_RNA) where: Base-Base interactions energy: -1478.726 where: short stacking energy: -666.359 Base-Backbone interact. energy: -3.821 local terms energy: -753.276815 where: bonds (distance) C4'-P energy: -156.622 bonds (distance) P-C4' energy: -156.690 flat angles C4'-P-C4' energy: -180.370 flat angles P-C4'-P energy: -100.994 tors. eta vs tors. theta energy: -158.602 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: 7 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -1798.000391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.000391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.000391 (E_RNA) where: Base-Base interactions energy: -1128.860 where: short stacking energy: -578.068 Base-Backbone interact. energy: -3.113 local terms energy: -666.027707 where: bonds (distance) C4'-P energy: -142.159 bonds (distance) P-C4' energy: -172.935 flat angles C4'-P-C4' energy: -141.164 flat angles P-C4'-P energy: -87.514 tors. eta vs tors. theta energy: -122.255 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: 8 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -1572.493158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.493158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.493158 (E_RNA) where: Base-Base interactions energy: -890.585 where: short stacking energy: -467.309 Base-Backbone interact. energy: 0.046 local terms energy: -681.954473 where: bonds (distance) C4'-P energy: -152.812 bonds (distance) P-C4' energy: -171.322 flat angles C4'-P-C4' energy: -153.173 flat angles P-C4'-P energy: -83.567 tors. eta vs tors. theta energy: -121.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -1218.694915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.694915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.694915 (E_RNA) where: Base-Base interactions energy: -643.365 where: short stacking energy: -373.900 Base-Backbone interact. energy: -1.312 local terms energy: -574.017464 where: bonds (distance) C4'-P energy: -120.113 bonds (distance) P-C4' energy: -164.766 flat angles C4'-P-C4' energy: -142.951 flat angles P-C4'-P energy: -94.095 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -1017.978857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.978857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.978857 (E_RNA) where: Base-Base interactions energy: -486.721 where: short stacking energy: -311.794 Base-Backbone interact. energy: -3.233 local terms energy: -528.024548 where: bonds (distance) C4'-P energy: -134.862 bonds (distance) P-C4' energy: -151.231 flat angles C4'-P-C4' energy: -130.267 flat angles P-C4'-P energy: -65.435 tors. eta vs tors. theta energy: -46.230 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: 3 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -772.117588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.117588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.117588 (E_RNA) where: Base-Base interactions energy: -321.910 where: short stacking energy: -232.721 Base-Backbone interact. energy: 5.240 local terms energy: -455.447514 where: bonds (distance) C4'-P energy: -133.502 bonds (distance) P-C4' energy: -144.090 flat angles C4'-P-C4' energy: -132.729 flat angles P-C4'-P energy: -51.025 tors. eta vs tors. theta energy: 5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -707.935593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.935593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.935593 (E_RNA) where: Base-Base interactions energy: -276.079 where: short stacking energy: -187.155 Base-Backbone interact. energy: -2.267 local terms energy: -429.590105 where: bonds (distance) C4'-P energy: -132.379 bonds (distance) P-C4' energy: -132.661 flat angles C4'-P-C4' energy: -107.138 flat angles P-C4'-P energy: -71.643 tors. eta vs tors. theta energy: 14.231 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: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -593.748521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.748521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.748521 (E_RNA) where: Base-Base interactions energy: -221.026 where: short stacking energy: -184.759 Base-Backbone interact. energy: 4.754 local terms energy: -377.476878 where: bonds (distance) C4'-P energy: -109.935 bonds (distance) P-C4' energy: -114.809 flat angles C4'-P-C4' energy: -122.985 flat angles P-C4'-P energy: -59.886 tors. eta vs tors. theta energy: 30.139 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: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2236.355884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.355884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.355884 (E_RNA) where: Base-Base interactions energy: -1475.370 where: short stacking energy: -653.773 Base-Backbone interact. energy: -4.908 local terms energy: -756.077336 where: bonds (distance) C4'-P energy: -154.647 bonds (distance) P-C4' energy: -162.675 flat angles C4'-P-C4' energy: -172.029 flat angles P-C4'-P energy: -96.561 tors. eta vs tors. theta energy: -170.166 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: 7 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -1833.882873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.882873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.882873 (E_RNA) where: Base-Base interactions energy: -1125.536 where: short stacking energy: -573.544 Base-Backbone interact. energy: -1.370 local terms energy: -706.977511 where: bonds (distance) C4'-P energy: -156.730 bonds (distance) P-C4' energy: -139.212 flat angles C4'-P-C4' energy: -169.081 flat angles P-C4'-P energy: -98.391 tors. eta vs tors. theta energy: -143.563 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: 8 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -1642.923362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.923362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.923362 (E_RNA) where: Base-Base interactions energy: -951.036 where: short stacking energy: -524.964 Base-Backbone interact. energy: 0.532 local terms energy: -692.419736 where: bonds (distance) C4'-P energy: -143.792 bonds (distance) P-C4' energy: -150.865 flat angles C4'-P-C4' energy: -154.601 flat angles P-C4'-P energy: -98.476 tors. eta vs tors. theta energy: -144.685 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: 1 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -1184.635294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.635294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.635294 (E_RNA) where: Base-Base interactions energy: -611.806 where: short stacking energy: -364.092 Base-Backbone interact. energy: -2.494 local terms energy: -570.335390 where: bonds (distance) C4'-P energy: -137.730 bonds (distance) P-C4' energy: -159.453 flat angles C4'-P-C4' energy: -117.098 flat angles P-C4'-P energy: -98.088 tors. eta vs tors. theta energy: -57.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -1024.204595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.204595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.204595 (E_RNA) where: Base-Base interactions energy: -462.899 where: short stacking energy: -284.331 Base-Backbone interact. energy: -1.284 local terms energy: -560.022093 where: bonds (distance) C4'-P energy: -155.736 bonds (distance) P-C4' energy: -133.784 flat angles C4'-P-C4' energy: -140.320 flat angles P-C4'-P energy: -86.133 tors. eta vs tors. theta energy: -44.049 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -768.561872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.561872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.561872 (E_RNA) where: Base-Base interactions energy: -317.894 where: short stacking energy: -222.025 Base-Backbone interact. energy: 16.960 local terms energy: -467.627319 where: bonds (distance) C4'-P energy: -132.027 bonds (distance) P-C4' energy: -139.054 flat angles C4'-P-C4' energy: -115.269 flat angles P-C4'-P energy: -81.662 tors. eta vs tors. theta energy: 0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -664.365105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.365105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.365105 (E_RNA) where: Base-Base interactions energy: -270.787 where: short stacking energy: -186.375 Base-Backbone interact. energy: 3.805 local terms energy: -397.383603 where: bonds (distance) C4'-P energy: -128.304 bonds (distance) P-C4' energy: -131.727 flat angles C4'-P-C4' energy: -112.045 flat angles P-C4'-P energy: -52.891 tors. eta vs tors. theta energy: 27.584 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: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -599.875219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.875219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.875219 (E_RNA) where: Base-Base interactions energy: -197.815 where: short stacking energy: -151.152 Base-Backbone interact. energy: 1.708 local terms energy: -403.768222 where: bonds (distance) C4'-P energy: -118.115 bonds (distance) P-C4' energy: -127.239 flat angles C4'-P-C4' energy: -111.898 flat angles P-C4'-P energy: -66.827 tors. eta vs tors. theta energy: 20.309 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: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2169.273574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.273574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.273574 (E_RNA) where: Base-Base interactions energy: -1395.422 where: short stacking energy: -632.700 Base-Backbone interact. energy: 0.148 local terms energy: -774.000363 where: bonds (distance) C4'-P energy: -159.159 bonds (distance) P-C4' energy: -167.075 flat angles C4'-P-C4' energy: -172.461 flat angles P-C4'-P energy: -119.385 tors. eta vs tors. theta energy: -155.921 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: 7 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -1843.852467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.852467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.852467 (E_RNA) where: Base-Base interactions energy: -1095.352 where: short stacking energy: -563.467 Base-Backbone interact. energy: -4.680 local terms energy: -743.821140 where: bonds (distance) C4'-P energy: -158.592 bonds (distance) P-C4' energy: -162.194 flat angles C4'-P-C4' energy: -168.374 flat angles P-C4'-P energy: -116.919 tors. eta vs tors. theta energy: -137.742 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: 8 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -1636.853928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.853928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.853928 (E_RNA) where: Base-Base interactions energy: -949.003 where: short stacking energy: -523.607 Base-Backbone interact. energy: -0.934 local terms energy: -686.917351 where: bonds (distance) C4'-P energy: -141.696 bonds (distance) P-C4' energy: -154.472 flat angles C4'-P-C4' energy: -166.293 flat angles P-C4'-P energy: -92.351 tors. eta vs tors. theta energy: -132.105 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: 1 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -1186.222521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.222521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.222521 (E_RNA) where: Base-Base interactions energy: -599.655 where: short stacking energy: -356.452 Base-Backbone interact. energy: -1.178 local terms energy: -585.389955 where: bonds (distance) C4'-P energy: -146.542 bonds (distance) P-C4' energy: -141.671 flat angles C4'-P-C4' energy: -143.154 flat angles P-C4'-P energy: -100.498 tors. eta vs tors. theta energy: -53.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -996.976915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.976915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.976915 (E_RNA) where: Base-Base interactions energy: -473.517 where: short stacking energy: -302.845 Base-Backbone interact. energy: -2.529 local terms energy: -520.931690 where: bonds (distance) C4'-P energy: -132.570 bonds (distance) P-C4' energy: -142.950 flat angles C4'-P-C4' energy: -117.212 flat angles P-C4'-P energy: -85.305 tors. eta vs tors. theta energy: -42.895 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: 3 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -748.900135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.900135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.900135 (E_RNA) where: Base-Base interactions energy: -279.643 where: short stacking energy: -202.194 Base-Backbone interact. energy: 7.743 local terms energy: -476.999423 where: bonds (distance) C4'-P energy: -129.742 bonds (distance) P-C4' energy: -152.462 flat angles C4'-P-C4' energy: -134.340 flat angles P-C4'-P energy: -68.620 tors. eta vs tors. theta energy: 8.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -682.367166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.367166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.367166 (E_RNA) where: Base-Base interactions energy: -261.528 where: short stacking energy: -180.463 Base-Backbone interact. energy: 3.721 local terms energy: -424.559492 where: bonds (distance) C4'-P energy: -125.412 bonds (distance) P-C4' energy: -144.301 flat angles C4'-P-C4' energy: -111.098 flat angles P-C4'-P energy: -75.483 tors. eta vs tors. theta energy: 31.734 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: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -557.255994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.255994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.255994 (E_RNA) where: Base-Base interactions energy: -164.297 where: short stacking energy: -131.475 Base-Backbone interact. energy: 2.142 local terms energy: -395.100710 where: bonds (distance) C4'-P energy: -122.388 bonds (distance) P-C4' energy: -127.890 flat angles C4'-P-C4' energy: -113.515 flat angles P-C4'-P energy: -71.626 tors. eta vs tors. theta energy: 40.317 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: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2154.845525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.845525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.845525 (E_RNA) where: Base-Base interactions energy: -1422.172 where: short stacking energy: -622.929 Base-Backbone interact. energy: -6.737 local terms energy: -725.936261 where: bonds (distance) C4'-P energy: -152.945 bonds (distance) P-C4' energy: -141.384 flat angles C4'-P-C4' energy: -184.826 flat angles P-C4'-P energy: -95.457 tors. eta vs tors. theta energy: -151.324 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: 7 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -1768.503008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.503008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.503008 (E_RNA) where: Base-Base interactions energy: -1065.808 where: short stacking energy: -531.554 Base-Backbone interact. energy: -1.642 local terms energy: -701.052844 where: bonds (distance) C4'-P energy: -150.471 bonds (distance) P-C4' energy: -160.001 flat angles C4'-P-C4' energy: -155.636 flat angles P-C4'-P energy: -111.178 tors. eta vs tors. theta energy: -123.767 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: 8 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -1623.913452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.913452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.913452 (E_RNA) where: Base-Base interactions energy: -920.918 where: short stacking energy: -510.099 Base-Backbone interact. energy: 1.000 local terms energy: -703.995561 where: bonds (distance) C4'-P energy: -157.812 bonds (distance) P-C4' energy: -149.404 flat angles C4'-P-C4' energy: -163.006 flat angles P-C4'-P energy: -92.616 tors. eta vs tors. theta energy: -141.158 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: 1 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -1226.810772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.810772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.810772 (E_RNA) where: Base-Base interactions energy: -644.916 where: short stacking energy: -403.899 Base-Backbone interact. energy: -0.551 local terms energy: -581.343913 where: bonds (distance) C4'-P energy: -143.268 bonds (distance) P-C4' energy: -153.601 flat angles C4'-P-C4' energy: -135.722 flat angles P-C4'-P energy: -95.680 tors. eta vs tors. theta energy: -53.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -1010.883776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.883776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.883776 (E_RNA) where: Base-Base interactions energy: -459.246 where: short stacking energy: -303.661 Base-Backbone interact. energy: 2.038 local terms energy: -553.675840 where: bonds (distance) C4'-P energy: -131.680 bonds (distance) P-C4' energy: -166.232 flat angles C4'-P-C4' energy: -136.001 flat angles P-C4'-P energy: -83.272 tors. eta vs tors. theta energy: -36.491 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: 3 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -788.716879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.716879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.716879 (E_RNA) where: Base-Base interactions energy: -334.800 where: short stacking energy: -224.091 Base-Backbone interact. energy: -2.822 local terms energy: -451.095442 where: bonds (distance) C4'-P energy: -140.590 bonds (distance) P-C4' energy: -114.243 flat angles C4'-P-C4' energy: -122.212 flat angles P-C4'-P energy: -73.740 tors. eta vs tors. theta energy: -0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -702.234840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.234840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.234840 (E_RNA) where: Base-Base interactions energy: -267.995 where: short stacking energy: -195.911 Base-Backbone interact. energy: -1.298 local terms energy: -432.942181 where: bonds (distance) C4'-P energy: -128.058 bonds (distance) P-C4' energy: -137.578 flat angles C4'-P-C4' energy: -132.374 flat angles P-C4'-P energy: -64.532 tors. eta vs tors. theta energy: 29.599 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: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -557.443122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.443122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.443122 (E_RNA) where: Base-Base interactions energy: -185.028 where: short stacking energy: -153.236 Base-Backbone interact. energy: 5.439 local terms energy: -377.853383 where: bonds (distance) C4'-P energy: -131.026 bonds (distance) P-C4' energy: -109.486 flat angles C4'-P-C4' energy: -106.322 flat angles P-C4'-P energy: -50.844 tors. eta vs tors. theta energy: 19.825 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: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2169.967119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.967119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.967119 (E_RNA) where: Base-Base interactions energy: -1421.445 where: short stacking energy: -615.355 Base-Backbone interact. energy: -7.375 local terms energy: -741.147213 where: bonds (distance) C4'-P energy: -136.323 bonds (distance) P-C4' energy: -170.977 flat angles C4'-P-C4' energy: -175.560 flat angles P-C4'-P energy: -107.456 tors. eta vs tors. theta energy: -150.830 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: 7 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -1763.005991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.005991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.005991 (E_RNA) where: Base-Base interactions energy: -1062.841 where: short stacking energy: -531.433 Base-Backbone interact. energy: -3.451 local terms energy: -696.713981 where: bonds (distance) C4'-P energy: -145.658 bonds (distance) P-C4' energy: -154.666 flat angles C4'-P-C4' energy: -166.555 flat angles P-C4'-P energy: -102.887 tors. eta vs tors. theta energy: -126.949 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: 8 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -1607.740828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.740828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.740828 (E_RNA) where: Base-Base interactions energy: -915.420 where: short stacking energy: -530.622 Base-Backbone interact. energy: 1.302 local terms energy: -693.622313 where: bonds (distance) C4'-P energy: -144.968 bonds (distance) P-C4' energy: -140.384 flat angles C4'-P-C4' energy: -167.332 flat angles P-C4'-P energy: -103.555 tors. eta vs tors. theta energy: -137.384 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: 1 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -1212.824839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.824839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.824839 (E_RNA) where: Base-Base interactions energy: -633.468 where: short stacking energy: -387.669 Base-Backbone interact. energy: -0.623 local terms energy: -578.734305 where: bonds (distance) C4'-P energy: -157.052 bonds (distance) P-C4' energy: -140.816 flat angles C4'-P-C4' energy: -143.342 flat angles P-C4'-P energy: -80.605 tors. eta vs tors. theta energy: -56.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -1014.161549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.161549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.161549 (E_RNA) where: Base-Base interactions energy: -521.749 where: short stacking energy: -325.246 Base-Backbone interact. energy: 0.102 local terms energy: -492.514457 where: bonds (distance) C4'-P energy: -141.118 bonds (distance) P-C4' energy: -119.857 flat angles C4'-P-C4' energy: -144.774 flat angles P-C4'-P energy: -61.335 tors. eta vs tors. theta energy: -25.430 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: 3 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -742.097722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.097722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.097722 (E_RNA) where: Base-Base interactions energy: -306.452 where: short stacking energy: -216.420 Base-Backbone interact. energy: 4.616 local terms energy: -440.261628 where: bonds (distance) C4'-P energy: -124.840 bonds (distance) P-C4' energy: -141.503 flat angles C4'-P-C4' energy: -105.720 flat angles P-C4'-P energy: -68.586 tors. eta vs tors. theta energy: 0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -651.826985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.826985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.826985 (E_RNA) where: Base-Base interactions energy: -239.124 where: short stacking energy: -174.120 Base-Backbone interact. energy: -0.409 local terms energy: -412.293718 where: bonds (distance) C4'-P energy: -117.096 bonds (distance) P-C4' energy: -146.339 flat angles C4'-P-C4' energy: -117.936 flat angles P-C4'-P energy: -67.389 tors. eta vs tors. theta energy: 36.467 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: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -562.149403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.149403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.149403 (E_RNA) where: Base-Base interactions energy: -188.056 where: short stacking energy: -174.102 Base-Backbone interact. energy: -2.743 local terms energy: -371.350350 where: bonds (distance) C4'-P energy: -130.490 bonds (distance) P-C4' energy: -122.189 flat angles C4'-P-C4' energy: -107.448 flat angles P-C4'-P energy: -47.942 tors. eta vs tors. theta energy: 36.719 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: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2151.914285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.914285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.914285 (E_RNA) where: Base-Base interactions energy: -1399.121 where: short stacking energy: -615.843 Base-Backbone interact. energy: -4.088 local terms energy: -748.704743 where: bonds (distance) C4'-P energy: -165.256 bonds (distance) P-C4' energy: -151.364 flat angles C4'-P-C4' energy: -168.353 flat angles P-C4'-P energy: -105.430 tors. eta vs tors. theta energy: -158.301 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: 7 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -1760.255073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.255073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.255073 (E_RNA) where: Base-Base interactions energy: -1101.964 where: short stacking energy: -501.822 Base-Backbone interact. energy: -5.993 local terms energy: -652.297934 where: bonds (distance) C4'-P energy: -138.556 bonds (distance) P-C4' energy: -146.277 flat angles C4'-P-C4' energy: -145.087 flat angles P-C4'-P energy: -104.208 tors. eta vs tors. theta energy: -118.170 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: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -1557.501469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.501469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.501469 (E_RNA) where: Base-Base interactions energy: -903.274 where: short stacking energy: -515.175 Base-Backbone interact. energy: -2.496 local terms energy: -651.731287 where: bonds (distance) C4'-P energy: -135.173 bonds (distance) P-C4' energy: -137.356 flat angles C4'-P-C4' energy: -164.269 flat angles P-C4'-P energy: -101.489 tors. eta vs tors. theta energy: -113.445 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: 1 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -1188.075169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.075169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.075169 (E_RNA) where: Base-Base interactions energy: -609.734 where: short stacking energy: -364.016 Base-Backbone interact. energy: 3.313 local terms energy: -581.653775 where: bonds (distance) C4'-P energy: -159.993 bonds (distance) P-C4' energy: -154.951 flat angles C4'-P-C4' energy: -130.216 flat angles P-C4'-P energy: -81.924 tors. eta vs tors. theta energy: -54.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -1016.439241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.439241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.439241 (E_RNA) where: Base-Base interactions energy: -459.389 where: short stacking energy: -278.914 Base-Backbone interact. energy: -1.762 local terms energy: -555.288089 where: bonds (distance) C4'-P energy: -144.627 bonds (distance) P-C4' energy: -149.787 flat angles C4'-P-C4' energy: -138.175 flat angles P-C4'-P energy: -84.527 tors. eta vs tors. theta energy: -38.171 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: 5 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -760.272278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.272278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.272278 (E_RNA) where: Base-Base interactions energy: -301.593 where: short stacking energy: -235.589 Base-Backbone interact. energy: 4.416 local terms energy: -463.095497 where: bonds (distance) C4'-P energy: -133.700 bonds (distance) P-C4' energy: -137.947 flat angles C4'-P-C4' energy: -139.457 flat angles P-C4'-P energy: -49.798 tors. eta vs tors. theta energy: -2.193 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: 3 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -705.882523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.882523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.882523 (E_RNA) where: Base-Base interactions energy: -290.394 where: short stacking energy: -215.147 Base-Backbone interact. energy: 3.124 local terms energy: -418.612681 where: bonds (distance) C4'-P energy: -123.452 bonds (distance) P-C4' energy: -124.664 flat angles C4'-P-C4' energy: -115.200 flat angles P-C4'-P energy: -63.086 tors. eta vs tors. theta energy: 7.790 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: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -561.695468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.695468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.695468 (E_RNA) where: Base-Base interactions energy: -179.976 where: short stacking energy: -141.669 Base-Backbone interact. energy: -3.550 local terms energy: -378.169507 where: bonds (distance) C4'-P energy: -124.575 bonds (distance) P-C4' energy: -127.564 flat angles C4'-P-C4' energy: -105.510 flat angles P-C4'-P energy: -63.315 tors. eta vs tors. theta energy: 42.794 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: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2132.892234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.892234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.892234 (E_RNA) where: Base-Base interactions energy: -1376.907 where: short stacking energy: -594.161 Base-Backbone interact. energy: -6.385 local terms energy: -749.600491 where: bonds (distance) C4'-P energy: -174.372 bonds (distance) P-C4' energy: -163.988 flat angles C4'-P-C4' energy: -162.025 flat angles P-C4'-P energy: -101.600 tors. eta vs tors. theta energy: -147.615 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: 7 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -1875.206420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.206420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.206420 (E_RNA) where: Base-Base interactions energy: -1191.104 where: short stacking energy: -573.858 Base-Backbone interact. energy: -0.731 local terms energy: -683.370827 where: bonds (distance) C4'-P energy: -130.323 bonds (distance) P-C4' energy: -149.750 flat angles C4'-P-C4' energy: -158.658 flat angles P-C4'-P energy: -109.146 tors. eta vs tors. theta energy: -135.494 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: 8 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -1594.619879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.619879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.619879 (E_RNA) where: Base-Base interactions energy: -904.512 where: short stacking energy: -505.012 Base-Backbone interact. energy: 1.352 local terms energy: -691.460137 where: bonds (distance) C4'-P energy: -152.322 bonds (distance) P-C4' energy: -153.445 flat angles C4'-P-C4' energy: -175.923 flat angles P-C4'-P energy: -96.611 tors. eta vs tors. theta energy: -113.160 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: 1 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -1187.259008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.259008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.259008 (E_RNA) where: Base-Base interactions energy: -636.992 where: short stacking energy: -370.411 Base-Backbone interact. energy: -0.782 local terms energy: -549.485152 where: bonds (distance) C4'-P energy: -150.823 bonds (distance) P-C4' energy: -138.273 flat angles C4'-P-C4' energy: -143.730 flat angles P-C4'-P energy: -85.259 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -1054.324905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.324905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.324905 (E_RNA) where: Base-Base interactions energy: -515.046 where: short stacking energy: -312.683 Base-Backbone interact. energy: -4.256 local terms energy: -535.022952 where: bonds (distance) C4'-P energy: -135.196 bonds (distance) P-C4' energy: -133.257 flat angles C4'-P-C4' energy: -119.213 flat angles P-C4'-P energy: -100.459 tors. eta vs tors. theta energy: -46.899 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: 5 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -751.628206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.628206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.628206 (E_RNA) where: Base-Base interactions energy: -292.972 where: short stacking energy: -225.750 Base-Backbone interact. energy: -0.292 local terms energy: -458.364102 where: bonds (distance) C4'-P energy: -132.170 bonds (distance) P-C4' energy: -154.012 flat angles C4'-P-C4' energy: -117.234 flat angles P-C4'-P energy: -66.781 tors. eta vs tors. theta energy: 11.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -682.856187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.856187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.856187 (E_RNA) where: Base-Base interactions energy: -282.156 where: short stacking energy: -202.524 Base-Backbone interact. energy: 2.646 local terms energy: -403.345529 where: bonds (distance) C4'-P energy: -133.782 bonds (distance) P-C4' energy: -124.200 flat angles C4'-P-C4' energy: -96.997 flat angles P-C4'-P energy: -76.439 tors. eta vs tors. theta energy: 28.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -592.333187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.333187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.333187 (E_RNA) where: Base-Base interactions energy: -216.409 where: short stacking energy: -188.510 Base-Backbone interact. energy: -2.993 local terms energy: -372.930872 where: bonds (distance) C4'-P energy: -128.214 bonds (distance) P-C4' energy: -102.514 flat angles C4'-P-C4' energy: -96.274 flat angles P-C4'-P energy: -78.697 tors. eta vs tors. theta energy: 32.767 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: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2137.175103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.175103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.175103 (E_RNA) where: Base-Base interactions energy: -1353.845 where: short stacking energy: -612.523 Base-Backbone interact. energy: -3.403 local terms energy: -779.926432 where: bonds (distance) C4'-P energy: -172.878 bonds (distance) P-C4' energy: -176.503 flat angles C4'-P-C4' energy: -171.632 flat angles P-C4'-P energy: -100.607 tors. eta vs tors. theta energy: -158.307 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: 7 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -1830.040134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.040134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.040134 (E_RNA) where: Base-Base interactions energy: -1105.515 where: short stacking energy: -533.211 Base-Backbone interact. energy: -2.746 local terms energy: -721.778766 where: bonds (distance) C4'-P energy: -163.369 bonds (distance) P-C4' energy: -147.386 flat angles C4'-P-C4' energy: -168.773 flat angles P-C4'-P energy: -106.353 tors. eta vs tors. theta energy: -135.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -1640.917771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.917771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.917771 (E_RNA) where: Base-Base interactions energy: -928.557 where: short stacking energy: -528.718 Base-Backbone interact. energy: -1.499 local terms energy: -710.862463 where: bonds (distance) C4'-P energy: -157.194 bonds (distance) P-C4' energy: -158.983 flat angles C4'-P-C4' energy: -146.067 flat angles P-C4'-P energy: -117.881 tors. eta vs tors. theta energy: -130.737 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: 1 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -1224.077748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.077748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.077748 (E_RNA) where: Base-Base interactions energy: -658.213 where: short stacking energy: -399.434 Base-Backbone interact. energy: 1.172 local terms energy: -567.036271 where: bonds (distance) C4'-P energy: -139.150 bonds (distance) P-C4' energy: -131.571 flat angles C4'-P-C4' energy: -143.335 flat angles P-C4'-P energy: -87.663 tors. eta vs tors. theta energy: -65.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -1020.190486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.190486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.190486 (E_RNA) where: Base-Base interactions energy: -462.559 where: short stacking energy: -300.827 Base-Backbone interact. energy: -2.718 local terms energy: -554.913741 where: bonds (distance) C4'-P energy: -144.717 bonds (distance) P-C4' energy: -153.177 flat angles C4'-P-C4' energy: -124.999 flat angles P-C4'-P energy: -93.622 tors. eta vs tors. theta energy: -38.399 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: 5 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -803.607519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.607519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.607519 (E_RNA) where: Base-Base interactions energy: -309.863 where: short stacking energy: -234.574 Base-Backbone interact. energy: -0.893 local terms energy: -492.851137 where: bonds (distance) C4'-P energy: -124.937 bonds (distance) P-C4' energy: -155.035 flat angles C4'-P-C4' energy: -125.532 flat angles P-C4'-P energy: -71.706 tors. eta vs tors. theta energy: -15.640 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: 3 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -677.262506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.262506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.262506 (E_RNA) where: Base-Base interactions energy: -239.594 where: short stacking energy: -181.348 Base-Backbone interact. energy: 1.998 local terms energy: -439.666285 where: bonds (distance) C4'-P energy: -138.807 bonds (distance) P-C4' energy: -146.436 flat angles C4'-P-C4' energy: -127.730 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: 18.817 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: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -539.974427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.974427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.974427 (E_RNA) where: Base-Base interactions energy: -161.887 where: short stacking energy: -123.027 Base-Backbone interact. energy: 3.281 local terms energy: -381.368638 where: bonds (distance) C4'-P energy: -133.342 bonds (distance) P-C4' energy: -124.306 flat angles C4'-P-C4' energy: -93.292 flat angles P-C4'-P energy: -71.488 tors. eta vs tors. theta energy: 41.060 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: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2166.072857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.072857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.072857 (E_RNA) where: Base-Base interactions energy: -1394.133 where: short stacking energy: -660.969 Base-Backbone interact. energy: -2.629 local terms energy: -769.310373 where: bonds (distance) C4'-P energy: -159.108 bonds (distance) P-C4' energy: -171.178 flat angles C4'-P-C4' energy: -167.078 flat angles P-C4'-P energy: -98.502 tors. eta vs tors. theta energy: -173.444 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: 7 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -1756.385697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.385697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.385697 (E_RNA) where: Base-Base interactions energy: -1084.600 where: short stacking energy: -518.680 Base-Backbone interact. energy: -3.398 local terms energy: -668.387470 where: bonds (distance) C4'-P energy: -144.818 bonds (distance) P-C4' energy: -162.774 flat angles C4'-P-C4' energy: -148.663 flat angles P-C4'-P energy: -102.431 tors. eta vs tors. theta energy: -109.702 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: 8 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -1584.106303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.106303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.106303 (E_RNA) where: Base-Base interactions energy: -939.647 where: short stacking energy: -542.649 Base-Backbone interact. energy: 3.739 local terms energy: -648.198327 where: bonds (distance) C4'-P energy: -136.073 bonds (distance) P-C4' energy: -159.368 flat angles C4'-P-C4' energy: -141.750 flat angles P-C4'-P energy: -91.145 tors. eta vs tors. theta energy: -119.862 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: 1 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -1194.208218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.208218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.208218 (E_RNA) where: Base-Base interactions energy: -606.667 where: short stacking energy: -355.925 Base-Backbone interact. energy: 0.651 local terms energy: -588.192376 where: bonds (distance) C4'-P energy: -145.197 bonds (distance) P-C4' energy: -158.844 flat angles C4'-P-C4' energy: -136.022 flat angles P-C4'-P energy: -98.446 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -1038.428945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.428945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.428945 (E_RNA) where: Base-Base interactions energy: -471.485 where: short stacking energy: -301.189 Base-Backbone interact. energy: 2.482 local terms energy: -569.426416 where: bonds (distance) C4'-P energy: -135.754 bonds (distance) P-C4' energy: -157.900 flat angles C4'-P-C4' energy: -151.329 flat angles P-C4'-P energy: -88.372 tors. eta vs tors. theta energy: -36.071 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: 5 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -706.739941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.739941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.739941 (E_RNA) where: Base-Base interactions energy: -280.118 where: short stacking energy: -210.310 Base-Backbone interact. energy: 1.373 local terms energy: -427.995434 where: bonds (distance) C4'-P energy: -107.407 bonds (distance) P-C4' energy: -151.572 flat angles C4'-P-C4' energy: -131.411 flat angles P-C4'-P energy: -71.412 tors. eta vs tors. theta energy: 33.807 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: 3 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -676.607241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.607241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.607241 (E_RNA) where: Base-Base interactions energy: -271.008 where: short stacking energy: -191.770 Base-Backbone interact. energy: 4.399 local terms energy: -409.997753 where: bonds (distance) C4'-P energy: -109.097 bonds (distance) P-C4' energy: -154.272 flat angles C4'-P-C4' energy: -118.348 flat angles P-C4'-P energy: -60.988 tors. eta vs tors. theta energy: 32.707 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: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -576.507309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.507309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.507309 (E_RNA) where: Base-Base interactions energy: -212.450 where: short stacking energy: -173.926 Base-Backbone interact. energy: 3.862 local terms energy: -367.919589 where: bonds (distance) C4'-P energy: -121.120 bonds (distance) P-C4' energy: -121.826 flat angles C4'-P-C4' energy: -101.384 flat angles P-C4'-P energy: -61.106 tors. eta vs tors. theta energy: 37.515 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: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2135.828850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.828850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.828850 (E_RNA) where: Base-Base interactions energy: -1380.053 where: short stacking energy: -655.937 Base-Backbone interact. energy: -3.945 local terms energy: -751.830386 where: bonds (distance) C4'-P energy: -148.256 bonds (distance) P-C4' energy: -176.942 flat angles C4'-P-C4' energy: -162.944 flat angles P-C4'-P energy: -98.092 tors. eta vs tors. theta energy: -165.596 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: 7 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -1769.640213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.640213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.640213 (E_RNA) where: Base-Base interactions energy: -1090.621 where: short stacking energy: -534.425 Base-Backbone interact. energy: -7.200 local terms energy: -671.818911 where: bonds (distance) C4'-P energy: -137.117 bonds (distance) P-C4' energy: -157.627 flat angles C4'-P-C4' energy: -152.387 flat angles P-C4'-P energy: -105.859 tors. eta vs tors. theta energy: -118.828 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: 8 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -1607.879200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.879200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.879200 (E_RNA) where: Base-Base interactions energy: -927.367 where: short stacking energy: -526.125 Base-Backbone interact. energy: 0.875 local terms energy: -681.387688 where: bonds (distance) C4'-P energy: -141.969 bonds (distance) P-C4' energy: -160.662 flat angles C4'-P-C4' energy: -164.793 flat angles P-C4'-P energy: -89.054 tors. eta vs tors. theta energy: -124.909 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: 1 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -1176.191687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.191687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.191687 (E_RNA) where: Base-Base interactions energy: -618.124 where: short stacking energy: -373.474 Base-Backbone interact. energy: -0.724 local terms energy: -557.343030 where: bonds (distance) C4'-P energy: -135.251 bonds (distance) P-C4' energy: -154.726 flat angles C4'-P-C4' energy: -145.097 flat angles P-C4'-P energy: -83.185 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -1049.865711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.865711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.865711 (E_RNA) where: Base-Base interactions energy: -518.663 where: short stacking energy: -320.267 Base-Backbone interact. energy: -0.296 local terms energy: -530.906244 where: bonds (distance) C4'-P energy: -134.233 bonds (distance) P-C4' energy: -158.756 flat angles C4'-P-C4' energy: -130.768 flat angles P-C4'-P energy: -72.526 tors. eta vs tors. theta energy: -34.623 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: 5 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -756.250805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.250805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.250805 (E_RNA) where: Base-Base interactions energy: -284.633 where: short stacking energy: -218.336 Base-Backbone interact. energy: -1.705 local terms energy: -469.912530 where: bonds (distance) C4'-P energy: -128.422 bonds (distance) P-C4' energy: -148.030 flat angles C4'-P-C4' energy: -135.429 flat angles P-C4'-P energy: -74.414 tors. eta vs tors. theta energy: 16.382 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: 3 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -664.999593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.999593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.999593 (E_RNA) where: Base-Base interactions energy: -244.650 where: short stacking energy: -178.032 Base-Backbone interact. energy: -0.008 local terms energy: -420.340946 where: bonds (distance) C4'-P energy: -116.584 bonds (distance) P-C4' energy: -131.536 flat angles C4'-P-C4' energy: -136.289 flat angles P-C4'-P energy: -75.537 tors. eta vs tors. theta energy: 39.605 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: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -573.929428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.929428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.929428 (E_RNA) where: Base-Base interactions energy: -193.364 where: short stacking energy: -154.802 Base-Backbone interact. energy: 3.556 local terms energy: -384.121718 where: bonds (distance) C4'-P energy: -122.704 bonds (distance) P-C4' energy: -150.818 flat angles C4'-P-C4' energy: -87.296 flat angles P-C4'-P energy: -60.245 tors. eta vs tors. theta energy: 36.941 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: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2157.247375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.247375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.247375 (E_RNA) where: Base-Base interactions energy: -1398.375 where: short stacking energy: -634.742 Base-Backbone interact. energy: -4.934 local terms energy: -753.938538 where: bonds (distance) C4'-P energy: -158.974 bonds (distance) P-C4' energy: -156.978 flat angles C4'-P-C4' energy: -179.410 flat angles P-C4'-P energy: -98.915 tors. eta vs tors. theta energy: -159.662 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: 7 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -1832.613485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.613485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.613485 (E_RNA) where: Base-Base interactions energy: -1114.453 where: short stacking energy: -524.076 Base-Backbone interact. energy: -5.039 local terms energy: -713.121025 where: bonds (distance) C4'-P energy: -164.283 bonds (distance) P-C4' energy: -157.628 flat angles C4'-P-C4' energy: -157.076 flat angles P-C4'-P energy: -106.189 tors. eta vs tors. theta energy: -127.944 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: 8 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -1623.503092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.503092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.503092 (E_RNA) where: Base-Base interactions energy: -907.377 where: short stacking energy: -490.260 Base-Backbone interact. energy: -4.614 local terms energy: -711.511427 where: bonds (distance) C4'-P energy: -153.367 bonds (distance) P-C4' energy: -156.799 flat angles C4'-P-C4' energy: -168.951 flat angles P-C4'-P energy: -105.292 tors. eta vs tors. theta energy: -127.103 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: 1 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -1220.408919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.408919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.408919 (E_RNA) where: Base-Base interactions energy: -657.503 where: short stacking energy: -379.322 Base-Backbone interact. energy: 1.287 local terms energy: -564.192903 where: bonds (distance) C4'-P energy: -145.964 bonds (distance) P-C4' energy: -148.445 flat angles C4'-P-C4' energy: -125.082 flat angles P-C4'-P energy: -94.063 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -997.445602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.445602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.445602 (E_RNA) where: Base-Base interactions energy: -497.032 where: short stacking energy: -325.280 Base-Backbone interact. energy: -1.976 local terms energy: -498.437765 where: bonds (distance) C4'-P energy: -121.629 bonds (distance) P-C4' energy: -152.509 flat angles C4'-P-C4' energy: -115.579 flat angles P-C4'-P energy: -72.847 tors. eta vs tors. theta energy: -35.874 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: 5 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -750.078743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.078743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.078743 (E_RNA) where: Base-Base interactions energy: -291.569 where: short stacking energy: -234.592 Base-Backbone interact. energy: 9.413 local terms energy: -467.923281 where: bonds (distance) C4'-P energy: -114.890 bonds (distance) P-C4' energy: -148.266 flat angles C4'-P-C4' energy: -133.077 flat angles P-C4'-P energy: -77.629 tors. eta vs tors. theta energy: 5.938 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: 3 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -680.885737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.885737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.885737 (E_RNA) where: Base-Base interactions energy: -250.749 where: short stacking energy: -198.450 Base-Backbone interact. energy: -1.605 local terms energy: -428.531580 where: bonds (distance) C4'-P energy: -138.945 bonds (distance) P-C4' energy: -140.604 flat angles C4'-P-C4' energy: -114.765 flat angles P-C4'-P energy: -64.006 tors. eta vs tors. theta energy: 29.789 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: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -545.024867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.024867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.024867 (E_RNA) where: Base-Base interactions energy: -201.619 where: short stacking energy: -183.367 Base-Backbone interact. energy: 10.404 local terms energy: -353.810664 where: bonds (distance) C4'-P energy: -114.695 bonds (distance) P-C4' energy: -137.975 flat angles C4'-P-C4' energy: -100.073 flat angles P-C4'-P energy: -51.198 tors. eta vs tors. theta energy: 50.131 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: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2147.903536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.903536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.903536 (E_RNA) where: Base-Base interactions energy: -1384.691 where: short stacking energy: -643.393 Base-Backbone interact. energy: 1.584 local terms energy: -764.796403 where: bonds (distance) C4'-P energy: -156.571 bonds (distance) P-C4' energy: -171.942 flat angles C4'-P-C4' energy: -173.031 flat angles P-C4'-P energy: -103.275 tors. eta vs tors. theta energy: -159.979 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: 7 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -1873.559768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.559768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.559768 (E_RNA) where: Base-Base interactions energy: -1135.283 where: short stacking energy: -555.546 Base-Backbone interact. energy: -2.850 local terms energy: -735.427415 where: bonds (distance) C4'-P energy: -163.220 bonds (distance) P-C4' energy: -163.393 flat angles C4'-P-C4' energy: -162.634 flat angles P-C4'-P energy: -113.449 tors. eta vs tors. theta energy: -132.732 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: 8 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -1600.629985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.629985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.629985 (E_RNA) where: Base-Base interactions energy: -914.058 where: short stacking energy: -505.424 Base-Backbone interact. energy: -2.074 local terms energy: -684.497971 where: bonds (distance) C4'-P energy: -147.930 bonds (distance) P-C4' energy: -141.571 flat angles C4'-P-C4' energy: -173.030 flat angles P-C4'-P energy: -95.511 tors. eta vs tors. theta energy: -126.457 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: 1 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -1215.480453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.480453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.480453 (E_RNA) where: Base-Base interactions energy: -659.507 where: short stacking energy: -400.389 Base-Backbone interact. energy: -2.445 local terms energy: -553.527738 where: bonds (distance) C4'-P energy: -107.599 bonds (distance) P-C4' energy: -149.993 flat angles C4'-P-C4' energy: -139.197 flat angles P-C4'-P energy: -87.677 tors. eta vs tors. theta energy: -69.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -990.463223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.463223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.463223 (E_RNA) where: Base-Base interactions energy: -484.844 where: short stacking energy: -321.488 Base-Backbone interact. energy: 0.497 local terms energy: -506.116569 where: bonds (distance) C4'-P energy: -141.154 bonds (distance) P-C4' energy: -143.357 flat angles C4'-P-C4' energy: -110.170 flat angles P-C4'-P energy: -72.057 tors. eta vs tors. theta energy: -39.379 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: 5 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -766.166498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.166498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.166498 (E_RNA) where: Base-Base interactions energy: -296.512 where: short stacking energy: -245.490 Base-Backbone interact. energy: -0.294 local terms energy: -469.360286 where: bonds (distance) C4'-P energy: -133.303 bonds (distance) P-C4' energy: -127.772 flat angles C4'-P-C4' energy: -131.121 flat angles P-C4'-P energy: -72.250 tors. eta vs tors. theta energy: -4.914 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: 3 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -655.958460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.958460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.958460 (E_RNA) where: Base-Base interactions energy: -266.035 where: short stacking energy: -180.363 Base-Backbone interact. energy: 3.839 local terms energy: -393.763146 where: bonds (distance) C4'-P energy: -134.729 bonds (distance) P-C4' energy: -131.819 flat angles C4'-P-C4' energy: -102.675 flat angles P-C4'-P energy: -61.801 tors. eta vs tors. theta energy: 37.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -559.869024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.869024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.869024 (E_RNA) where: Base-Base interactions energy: -176.757 where: short stacking energy: -155.249 Base-Backbone interact. energy: 2.289 local terms energy: -385.400571 where: bonds (distance) C4'-P energy: -140.159 bonds (distance) P-C4' energy: -141.956 flat angles C4'-P-C4' energy: -103.692 flat angles P-C4'-P energy: -41.598 tors. eta vs tors. theta energy: 42.005 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: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2122.259393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.259393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.259393 (E_RNA) where: Base-Base interactions energy: -1371.064 where: short stacking energy: -622.965 Base-Backbone interact. energy: -5.036 local terms energy: -746.159201 where: bonds (distance) C4'-P energy: -166.178 bonds (distance) P-C4' energy: -158.591 flat angles C4'-P-C4' energy: -152.507 flat angles P-C4'-P energy: -116.677 tors. eta vs tors. theta energy: -152.206 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: 7 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -1863.632183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.632183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.632183 (E_RNA) where: Base-Base interactions energy: -1153.807 where: short stacking energy: -568.407 Base-Backbone interact. energy: -4.463 local terms energy: -705.361857 where: bonds (distance) C4'-P energy: -154.053 bonds (distance) P-C4' energy: -147.227 flat angles C4'-P-C4' energy: -155.514 flat angles P-C4'-P energy: -112.103 tors. eta vs tors. theta energy: -136.465 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: 8 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -1572.206739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.206739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.206739 (E_RNA) where: Base-Base interactions energy: -902.761 where: short stacking energy: -496.373 Base-Backbone interact. energy: 0.993 local terms energy: -670.438851 where: bonds (distance) C4'-P energy: -142.636 bonds (distance) P-C4' energy: -161.968 flat angles C4'-P-C4' energy: -150.161 flat angles P-C4'-P energy: -103.689 tors. eta vs tors. theta energy: -111.985 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: 1 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -1284.257952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.257952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.257952 (E_RNA) where: Base-Base interactions energy: -685.245 where: short stacking energy: -431.738 Base-Backbone interact. energy: 2.891 local terms energy: -601.903675 where: bonds (distance) C4'-P energy: -144.580 bonds (distance) P-C4' energy: -132.482 flat angles C4'-P-C4' energy: -147.597 flat angles P-C4'-P energy: -104.459 tors. eta vs tors. theta energy: -72.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -989.988216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.988216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.988216 (E_RNA) where: Base-Base interactions energy: -449.206 where: short stacking energy: -260.950 Base-Backbone interact. energy: -3.879 local terms energy: -536.903571 where: bonds (distance) C4'-P energy: -145.523 bonds (distance) P-C4' energy: -152.984 flat angles C4'-P-C4' energy: -121.004 flat angles P-C4'-P energy: -94.395 tors. eta vs tors. theta energy: -22.998 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: 5 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -704.803730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.803730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.803730 (E_RNA) where: Base-Base interactions energy: -254.878 where: short stacking energy: -190.215 Base-Backbone interact. energy: -1.191 local terms energy: -448.734698 where: bonds (distance) C4'-P energy: -127.469 bonds (distance) P-C4' energy: -135.441 flat angles C4'-P-C4' energy: -130.310 flat angles P-C4'-P energy: -60.941 tors. eta vs tors. theta energy: 5.426 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: 3 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -715.913809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.913809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.913809 (E_RNA) where: Base-Base interactions energy: -304.603 where: short stacking energy: -196.091 Base-Backbone interact. energy: 5.522 local terms energy: -416.832384 where: bonds (distance) C4'-P energy: -129.205 bonds (distance) P-C4' energy: -140.333 flat angles C4'-P-C4' energy: -108.826 flat angles P-C4'-P energy: -56.437 tors. eta vs tors. theta energy: 17.968 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: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -531.153618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.153618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.153618 (E_RNA) where: Base-Base interactions energy: -151.651 where: short stacking energy: -127.996 Base-Backbone interact. energy: 0.564 local terms energy: -380.066895 where: bonds (distance) C4'-P energy: -136.080 bonds (distance) P-C4' energy: -140.854 flat angles C4'-P-C4' energy: -97.997 flat angles P-C4'-P energy: -60.493 tors. eta vs tors. theta energy: 55.357 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: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2184.585536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.585536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.585536 (E_RNA) where: Base-Base interactions energy: -1408.269 where: short stacking energy: -650.101 Base-Backbone interact. energy: -7.905 local terms energy: -768.412105 where: bonds (distance) C4'-P energy: -161.589 bonds (distance) P-C4' energy: -167.388 flat angles C4'-P-C4' energy: -179.239 flat angles P-C4'-P energy: -93.693 tors. eta vs tors. theta energy: -166.503 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: 7 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -1804.304155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.304155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.304155 (E_RNA) where: Base-Base interactions energy: -1107.348 where: short stacking energy: -541.821 Base-Backbone interact. energy: -3.705 local terms energy: -693.250523 where: bonds (distance) C4'-P energy: -155.720 bonds (distance) P-C4' energy: -154.085 flat angles C4'-P-C4' energy: -158.656 flat angles P-C4'-P energy: -106.313 tors. eta vs tors. theta energy: -118.476 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: 8 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -1595.515348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.515348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.515348 (E_RNA) where: Base-Base interactions energy: -898.784 where: short stacking energy: -516.393 Base-Backbone interact. energy: -0.868 local terms energy: -695.863069 where: bonds (distance) C4'-P energy: -135.477 bonds (distance) P-C4' energy: -150.546 flat angles C4'-P-C4' energy: -170.958 flat angles P-C4'-P energy: -114.074 tors. eta vs tors. theta energy: -124.808 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: 1 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -1267.378153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.378153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.378153 (E_RNA) where: Base-Base interactions energy: -664.734 where: short stacking energy: -376.290 Base-Backbone interact. energy: -4.620 local terms energy: -598.024803 where: bonds (distance) C4'-P energy: -146.887 bonds (distance) P-C4' energy: -153.627 flat angles C4'-P-C4' energy: -142.692 flat angles P-C4'-P energy: -83.711 tors. eta vs tors. theta energy: -71.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -1017.076385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.076385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.076385 (E_RNA) where: Base-Base interactions energy: -481.266 where: short stacking energy: -274.103 Base-Backbone interact. energy: -1.348 local terms energy: -534.461804 where: bonds (distance) C4'-P energy: -121.582 bonds (distance) P-C4' energy: -159.131 flat angles C4'-P-C4' energy: -133.790 flat angles P-C4'-P energy: -96.990 tors. eta vs tors. theta energy: -22.969 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: 5 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -738.817013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.817013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.817013 (E_RNA) where: Base-Base interactions energy: -297.987 where: short stacking energy: -236.172 Base-Backbone interact. energy: 8.217 local terms energy: -449.047307 where: bonds (distance) C4'-P energy: -126.166 bonds (distance) P-C4' energy: -131.667 flat angles C4'-P-C4' energy: -128.359 flat angles P-C4'-P energy: -65.076 tors. eta vs tors. theta energy: 2.221 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: 3 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -708.372664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.372664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.372664 (E_RNA) where: Base-Base interactions energy: -277.757 where: short stacking energy: -190.635 Base-Backbone interact. energy: -2.781 local terms energy: -427.834125 where: bonds (distance) C4'-P energy: -132.649 bonds (distance) P-C4' energy: -149.302 flat angles C4'-P-C4' energy: -86.261 flat angles P-C4'-P energy: -66.851 tors. eta vs tors. theta energy: 7.229 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: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -574.728068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.728068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.728068 (E_RNA) where: Base-Base interactions energy: -208.709 where: short stacking energy: -191.838 Base-Backbone interact. energy: 0.521 local terms energy: -366.539441 where: bonds (distance) C4'-P energy: -131.852 bonds (distance) P-C4' energy: -112.175 flat angles C4'-P-C4' energy: -95.452 flat angles P-C4'-P energy: -62.133 tors. eta vs tors. theta energy: 35.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2151.854327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.854327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.854327 (E_RNA) where: Base-Base interactions energy: -1392.942 where: short stacking energy: -649.562 Base-Backbone interact. energy: -3.423 local terms energy: -755.489270 where: bonds (distance) C4'-P energy: -141.134 bonds (distance) P-C4' energy: -162.348 flat angles C4'-P-C4' energy: -178.976 flat angles P-C4'-P energy: -111.851 tors. eta vs tors. theta energy: -161.181 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: 7 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -1838.952052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.952052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.952052 (E_RNA) where: Base-Base interactions energy: -1130.804 where: short stacking energy: -562.859 Base-Backbone interact. energy: -3.670 local terms energy: -704.478269 where: bonds (distance) C4'-P energy: -136.195 bonds (distance) P-C4' energy: -149.381 flat angles C4'-P-C4' energy: -167.612 flat angles P-C4'-P energy: -116.203 tors. eta vs tors. theta energy: -135.087 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: 8 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -1608.759207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.759207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.759207 (E_RNA) where: Base-Base interactions energy: -934.118 where: short stacking energy: -527.943 Base-Backbone interact. energy: 1.965 local terms energy: -676.605764 where: bonds (distance) C4'-P energy: -146.879 bonds (distance) P-C4' energy: -145.387 flat angles C4'-P-C4' energy: -148.874 flat angles P-C4'-P energy: -112.036 tors. eta vs tors. theta energy: -123.430 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: 1 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -1230.042148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.042148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.042148 (E_RNA) where: Base-Base interactions energy: -659.991 where: short stacking energy: -385.912 Base-Backbone interact. energy: -0.349 local terms energy: -569.702682 where: bonds (distance) C4'-P energy: -140.719 bonds (distance) P-C4' energy: -142.054 flat angles C4'-P-C4' energy: -120.892 flat angles P-C4'-P energy: -97.445 tors. eta vs tors. theta energy: -68.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -945.371433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.371433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.371433 (E_RNA) where: Base-Base interactions energy: -428.839 where: short stacking energy: -266.143 Base-Backbone interact. energy: 0.996 local terms energy: -517.527890 where: bonds (distance) C4'-P energy: -139.470 bonds (distance) P-C4' energy: -165.556 flat angles C4'-P-C4' energy: -118.373 flat angles P-C4'-P energy: -79.153 tors. eta vs tors. theta energy: -14.976 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: 5 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -699.759523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.759523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.759523 (E_RNA) where: Base-Base interactions energy: -305.226 where: short stacking energy: -222.618 Base-Backbone interact. energy: 3.639 local terms energy: -398.172710 where: bonds (distance) C4'-P energy: -117.930 bonds (distance) P-C4' energy: -125.313 flat angles C4'-P-C4' energy: -107.653 flat angles P-C4'-P energy: -68.436 tors. eta vs tors. theta energy: 21.160 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: 3 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -690.313524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.313524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.313524 (E_RNA) where: Base-Base interactions energy: -277.551 where: short stacking energy: -188.912 Base-Backbone interact. energy: -0.292 local terms energy: -412.470139 where: bonds (distance) C4'-P energy: -122.073 bonds (distance) P-C4' energy: -135.970 flat angles C4'-P-C4' energy: -109.052 flat angles P-C4'-P energy: -63.578 tors. eta vs tors. theta energy: 18.204 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: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -594.497576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.497576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.497576 (E_RNA) where: Base-Base interactions energy: -209.935 where: short stacking energy: -182.697 Base-Backbone interact. energy: -0.022 local terms energy: -384.540495 where: bonds (distance) C4'-P energy: -132.395 bonds (distance) P-C4' energy: -101.358 flat angles C4'-P-C4' energy: -112.733 flat angles P-C4'-P energy: -61.230 tors. eta vs tors. theta energy: 23.176 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: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2193.666317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.666317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.666317 (E_RNA) where: Base-Base interactions energy: -1438.996 where: short stacking energy: -645.132 Base-Backbone interact. energy: 2.443 local terms energy: -757.112967 where: bonds (distance) C4'-P energy: -157.838 bonds (distance) P-C4' energy: -162.258 flat angles C4'-P-C4' energy: -160.113 flat angles P-C4'-P energy: -111.982 tors. eta vs tors. theta energy: -164.921 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: 7 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -1793.703200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.703200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.703200 (E_RNA) where: Base-Base interactions energy: -1080.445 where: short stacking energy: -550.560 Base-Backbone interact. energy: -3.614 local terms energy: -709.644809 where: bonds (distance) C4'-P energy: -137.826 bonds (distance) P-C4' energy: -161.064 flat angles C4'-P-C4' energy: -159.454 flat angles P-C4'-P energy: -100.411 tors. eta vs tors. theta energy: -150.890 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: 8 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -1650.842165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.842165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.842165 (E_RNA) where: Base-Base interactions energy: -940.021 where: short stacking energy: -496.637 Base-Backbone interact. energy: -2.474 local terms energy: -708.347085 where: bonds (distance) C4'-P energy: -151.454 bonds (distance) P-C4' energy: -150.965 flat angles C4'-P-C4' energy: -173.866 flat angles P-C4'-P energy: -106.332 tors. eta vs tors. theta energy: -125.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -1254.899276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.899276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.899276 (E_RNA) where: Base-Base interactions energy: -664.065 where: short stacking energy: -357.264 Base-Backbone interact. energy: -2.686 local terms energy: -588.148215 where: bonds (distance) C4'-P energy: -144.347 bonds (distance) P-C4' energy: -154.170 flat angles C4'-P-C4' energy: -147.929 flat angles P-C4'-P energy: -82.654 tors. eta vs tors. theta energy: -59.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -924.743307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.743307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.743307 (E_RNA) where: Base-Base interactions energy: -426.678 where: short stacking energy: -264.943 Base-Backbone interact. energy: -3.306 local terms energy: -494.759689 where: bonds (distance) C4'-P energy: -140.857 bonds (distance) P-C4' energy: -151.234 flat angles C4'-P-C4' energy: -109.022 flat angles P-C4'-P energy: -82.681 tors. eta vs tors. theta energy: -10.966 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: 5 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -775.330300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.330300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.330300 (E_RNA) where: Base-Base interactions energy: -301.753 where: short stacking energy: -227.113 Base-Backbone interact. energy: 4.043 local terms energy: -477.620154 where: bonds (distance) C4'-P energy: -126.205 bonds (distance) P-C4' energy: -144.799 flat angles C4'-P-C4' energy: -121.673 flat angles P-C4'-P energy: -83.862 tors. eta vs tors. theta energy: -1.082 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: 3 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -681.374126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.374126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.374126 (E_RNA) where: Base-Base interactions energy: -274.420 where: short stacking energy: -197.005 Base-Backbone interact. energy: -2.626 local terms energy: -404.328871 where: bonds (distance) C4'-P energy: -136.468 bonds (distance) P-C4' energy: -121.321 flat angles C4'-P-C4' energy: -100.638 flat angles P-C4'-P energy: -72.521 tors. eta vs tors. theta energy: 26.619 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: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -572.265745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.265745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.265745 (E_RNA) where: Base-Base interactions energy: -192.871 where: short stacking energy: -157.080 Base-Backbone interact. energy: 2.742 local terms energy: -382.136651 where: bonds (distance) C4'-P energy: -105.258 bonds (distance) P-C4' energy: -143.206 flat angles C4'-P-C4' energy: -113.813 flat angles P-C4'-P energy: -54.083 tors. eta vs tors. theta energy: 34.224 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: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2198.047189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.047189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.047189 (E_RNA) where: Base-Base interactions energy: -1431.165 where: short stacking energy: -646.110 Base-Backbone interact. energy: -0.500 local terms energy: -766.382153 where: bonds (distance) C4'-P energy: -153.933 bonds (distance) P-C4' energy: -161.824 flat angles C4'-P-C4' energy: -180.772 flat angles P-C4'-P energy: -102.934 tors. eta vs tors. theta energy: -166.919 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: 7 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -1864.513138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.513138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.513138 (E_RNA) where: Base-Base interactions energy: -1143.522 where: short stacking energy: -574.007 Base-Backbone interact. energy: -3.699 local terms energy: -717.291968 where: bonds (distance) C4'-P energy: -155.069 bonds (distance) P-C4' energy: -161.209 flat angles C4'-P-C4' energy: -159.618 flat angles P-C4'-P energy: -101.582 tors. eta vs tors. theta energy: -139.814 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: 8 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -1620.353892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.353892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.353892 (E_RNA) where: Base-Base interactions energy: -936.197 where: short stacking energy: -499.923 Base-Backbone interact. energy: 6.739 local terms energy: -690.895979 where: bonds (distance) C4'-P energy: -148.513 bonds (distance) P-C4' energy: -158.271 flat angles C4'-P-C4' energy: -148.301 flat angles P-C4'-P energy: -116.339 tors. eta vs tors. theta energy: -119.472 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: 1 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -1228.725725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.725725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.725725 (E_RNA) where: Base-Base interactions energy: -672.019 where: short stacking energy: -362.459 Base-Backbone interact. energy: -2.725 local terms energy: -553.981269 where: bonds (distance) C4'-P energy: -137.520 bonds (distance) P-C4' energy: -154.929 flat angles C4'-P-C4' energy: -139.749 flat angles P-C4'-P energy: -78.429 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -884.414353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.414353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.414353 (E_RNA) where: Base-Base interactions energy: -396.025 where: short stacking energy: -228.911 Base-Backbone interact. energy: -3.080 local terms energy: -485.310205 where: bonds (distance) C4'-P energy: -130.260 bonds (distance) P-C4' energy: -125.954 flat angles C4'-P-C4' energy: -142.739 flat angles P-C4'-P energy: -60.686 tors. eta vs tors. theta energy: -25.671 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: 5 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -755.154599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.154599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.154599 (E_RNA) where: Base-Base interactions energy: -300.926 where: short stacking energy: -210.410 Base-Backbone interact. energy: 3.782 local terms energy: -458.010566 where: bonds (distance) C4'-P energy: -138.723 bonds (distance) P-C4' energy: -140.787 flat angles C4'-P-C4' energy: -116.687 flat angles P-C4'-P energy: -70.606 tors. eta vs tors. theta energy: 8.792 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: 3 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -687.489391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.489391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.489391 (E_RNA) where: Base-Base interactions energy: -262.004 where: short stacking energy: -172.134 Base-Backbone interact. energy: 2.830 local terms energy: -428.315307 where: bonds (distance) C4'-P energy: -133.893 bonds (distance) P-C4' energy: -143.733 flat angles C4'-P-C4' energy: -133.726 flat angles P-C4'-P energy: -61.554 tors. eta vs tors. theta energy: 44.591 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: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -539.508578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.508578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.508578 (E_RNA) where: Base-Base interactions energy: -149.802 where: short stacking energy: -126.970 Base-Backbone interact. energy: 0.811 local terms energy: -390.517296 where: bonds (distance) C4'-P energy: -129.704 bonds (distance) P-C4' energy: -146.548 flat angles C4'-P-C4' energy: -99.858 flat angles P-C4'-P energy: -64.044 tors. eta vs tors. theta energy: 49.636 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: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2170.077183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.077183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.077183 (E_RNA) where: Base-Base interactions energy: -1399.465 where: short stacking energy: -658.656 Base-Backbone interact. energy: -6.203 local terms energy: -764.408722 where: bonds (distance) C4'-P energy: -154.485 bonds (distance) P-C4' energy: -169.814 flat angles C4'-P-C4' energy: -173.163 flat angles P-C4'-P energy: -100.870 tors. eta vs tors. theta energy: -166.077 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: 7 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -1826.452390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.452390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.452390 (E_RNA) where: Base-Base interactions energy: -1120.380 where: short stacking energy: -537.944 Base-Backbone interact. energy: -4.263 local terms energy: -701.809167 where: bonds (distance) C4'-P energy: -162.063 bonds (distance) P-C4' energy: -147.682 flat angles C4'-P-C4' energy: -152.243 flat angles P-C4'-P energy: -107.718 tors. eta vs tors. theta energy: -132.103 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: 8 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -1620.733927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.733927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.733927 (E_RNA) where: Base-Base interactions energy: -944.826 where: short stacking energy: -490.161 Base-Backbone interact. energy: -0.598 local terms energy: -675.308976 where: bonds (distance) C4'-P energy: -153.101 bonds (distance) P-C4' energy: -168.060 flat angles C4'-P-C4' energy: -149.155 flat angles P-C4'-P energy: -104.170 tors. eta vs tors. theta energy: -100.824 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: 1 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -1277.613556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.613556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.613556 (E_RNA) where: Base-Base interactions energy: -691.583 where: short stacking energy: -383.074 Base-Backbone interact. energy: -1.326 local terms energy: -584.704461 where: bonds (distance) C4'-P energy: -143.515 bonds (distance) P-C4' energy: -145.414 flat angles C4'-P-C4' energy: -157.474 flat angles P-C4'-P energy: -84.371 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -1005.242118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.242118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.242118 (E_RNA) where: Base-Base interactions energy: -485.698 where: short stacking energy: -319.468 Base-Backbone interact. energy: -0.691 local terms energy: -518.853100 where: bonds (distance) C4'-P energy: -146.236 bonds (distance) P-C4' energy: -141.265 flat angles C4'-P-C4' energy: -128.818 flat angles P-C4'-P energy: -68.385 tors. eta vs tors. theta energy: -34.149 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: 5 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -720.225099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.225099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.225099 (E_RNA) where: Base-Base interactions energy: -237.823 where: short stacking energy: -194.943 Base-Backbone interact. energy: 2.902 local terms energy: -485.304318 where: bonds (distance) C4'-P energy: -139.181 bonds (distance) P-C4' energy: -156.163 flat angles C4'-P-C4' energy: -130.096 flat angles P-C4'-P energy: -82.969 tors. eta vs tors. theta energy: 23.105 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: 3 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -719.964828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.964828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.964828 (E_RNA) where: Base-Base interactions energy: -275.639 where: short stacking energy: -200.338 Base-Backbone interact. energy: 1.369 local terms energy: -445.694314 where: bonds (distance) C4'-P energy: -118.449 bonds (distance) P-C4' energy: -148.366 flat angles C4'-P-C4' energy: -95.505 flat angles P-C4'-P energy: -82.967 tors. eta vs tors. theta energy: -0.407 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: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -577.375792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.375792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.375792 (E_RNA) where: Base-Base interactions energy: -189.196 where: short stacking energy: -148.471 Base-Backbone interact. energy: 0.319 local terms energy: -388.499474 where: bonds (distance) C4'-P energy: -120.875 bonds (distance) P-C4' energy: -140.959 flat angles C4'-P-C4' energy: -98.685 flat angles P-C4'-P energy: -53.334 tors. eta vs tors. theta energy: 25.353 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: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2138.457176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.457176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.457176 (E_RNA) where: Base-Base interactions energy: -1391.045 where: short stacking energy: -636.374 Base-Backbone interact. energy: -2.270 local terms energy: -745.141669 where: bonds (distance) C4'-P energy: -140.956 bonds (distance) P-C4' energy: -161.059 flat angles C4'-P-C4' energy: -170.635 flat angles P-C4'-P energy: -116.400 tors. eta vs tors. theta energy: -156.092 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: 7 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -1799.298293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.298293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.298293 (E_RNA) where: Base-Base interactions energy: -1105.517 where: short stacking energy: -552.611 Base-Backbone interact. energy: -4.331 local terms energy: -689.450167 where: bonds (distance) C4'-P energy: -161.330 bonds (distance) P-C4' energy: -148.064 flat angles C4'-P-C4' energy: -152.694 flat angles P-C4'-P energy: -108.188 tors. eta vs tors. theta energy: -119.174 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: 8 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -1633.645009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.645009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.645009 (E_RNA) where: Base-Base interactions energy: -939.708 where: short stacking energy: -517.983 Base-Backbone interact. energy: -0.749 local terms energy: -693.188051 where: bonds (distance) C4'-P energy: -163.626 bonds (distance) P-C4' energy: -142.678 flat angles C4'-P-C4' energy: -144.362 flat angles P-C4'-P energy: -109.601 tors. eta vs tors. theta energy: -132.921 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: 1 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -1256.878508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.878508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.878508 (E_RNA) where: Base-Base interactions energy: -681.544 where: short stacking energy: -365.067 Base-Backbone interact. energy: -3.424 local terms energy: -571.910359 where: bonds (distance) C4'-P energy: -143.218 bonds (distance) P-C4' energy: -146.501 flat angles C4'-P-C4' energy: -138.739 flat angles P-C4'-P energy: -101.430 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -928.358266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.358266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.358266 (E_RNA) where: Base-Base interactions energy: -433.994 where: short stacking energy: -282.377 Base-Backbone interact. energy: -0.079 local terms energy: -494.285713 where: bonds (distance) C4'-P energy: -131.950 bonds (distance) P-C4' energy: -151.630 flat angles C4'-P-C4' energy: -104.659 flat angles P-C4'-P energy: -82.918 tors. eta vs tors. theta energy: -23.129 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: 5 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -740.062322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.062322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.062322 (E_RNA) where: Base-Base interactions energy: -288.457 where: short stacking energy: -214.098 Base-Backbone interact. energy: -2.595 local terms energy: -449.010631 where: bonds (distance) C4'-P energy: -132.393 bonds (distance) P-C4' energy: -139.527 flat angles C4'-P-C4' energy: -130.119 flat angles P-C4'-P energy: -76.896 tors. eta vs tors. theta energy: 29.924 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: 3 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -752.814060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.814060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.814060 (E_RNA) where: Base-Base interactions energy: -337.491 where: short stacking energy: -228.331 Base-Backbone interact. energy: 2.718 local terms energy: -418.041206 where: bonds (distance) C4'-P energy: -132.123 bonds (distance) P-C4' energy: -124.960 flat angles C4'-P-C4' energy: -118.827 flat angles P-C4'-P energy: -68.777 tors. eta vs tors. theta energy: 26.646 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: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -535.079308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.079308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.079308 (E_RNA) where: Base-Base interactions energy: -141.681 where: short stacking energy: -128.713 Base-Backbone interact. energy: -3.566 local terms energy: -389.833006 where: bonds (distance) C4'-P energy: -121.306 bonds (distance) P-C4' energy: -137.505 flat angles C4'-P-C4' energy: -107.829 flat angles P-C4'-P energy: -56.293 tors. eta vs tors. theta energy: 33.099 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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2186.182773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.182773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.182773 (E_RNA) where: Base-Base interactions energy: -1409.287 where: short stacking energy: -650.439 Base-Backbone interact. energy: -1.133 local terms energy: -775.763190 where: bonds (distance) C4'-P energy: -169.791 bonds (distance) P-C4' energy: -155.442 flat angles C4'-P-C4' energy: -175.714 flat angles P-C4'-P energy: -117.358 tors. eta vs tors. theta energy: -157.458 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: 7 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -1826.776341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.776341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.776341 (E_RNA) where: Base-Base interactions energy: -1106.347 where: short stacking energy: -554.304 Base-Backbone interact. energy: -2.897 local terms energy: -717.532368 where: bonds (distance) C4'-P energy: -155.990 bonds (distance) P-C4' energy: -145.300 flat angles C4'-P-C4' energy: -167.573 flat angles P-C4'-P energy: -117.647 tors. eta vs tors. theta energy: -131.022 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: 8 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -1643.344070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.344070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.344070 (E_RNA) where: Base-Base interactions energy: -951.338 where: short stacking energy: -536.198 Base-Backbone interact. energy: -2.598 local terms energy: -689.408182 where: bonds (distance) C4'-P energy: -146.481 bonds (distance) P-C4' energy: -157.580 flat angles C4'-P-C4' energy: -148.358 flat angles P-C4'-P energy: -102.565 tors. eta vs tors. theta energy: -134.425 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: 1 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -1274.250877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.250877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.250877 (E_RNA) where: Base-Base interactions energy: -693.262 where: short stacking energy: -410.222 Base-Backbone interact. energy: -2.219 local terms energy: -578.769649 where: bonds (distance) C4'-P energy: -137.218 bonds (distance) P-C4' energy: -137.362 flat angles C4'-P-C4' energy: -155.909 flat angles P-C4'-P energy: -94.955 tors. eta vs tors. theta energy: -53.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -972.862204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.862204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.862204 (E_RNA) where: Base-Base interactions energy: -447.253 where: short stacking energy: -307.434 Base-Backbone interact. energy: -2.314 local terms energy: -523.295656 where: bonds (distance) C4'-P energy: -129.097 bonds (distance) P-C4' energy: -163.932 flat angles C4'-P-C4' energy: -144.505 flat angles P-C4'-P energy: -62.577 tors. eta vs tors. theta energy: -23.185 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: 3 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -749.629705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.629705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.629705 (E_RNA) where: Base-Base interactions energy: -293.533 where: short stacking energy: -218.429 Base-Backbone interact. energy: -0.290 local terms energy: -455.806478 where: bonds (distance) C4'-P energy: -154.117 bonds (distance) P-C4' energy: -126.781 flat angles C4'-P-C4' energy: -103.662 flat angles P-C4'-P energy: -65.033 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -711.866926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.866926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.866926 (E_RNA) where: Base-Base interactions energy: -284.354 where: short stacking energy: -205.506 Base-Backbone interact. energy: 3.155 local terms energy: -430.667746 where: bonds (distance) C4'-P energy: -111.862 bonds (distance) P-C4' energy: -143.096 flat angles C4'-P-C4' energy: -127.266 flat angles P-C4'-P energy: -68.849 tors. eta vs tors. theta energy: 20.404 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: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -536.809896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.809896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.809896 (E_RNA) where: Base-Base interactions energy: -200.829 where: short stacking energy: -157.189 Base-Backbone interact. energy: 5.193 local terms energy: -341.173410 where: bonds (distance) C4'-P energy: -94.795 bonds (distance) P-C4' energy: -142.333 flat angles C4'-P-C4' energy: -81.501 flat angles P-C4'-P energy: -58.073 tors. eta vs tors. theta energy: 35.529 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: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2169.756138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.756138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.756138 (E_RNA) where: Base-Base interactions energy: -1393.132 where: short stacking energy: -657.335 Base-Backbone interact. energy: 1.967 local terms energy: -778.590236 where: bonds (distance) C4'-P energy: -148.923 bonds (distance) P-C4' energy: -167.215 flat angles C4'-P-C4' energy: -187.308 flat angles P-C4'-P energy: -104.662 tors. eta vs tors. theta energy: -170.482 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: 7 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -1851.708516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.708516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.708516 (E_RNA) where: Base-Base interactions energy: -1138.852 where: short stacking energy: -563.338 Base-Backbone interact. energy: -3.432 local terms energy: -709.424069 where: bonds (distance) C4'-P energy: -146.756 bonds (distance) P-C4' energy: -155.109 flat angles C4'-P-C4' energy: -166.054 flat angles P-C4'-P energy: -103.184 tors. eta vs tors. theta energy: -138.321 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: 8 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -1646.001193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.001193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.001193 (E_RNA) where: Base-Base interactions energy: -948.886 where: short stacking energy: -539.095 Base-Backbone interact. energy: -0.145 local terms energy: -696.970394 where: bonds (distance) C4'-P energy: -161.448 bonds (distance) P-C4' energy: -151.116 flat angles C4'-P-C4' energy: -162.862 flat angles P-C4'-P energy: -108.497 tors. eta vs tors. theta energy: -113.048 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: 1 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -1294.907343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.907343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.907343 (E_RNA) where: Base-Base interactions energy: -719.228 where: short stacking energy: -411.412 Base-Backbone interact. energy: 3.528 local terms energy: -579.208002 where: bonds (distance) C4'-P energy: -146.152 bonds (distance) P-C4' energy: -143.809 flat angles C4'-P-C4' energy: -136.522 flat angles P-C4'-P energy: -80.484 tors. eta vs tors. theta energy: -72.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -986.857174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.857174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.857174 (E_RNA) where: Base-Base interactions energy: -453.486 where: short stacking energy: -294.363 Base-Backbone interact. energy: -2.371 local terms energy: -531.000455 where: bonds (distance) C4'-P energy: -139.709 bonds (distance) P-C4' energy: -146.390 flat angles C4'-P-C4' energy: -121.418 flat angles P-C4'-P energy: -91.913 tors. eta vs tors. theta energy: -31.571 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: 3 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -737.535689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.535689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.535689 (E_RNA) where: Base-Base interactions energy: -276.941 where: short stacking energy: -216.469 Base-Backbone interact. energy: -1.663 local terms energy: -458.931689 where: bonds (distance) C4'-P energy: -136.618 bonds (distance) P-C4' energy: -131.961 flat angles C4'-P-C4' energy: -135.350 flat angles P-C4'-P energy: -66.438 tors. eta vs tors. theta energy: 11.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -674.524420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.524420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.524420 (E_RNA) where: Base-Base interactions energy: -260.744 where: short stacking energy: -174.234 Base-Backbone interact. energy: 4.149 local terms energy: -417.929928 where: bonds (distance) C4'-P energy: -135.671 bonds (distance) P-C4' energy: -128.257 flat angles C4'-P-C4' energy: -113.374 flat angles P-C4'-P energy: -71.088 tors. eta vs tors. theta energy: 30.461 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: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -557.594797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.594797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.594797 (E_RNA) where: Base-Base interactions energy: -195.955 where: short stacking energy: -156.278 Base-Backbone interact. energy: 0.708 local terms energy: -362.348366 where: bonds (distance) C4'-P energy: -114.823 bonds (distance) P-C4' energy: -136.609 flat angles C4'-P-C4' energy: -87.932 flat angles P-C4'-P energy: -64.936 tors. eta vs tors. theta energy: 41.952 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: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2183.604901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.604901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.604901 (E_RNA) where: Base-Base interactions energy: -1408.130 where: short stacking energy: -629.938 Base-Backbone interact. energy: -2.620 local terms energy: -772.854766 where: bonds (distance) C4'-P energy: -162.365 bonds (distance) P-C4' energy: -171.375 flat angles C4'-P-C4' energy: -169.399 flat angles P-C4'-P energy: -110.463 tors. eta vs tors. theta energy: -159.253 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: 7 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -1825.838382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.838382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.838382 (E_RNA) where: Base-Base interactions energy: -1109.208 where: short stacking energy: -543.630 Base-Backbone interact. energy: -3.869 local terms energy: -712.761475 where: bonds (distance) C4'-P energy: -151.132 bonds (distance) P-C4' energy: -162.212 flat angles C4'-P-C4' energy: -155.923 flat angles P-C4'-P energy: -108.017 tors. eta vs tors. theta energy: -135.477 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: 8 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -1615.966186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.966186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.966186 (E_RNA) where: Base-Base interactions energy: -935.284 where: short stacking energy: -521.036 Base-Backbone interact. energy: 0.824 local terms energy: -681.506784 where: bonds (distance) C4'-P energy: -143.855 bonds (distance) P-C4' energy: -164.512 flat angles C4'-P-C4' energy: -149.763 flat angles P-C4'-P energy: -92.031 tors. eta vs tors. theta energy: -131.346 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: 1 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -1328.567246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.567246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.567246 (E_RNA) where: Base-Base interactions energy: -733.332 where: short stacking energy: -419.230 Base-Backbone interact. energy: -0.298 local terms energy: -594.937504 where: bonds (distance) C4'-P energy: -137.527 bonds (distance) P-C4' energy: -160.217 flat angles C4'-P-C4' energy: -138.410 flat angles P-C4'-P energy: -86.537 tors. eta vs tors. theta energy: -72.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -985.268963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.268963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.268963 (E_RNA) where: Base-Base interactions energy: -434.844 where: short stacking energy: -279.862 Base-Backbone interact. energy: -2.663 local terms energy: -547.761740 where: bonds (distance) C4'-P energy: -144.729 bonds (distance) P-C4' energy: -156.794 flat angles C4'-P-C4' energy: -142.528 flat angles P-C4'-P energy: -83.440 tors. eta vs tors. theta energy: -20.270 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: 3 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -760.327843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.327843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.327843 (E_RNA) where: Base-Base interactions energy: -285.476 where: short stacking energy: -213.782 Base-Backbone interact. energy: -2.284 local terms energy: -472.567700 where: bonds (distance) C4'-P energy: -137.676 bonds (distance) P-C4' energy: -136.565 flat angles C4'-P-C4' energy: -139.495 flat angles P-C4'-P energy: -69.537 tors. eta vs tors. theta energy: 10.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -690.456258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.456258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.456258 (E_RNA) where: Base-Base interactions energy: -271.733 where: short stacking energy: -210.688 Base-Backbone interact. energy: 3.400 local terms energy: -422.123152 where: bonds (distance) C4'-P energy: -137.680 bonds (distance) P-C4' energy: -111.274 flat angles C4'-P-C4' energy: -108.492 flat angles P-C4'-P energy: -68.359 tors. eta vs tors. theta energy: 3.682 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: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -549.800412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.800412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.800412 (E_RNA) where: Base-Base interactions energy: -199.745 where: short stacking energy: -160.194 Base-Backbone interact. energy: 5.137 local terms energy: -355.191990 where: bonds (distance) C4'-P energy: -117.061 bonds (distance) P-C4' energy: -135.004 flat angles C4'-P-C4' energy: -100.569 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: 32.851 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: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2144.770037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.770037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.770037 (E_RNA) where: Base-Base interactions energy: -1400.356 where: short stacking energy: -628.076 Base-Backbone interact. energy: -3.193 local terms energy: -741.221343 where: bonds (distance) C4'-P energy: -160.596 bonds (distance) P-C4' energy: -154.830 flat angles C4'-P-C4' energy: -174.370 flat angles P-C4'-P energy: -101.437 tors. eta vs tors. theta energy: -149.987 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: 7 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -1863.799017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.799017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.799017 (E_RNA) where: Base-Base interactions energy: -1141.143 where: short stacking energy: -564.475 Base-Backbone interact. energy: 0.323 local terms energy: -722.979247 where: bonds (distance) C4'-P energy: -140.031 bonds (distance) P-C4' energy: -176.513 flat angles C4'-P-C4' energy: -155.774 flat angles P-C4'-P energy: -108.289 tors. eta vs tors. theta energy: -142.373 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: 8 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -1608.611560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.611560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.611560 (E_RNA) where: Base-Base interactions energy: -933.567 where: short stacking energy: -496.459 Base-Backbone interact. energy: -0.778 local terms energy: -674.267045 where: bonds (distance) C4'-P energy: -148.856 bonds (distance) P-C4' energy: -155.060 flat angles C4'-P-C4' energy: -153.583 flat angles P-C4'-P energy: -92.063 tors. eta vs tors. theta energy: -124.705 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: 1 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -1324.393591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.393591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.393591 (E_RNA) where: Base-Base interactions energy: -714.336 where: short stacking energy: -407.741 Base-Backbone interact. energy: 2.729 local terms energy: -612.787469 where: bonds (distance) C4'-P energy: -150.026 bonds (distance) P-C4' energy: -149.067 flat angles C4'-P-C4' energy: -137.872 flat angles P-C4'-P energy: -103.065 tors. eta vs tors. theta energy: -72.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -978.250603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.250603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.250603 (E_RNA) where: Base-Base interactions energy: -442.147 where: short stacking energy: -280.578 Base-Backbone interact. energy: -3.955 local terms energy: -532.149017 where: bonds (distance) C4'-P energy: -135.155 bonds (distance) P-C4' energy: -145.826 flat angles C4'-P-C4' energy: -136.395 flat angles P-C4'-P energy: -90.582 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -768.781980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.781980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.781980 (E_RNA) where: Base-Base interactions energy: -321.999 where: short stacking energy: -208.008 Base-Backbone interact. energy: -0.563 local terms energy: -446.219621 where: bonds (distance) C4'-P energy: -133.039 bonds (distance) P-C4' energy: -125.304 flat angles C4'-P-C4' energy: -122.356 flat angles P-C4'-P energy: -76.260 tors. eta vs tors. theta energy: 10.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -668.953574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.953574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.953574 (E_RNA) where: Base-Base interactions energy: -270.385 where: short stacking energy: -200.187 Base-Backbone interact. energy: -2.258 local terms energy: -396.310322 where: bonds (distance) C4'-P energy: -106.586 bonds (distance) P-C4' energy: -137.165 flat angles C4'-P-C4' energy: -122.609 flat angles P-C4'-P energy: -54.034 tors. eta vs tors. theta energy: 24.083 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: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -567.559533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.559533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.559533 (E_RNA) where: Base-Base interactions energy: -213.949 where: short stacking energy: -165.946 Base-Backbone interact. energy: -2.330 local terms energy: -351.280026 where: bonds (distance) C4'-P energy: -115.821 bonds (distance) P-C4' energy: -153.423 flat angles C4'-P-C4' energy: -84.044 flat angles P-C4'-P energy: -43.329 tors. eta vs tors. theta energy: 45.337 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: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2174.594490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.594490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.594490 (E_RNA) where: Base-Base interactions energy: -1408.614 where: short stacking energy: -637.234 Base-Backbone interact. energy: -1.121 local terms energy: -764.859516 where: bonds (distance) C4'-P energy: -137.972 bonds (distance) P-C4' energy: -169.159 flat angles C4'-P-C4' energy: -179.789 flat angles P-C4'-P energy: -112.946 tors. eta vs tors. theta energy: -164.994 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: 7 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -1863.114630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.114630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.114630 (E_RNA) where: Base-Base interactions energy: -1183.418 where: short stacking energy: -580.910 Base-Backbone interact. energy: -0.989 local terms energy: -678.707847 where: bonds (distance) C4'-P energy: -140.801 bonds (distance) P-C4' energy: -160.398 flat angles C4'-P-C4' energy: -165.084 flat angles P-C4'-P energy: -79.613 tors. eta vs tors. theta energy: -132.813 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: 8 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -1582.287587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.287587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.287587 (E_RNA) where: Base-Base interactions energy: -934.214 where: short stacking energy: -495.100 Base-Backbone interact. energy: 3.840 local terms energy: -651.913945 where: bonds (distance) C4'-P energy: -143.149 bonds (distance) P-C4' energy: -152.522 flat angles C4'-P-C4' energy: -137.576 flat angles P-C4'-P energy: -99.199 tors. eta vs tors. theta energy: -119.467 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: 1 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -1338.230984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.230984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.230984 (E_RNA) where: Base-Base interactions energy: -734.960 where: short stacking energy: -388.942 Base-Backbone interact. energy: -2.589 local terms energy: -600.682002 where: bonds (distance) C4'-P energy: -124.602 bonds (distance) P-C4' energy: -172.428 flat angles C4'-P-C4' energy: -134.409 flat angles P-C4'-P energy: -95.649 tors. eta vs tors. theta energy: -73.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -1000.944684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.944684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.944684 (E_RNA) where: Base-Base interactions energy: -471.007 where: short stacking energy: -320.251 Base-Backbone interact. energy: -0.966 local terms energy: -528.972624 where: bonds (distance) C4'-P energy: -123.357 bonds (distance) P-C4' energy: -154.145 flat angles C4'-P-C4' energy: -145.579 flat angles P-C4'-P energy: -71.108 tors. eta vs tors. theta energy: -34.783 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: 3 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -806.888504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.888504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.888504 (E_RNA) where: Base-Base interactions energy: -354.723 where: short stacking energy: -263.221 Base-Backbone interact. energy: 2.254 local terms energy: -454.419684 where: bonds (distance) C4'-P energy: -122.405 bonds (distance) P-C4' energy: -134.957 flat angles C4'-P-C4' energy: -121.456 flat angles P-C4'-P energy: -62.886 tors. eta vs tors. theta energy: -12.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -665.943408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.943408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.943408 (E_RNA) where: Base-Base interactions energy: -237.600 where: short stacking energy: -192.012 Base-Backbone interact. energy: 4.598 local terms energy: -432.940966 where: bonds (distance) C4'-P energy: -108.540 bonds (distance) P-C4' energy: -143.387 flat angles C4'-P-C4' energy: -106.715 flat angles P-C4'-P energy: -80.256 tors. eta vs tors. theta energy: 5.957 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: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -565.370310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.370310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.370310 (E_RNA) where: Base-Base interactions energy: -185.535 where: short stacking energy: -136.995 Base-Backbone interact. energy: -3.886 local terms energy: -375.949394 where: bonds (distance) C4'-P energy: -139.543 bonds (distance) P-C4' energy: -126.899 flat angles C4'-P-C4' energy: -96.321 flat angles P-C4'-P energy: -61.629 tors. eta vs tors. theta energy: 48.443 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: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2149.188749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.188749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.188749 (E_RNA) where: Base-Base interactions energy: -1390.473 where: short stacking energy: -639.861 Base-Backbone interact. energy: -1.554 local terms energy: -757.161830 where: bonds (distance) C4'-P energy: -160.575 bonds (distance) P-C4' energy: -159.260 flat angles C4'-P-C4' energy: -164.639 flat angles P-C4'-P energy: -111.326 tors. eta vs tors. theta energy: -161.362 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: 7 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -1840.608652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.608652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.608652 (E_RNA) where: Base-Base interactions energy: -1122.710 where: short stacking energy: -540.144 Base-Backbone interact. energy: 0.092 local terms energy: -717.991234 where: bonds (distance) C4'-P energy: -153.154 bonds (distance) P-C4' energy: -159.986 flat angles C4'-P-C4' energy: -162.889 flat angles P-C4'-P energy: -103.701 tors. eta vs tors. theta energy: -138.260 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: 8 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -1546.458935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.458935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.458935 (E_RNA) where: Base-Base interactions energy: -908.715 where: short stacking energy: -487.326 Base-Backbone interact. energy: 8.226 local terms energy: -645.969788 where: bonds (distance) C4'-P energy: -156.175 bonds (distance) P-C4' energy: -142.137 flat angles C4'-P-C4' energy: -173.874 flat angles P-C4'-P energy: -66.071 tors. eta vs tors. theta energy: -107.712 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: 1 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -1328.249464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.249464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.249464 (E_RNA) where: Base-Base interactions energy: -722.335 where: short stacking energy: -403.199 Base-Backbone interact. energy: -2.149 local terms energy: -603.765244 where: bonds (distance) C4'-P energy: -147.282 bonds (distance) P-C4' energy: -149.454 flat angles C4'-P-C4' energy: -144.857 flat angles P-C4'-P energy: -90.395 tors. eta vs tors. theta energy: -71.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -1034.662981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.662981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.662981 (E_RNA) where: Base-Base interactions energy: -489.810 where: short stacking energy: -323.505 Base-Backbone interact. energy: -1.920 local terms energy: -542.933354 where: bonds (distance) C4'-P energy: -136.471 bonds (distance) P-C4' energy: -144.038 flat angles C4'-P-C4' energy: -138.582 flat angles P-C4'-P energy: -70.367 tors. eta vs tors. theta energy: -53.475 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: 3 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -765.302796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.302796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.302796 (E_RNA) where: Base-Base interactions energy: -293.900 where: short stacking energy: -215.198 Base-Backbone interact. energy: 7.496 local terms energy: -478.898978 where: bonds (distance) C4'-P energy: -138.330 bonds (distance) P-C4' energy: -147.326 flat angles C4'-P-C4' energy: -127.362 flat angles P-C4'-P energy: -78.411 tors. eta vs tors. theta energy: 12.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -671.011330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.011330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.011330 (E_RNA) where: Base-Base interactions energy: -239.296 where: short stacking energy: -183.143 Base-Backbone interact. energy: -3.716 local terms energy: -428.000182 where: bonds (distance) C4'-P energy: -140.579 bonds (distance) P-C4' energy: -139.930 flat angles C4'-P-C4' energy: -113.180 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: 15.065 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: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -581.968654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.968654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.968654 (E_RNA) where: Base-Base interactions energy: -235.718 where: short stacking energy: -207.808 Base-Backbone interact. energy: 0.846 local terms energy: -347.096611 where: bonds (distance) C4'-P energy: -113.915 bonds (distance) P-C4' energy: -115.124 flat angles C4'-P-C4' energy: -98.117 flat angles P-C4'-P energy: -49.178 tors. eta vs tors. theta energy: 29.238 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: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2182.986461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.986461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.986461 (E_RNA) where: Base-Base interactions energy: -1439.850 where: short stacking energy: -638.060 Base-Backbone interact. energy: -1.733 local terms energy: -741.402915 where: bonds (distance) C4'-P energy: -148.501 bonds (distance) P-C4' energy: -157.520 flat angles C4'-P-C4' energy: -178.639 flat angles P-C4'-P energy: -113.105 tors. eta vs tors. theta energy: -143.637 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: 7 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -1833.097003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.097003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.097003 (E_RNA) where: Base-Base interactions energy: -1117.198 where: short stacking energy: -540.123 Base-Backbone interact. energy: -2.156 local terms energy: -713.742369 where: bonds (distance) C4'-P energy: -151.980 bonds (distance) P-C4' energy: -154.661 flat angles C4'-P-C4' energy: -169.262 flat angles P-C4'-P energy: -110.751 tors. eta vs tors. theta energy: -127.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -1545.731575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.731575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.731575 (E_RNA) where: Base-Base interactions energy: -910.034 where: short stacking energy: -466.626 Base-Backbone interact. energy: -2.631 local terms energy: -633.065983 where: bonds (distance) C4'-P energy: -158.086 bonds (distance) P-C4' energy: -143.119 flat angles C4'-P-C4' energy: -143.784 flat angles P-C4'-P energy: -89.796 tors. eta vs tors. theta energy: -98.281 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: 1 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -1307.196551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.196551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.196551 (E_RNA) where: Base-Base interactions energy: -754.337 where: short stacking energy: -380.763 Base-Backbone interact. energy: 1.565 local terms energy: -554.425187 where: bonds (distance) C4'-P energy: -158.362 bonds (distance) P-C4' energy: -144.511 flat angles C4'-P-C4' energy: -126.435 flat angles P-C4'-P energy: -76.921 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -948.688051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.688051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.688051 (E_RNA) where: Base-Base interactions energy: -436.703 where: short stacking energy: -295.981 Base-Backbone interact. energy: 3.960 local terms energy: -515.945039 where: bonds (distance) C4'-P energy: -137.101 bonds (distance) P-C4' energy: -152.561 flat angles C4'-P-C4' energy: -117.634 flat angles P-C4'-P energy: -94.464 tors. eta vs tors. theta energy: -14.185 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: 3 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -784.219753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.219753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.219753 (E_RNA) where: Base-Base interactions energy: -328.417 where: short stacking energy: -249.345 Base-Backbone interact. energy: 0.370 local terms energy: -456.173102 where: bonds (distance) C4'-P energy: -115.477 bonds (distance) P-C4' energy: -134.034 flat angles C4'-P-C4' energy: -122.106 flat angles P-C4'-P energy: -75.772 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -700.345143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.345143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.345143 (E_RNA) where: Base-Base interactions energy: -235.730 where: short stacking energy: -181.658 Base-Backbone interact. energy: 0.837 local terms energy: -465.452267 where: bonds (distance) C4'-P energy: -144.053 bonds (distance) P-C4' energy: -149.117 flat angles C4'-P-C4' energy: -124.384 flat angles P-C4'-P energy: -57.473 tors. eta vs tors. theta energy: 9.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -546.933730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.933730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.933730 (E_RNA) where: Base-Base interactions energy: -182.741 where: short stacking energy: -162.980 Base-Backbone interact. energy: -1.587 local terms energy: -362.606407 where: bonds (distance) C4'-P energy: -123.810 bonds (distance) P-C4' energy: -104.108 flat angles C4'-P-C4' energy: -116.051 flat angles P-C4'-P energy: -70.124 tors. eta vs tors. theta energy: 51.488 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: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2178.000551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.000551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.000551 (E_RNA) where: Base-Base interactions energy: -1407.855 where: short stacking energy: -656.101 Base-Backbone interact. energy: -3.760 local terms energy: -766.385525 where: bonds (distance) C4'-P energy: -151.461 bonds (distance) P-C4' energy: -169.736 flat angles C4'-P-C4' energy: -165.991 flat angles P-C4'-P energy: -108.055 tors. eta vs tors. theta energy: -171.143 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: 7 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -1860.760611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.760611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.760611 (E_RNA) where: Base-Base interactions energy: -1145.578 where: short stacking energy: -575.846 Base-Backbone interact. energy: -3.477 local terms energy: -711.705448 where: bonds (distance) C4'-P energy: -149.079 bonds (distance) P-C4' energy: -149.110 flat angles C4'-P-C4' energy: -161.665 flat angles P-C4'-P energy: -87.495 tors. eta vs tors. theta energy: -164.357 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: 8 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -1521.678931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.678931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.678931 (E_RNA) where: Base-Base interactions energy: -880.618 where: short stacking energy: -433.691 Base-Backbone interact. energy: -0.043 local terms energy: -641.017571 where: bonds (distance) C4'-P energy: -138.923 bonds (distance) P-C4' energy: -161.560 flat angles C4'-P-C4' energy: -153.390 flat angles P-C4'-P energy: -98.230 tors. eta vs tors. theta energy: -88.914 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: 1 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -1329.394627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.394627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.394627 (E_RNA) where: Base-Base interactions energy: -753.602 where: short stacking energy: -406.544 Base-Backbone interact. energy: -2.088 local terms energy: -573.704647 where: bonds (distance) C4'-P energy: -117.510 bonds (distance) P-C4' energy: -147.449 flat angles C4'-P-C4' energy: -151.064 flat angles P-C4'-P energy: -91.906 tors. eta vs tors. theta energy: -65.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -996.972948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.972948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.972948 (E_RNA) where: Base-Base interactions energy: -481.739 where: short stacking energy: -294.815 Base-Backbone interact. energy: 0.986 local terms energy: -516.219846 where: bonds (distance) C4'-P energy: -132.608 bonds (distance) P-C4' energy: -133.915 flat angles C4'-P-C4' energy: -135.121 flat angles P-C4'-P energy: -81.568 tors. eta vs tors. theta energy: -33.007 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: 3 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -826.312324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.312324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.312324 (E_RNA) where: Base-Base interactions energy: -318.090 where: short stacking energy: -221.530 Base-Backbone interact. energy: 0.865 local terms energy: -509.087211 where: bonds (distance) C4'-P energy: -157.946 bonds (distance) P-C4' energy: -142.687 flat angles C4'-P-C4' energy: -111.611 flat angles P-C4'-P energy: -91.544 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -688.065999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.065999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.065999 (E_RNA) where: Base-Base interactions energy: -289.325 where: short stacking energy: -244.706 Base-Backbone interact. energy: 3.659 local terms energy: -402.400432 where: bonds (distance) C4'-P energy: -118.537 bonds (distance) P-C4' energy: -130.057 flat angles C4'-P-C4' energy: -102.559 flat angles P-C4'-P energy: -70.629 tors. eta vs tors. theta energy: 19.381 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: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -559.209855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.209855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.209855 (E_RNA) where: Base-Base interactions energy: -166.508 where: short stacking energy: -145.557 Base-Backbone interact. energy: 4.079 local terms energy: -396.780752 where: bonds (distance) C4'-P energy: -126.620 bonds (distance) P-C4' energy: -134.898 flat angles C4'-P-C4' energy: -98.689 flat angles P-C4'-P energy: -73.322 tors. eta vs tors. theta energy: 36.748 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: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2176.181741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.181741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.181741 (E_RNA) where: Base-Base interactions energy: -1408.727 where: short stacking energy: -642.656 Base-Backbone interact. energy: -1.966 local terms energy: -765.488157 where: bonds (distance) C4'-P energy: -158.934 bonds (distance) P-C4' energy: -158.782 flat angles C4'-P-C4' energy: -176.127 flat angles P-C4'-P energy: -101.997 tors. eta vs tors. theta energy: -169.649 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: 7 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -1914.640975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.640975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.640975 (E_RNA) where: Base-Base interactions energy: -1203.745 where: short stacking energy: -595.339 Base-Backbone interact. energy: -5.006 local terms energy: -705.890475 where: bonds (distance) C4'-P energy: -137.617 bonds (distance) P-C4' energy: -151.296 flat angles C4'-P-C4' energy: -164.122 flat angles P-C4'-P energy: -103.249 tors. eta vs tors. theta energy: -149.606 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: 8 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -1611.510593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.510593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.510593 (E_RNA) where: Base-Base interactions energy: -943.150 where: short stacking energy: -518.184 Base-Backbone interact. energy: 2.389 local terms energy: -670.749577 where: bonds (distance) C4'-P energy: -162.927 bonds (distance) P-C4' energy: -142.933 flat angles C4'-P-C4' energy: -143.366 flat angles P-C4'-P energy: -97.781 tors. eta vs tors. theta energy: -123.743 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: 1 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -1359.350301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.350301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.350301 (E_RNA) where: Base-Base interactions energy: -734.035 where: short stacking energy: -417.453 Base-Backbone interact. energy: -2.816 local terms energy: -622.499855 where: bonds (distance) C4'-P energy: -141.468 bonds (distance) P-C4' energy: -154.951 flat angles C4'-P-C4' energy: -154.596 flat angles P-C4'-P energy: -99.408 tors. eta vs tors. theta energy: -72.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -1079.121888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.121888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.121888 (E_RNA) where: Base-Base interactions energy: -508.988 where: short stacking energy: -323.078 Base-Backbone interact. energy: -1.551 local terms energy: -568.582118 where: bonds (distance) C4'-P energy: -131.455 bonds (distance) P-C4' energy: -149.696 flat angles C4'-P-C4' energy: -149.258 flat angles P-C4'-P energy: -85.712 tors. eta vs tors. theta energy: -52.461 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: 3 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -807.788609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.788609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.788609 (E_RNA) where: Base-Base interactions energy: -312.985 where: short stacking energy: -219.880 Base-Backbone interact. energy: -1.327 local terms energy: -493.476197 where: bonds (distance) C4'-P energy: -161.777 bonds (distance) P-C4' energy: -129.464 flat angles C4'-P-C4' energy: -128.592 flat angles P-C4'-P energy: -77.424 tors. eta vs tors. theta energy: 3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -746.304151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.304151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.304151 (E_RNA) where: Base-Base interactions energy: -268.096 where: short stacking energy: -206.884 Base-Backbone interact. energy: 6.112 local terms energy: -484.319367 where: bonds (distance) C4'-P energy: -134.703 bonds (distance) P-C4' energy: -157.236 flat angles C4'-P-C4' energy: -126.750 flat angles P-C4'-P energy: -73.593 tors. eta vs tors. theta energy: 7.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -555.170172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.170172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.170172 (E_RNA) where: Base-Base interactions energy: -185.078 where: short stacking energy: -141.295 Base-Backbone interact. energy: 1.905 local terms energy: -371.997041 where: bonds (distance) C4'-P energy: -125.160 bonds (distance) P-C4' energy: -137.724 flat angles C4'-P-C4' energy: -105.308 flat angles P-C4'-P energy: -53.801 tors. eta vs tors. theta energy: 49.996 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: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2194.499916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.499916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.499916 (E_RNA) where: Base-Base interactions energy: -1426.565 where: short stacking energy: -661.604 Base-Backbone interact. energy: -2.949 local terms energy: -764.985529 where: bonds (distance) C4'-P energy: -157.171 bonds (distance) P-C4' energy: -164.353 flat angles C4'-P-C4' energy: -173.307 flat angles P-C4'-P energy: -108.954 tors. eta vs tors. theta energy: -161.201 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: 7 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -1912.701058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.701058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.701058 (E_RNA) where: Base-Base interactions energy: -1172.053 where: short stacking energy: -588.287 Base-Backbone interact. energy: -2.129 local terms energy: -738.519498 where: bonds (distance) C4'-P energy: -154.508 bonds (distance) P-C4' energy: -150.195 flat angles C4'-P-C4' energy: -155.376 flat angles P-C4'-P energy: -114.424 tors. eta vs tors. theta energy: -164.017 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: 8 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -1614.868501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.868501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.868501 (E_RNA) where: Base-Base interactions energy: -925.616 where: short stacking energy: -516.293 Base-Backbone interact. energy: 0.826 local terms energy: -690.078719 where: bonds (distance) C4'-P energy: -151.724 bonds (distance) P-C4' energy: -161.437 flat angles C4'-P-C4' energy: -169.627 flat angles P-C4'-P energy: -90.568 tors. eta vs tors. theta energy: -116.722 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: 1 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -1308.344386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.344386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.344386 (E_RNA) where: Base-Base interactions energy: -736.321 where: short stacking energy: -431.620 Base-Backbone interact. energy: -3.379 local terms energy: -568.644086 where: bonds (distance) C4'-P energy: -142.046 bonds (distance) P-C4' energy: -159.132 flat angles C4'-P-C4' energy: -136.310 flat angles P-C4'-P energy: -77.626 tors. eta vs tors. theta energy: -53.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -1042.256387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.256387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.256387 (E_RNA) where: Base-Base interactions energy: -527.302 where: short stacking energy: -333.430 Base-Backbone interact. energy: 1.984 local terms energy: -516.938102 where: bonds (distance) C4'-P energy: -140.212 bonds (distance) P-C4' energy: -140.297 flat angles C4'-P-C4' energy: -133.399 flat angles P-C4'-P energy: -72.760 tors. eta vs tors. theta energy: -30.270 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: 3 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -819.921256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.921256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.921256 (E_RNA) where: Base-Base interactions energy: -308.673 where: short stacking energy: -240.308 Base-Backbone interact. energy: -1.742 local terms energy: -509.506478 where: bonds (distance) C4'-P energy: -120.484 bonds (distance) P-C4' energy: -145.934 flat angles C4'-P-C4' energy: -122.816 flat angles P-C4'-P energy: -106.115 tors. eta vs tors. theta energy: -14.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -647.831536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.831536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.831536 (E_RNA) where: Base-Base interactions energy: -240.084 where: short stacking energy: -184.233 Base-Backbone interact. energy: -2.674 local terms energy: -405.073609 where: bonds (distance) C4'-P energy: -129.579 bonds (distance) P-C4' energy: -142.395 flat angles C4'-P-C4' energy: -114.806 flat angles P-C4'-P energy: -49.512 tors. eta vs tors. theta energy: 31.218 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: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -513.691765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.691765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.691765 (E_RNA) where: Base-Base interactions energy: -155.754 where: short stacking energy: -123.233 Base-Backbone interact. energy: -0.675 local terms energy: -357.263220 where: bonds (distance) C4'-P energy: -136.823 bonds (distance) P-C4' energy: -114.985 flat angles C4'-P-C4' energy: -100.312 flat angles P-C4'-P energy: -53.398 tors. eta vs tors. theta energy: 48.254 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: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2190.053599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.053599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.053599 (E_RNA) where: Base-Base interactions energy: -1447.865 where: short stacking energy: -657.742 Base-Backbone interact. energy: -0.355 local terms energy: -741.833339 where: bonds (distance) C4'-P energy: -146.436 bonds (distance) P-C4' energy: -149.873 flat angles C4'-P-C4' energy: -168.834 flat angles P-C4'-P energy: -108.996 tors. eta vs tors. theta energy: -167.694 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: 7 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -1915.917880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.917880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.917880 (E_RNA) where: Base-Base interactions energy: -1180.622 where: short stacking energy: -560.851 Base-Backbone interact. energy: -0.618 local terms energy: -734.677383 where: bonds (distance) C4'-P energy: -155.513 bonds (distance) P-C4' energy: -146.598 flat angles C4'-P-C4' energy: -151.000 flat angles P-C4'-P energy: -123.104 tors. eta vs tors. theta energy: -158.463 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: 8 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -1617.390810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.390810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.390810 (E_RNA) where: Base-Base interactions energy: -941.635 where: short stacking energy: -500.652 Base-Backbone interact. energy: 2.204 local terms energy: -677.959655 where: bonds (distance) C4'-P energy: -147.915 bonds (distance) P-C4' energy: -157.193 flat angles C4'-P-C4' energy: -158.453 flat angles P-C4'-P energy: -109.011 tors. eta vs tors. theta energy: -105.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -1379.409778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.409778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.409778 (E_RNA) where: Base-Base interactions energy: -773.519 where: short stacking energy: -435.575 Base-Backbone interact. energy: -2.055 local terms energy: -603.835886 where: bonds (distance) C4'-P energy: -147.340 bonds (distance) P-C4' energy: -162.652 flat angles C4'-P-C4' energy: -124.645 flat angles P-C4'-P energy: -84.013 tors. eta vs tors. theta energy: -85.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -1056.039708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.039708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.039708 (E_RNA) where: Base-Base interactions energy: -510.697 where: short stacking energy: -312.398 Base-Backbone interact. energy: 4.440 local terms energy: -549.782570 where: bonds (distance) C4'-P energy: -138.542 bonds (distance) P-C4' energy: -153.838 flat angles C4'-P-C4' energy: -125.619 flat angles P-C4'-P energy: -94.388 tors. eta vs tors. theta energy: -37.395 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: 3 ===================================== Write number: 385 Temperature: 1.221429 Total energy: -783.407670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.407670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.407670 (E_RNA) where: Base-Base interactions energy: -301.251 where: short stacking energy: -220.028 Base-Backbone interact. energy: -0.785 local terms energy: -481.371707 where: bonds (distance) C4'-P energy: -131.592 bonds (distance) P-C4' energy: -147.772 flat angles C4'-P-C4' energy: -130.872 flat angles P-C4'-P energy: -83.867 tors. eta vs tors. theta energy: 12.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -669.417713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.417713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.417713 (E_RNA) where: Base-Base interactions energy: -271.202 where: short stacking energy: -188.622 Base-Backbone interact. energy: 1.871 local terms energy: -400.086848 where: bonds (distance) C4'-P energy: -145.189 bonds (distance) P-C4' energy: -138.659 flat angles C4'-P-C4' energy: -125.894 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: 48.314 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: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -541.144430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.144430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.144430 (E_RNA) where: Base-Base interactions energy: -161.096 where: short stacking energy: -131.964 Base-Backbone interact. energy: 0.942 local terms energy: -380.990032 where: bonds (distance) C4'-P energy: -111.806 bonds (distance) P-C4' energy: -137.191 flat angles C4'-P-C4' energy: -119.051 flat angles P-C4'-P energy: -66.876 tors. eta vs tors. theta energy: 53.933 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: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2205.216186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.216186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.216186 (E_RNA) where: Base-Base interactions energy: -1433.034 where: short stacking energy: -657.390 Base-Backbone interact. energy: -2.598 local terms energy: -769.583627 where: bonds (distance) C4'-P energy: -154.591 bonds (distance) P-C4' energy: -159.418 flat angles C4'-P-C4' energy: -164.563 flat angles P-C4'-P energy: -119.338 tors. eta vs tors. theta energy: -171.675 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: 7 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -1852.866324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.866324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.866324 (E_RNA) where: Base-Base interactions energy: -1152.956 where: short stacking energy: -546.691 Base-Backbone interact. energy: -2.119 local terms energy: -697.792064 where: bonds (distance) C4'-P energy: -140.742 bonds (distance) P-C4' energy: -159.077 flat angles C4'-P-C4' energy: -154.752 flat angles P-C4'-P energy: -99.765 tors. eta vs tors. theta energy: -143.456 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: 8 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -1596.090318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.090318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.090318 (E_RNA) where: Base-Base interactions energy: -921.244 where: short stacking energy: -497.651 Base-Backbone interact. energy: 0.733 local terms energy: -675.578693 where: bonds (distance) C4'-P energy: -147.358 bonds (distance) P-C4' energy: -158.648 flat angles C4'-P-C4' energy: -157.081 flat angles P-C4'-P energy: -96.843 tors. eta vs tors. theta energy: -115.648 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: 1 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -1383.295277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.295277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.295277 (E_RNA) where: Base-Base interactions energy: -776.130 where: short stacking energy: -441.170 Base-Backbone interact. energy: -0.288 local terms energy: -606.877480 where: bonds (distance) C4'-P energy: -147.941 bonds (distance) P-C4' energy: -137.525 flat angles C4'-P-C4' energy: -148.779 flat angles P-C4'-P energy: -88.248 tors. eta vs tors. theta energy: -84.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -1079.223090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.223090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.223090 (E_RNA) where: Base-Base interactions energy: -526.996 where: short stacking energy: -349.910 Base-Backbone interact. energy: -0.017 local terms energy: -552.210517 where: bonds (distance) C4'-P energy: -132.913 bonds (distance) P-C4' energy: -155.012 flat angles C4'-P-C4' energy: -141.537 flat angles P-C4'-P energy: -77.215 tors. eta vs tors. theta energy: -45.533 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: 3 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -775.145426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.145426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.145426 (E_RNA) where: Base-Base interactions energy: -314.392 where: short stacking energy: -234.505 Base-Backbone interact. energy: -1.735 local terms energy: -459.018278 where: bonds (distance) C4'-P energy: -143.442 bonds (distance) P-C4' energy: -133.791 flat angles C4'-P-C4' energy: -97.392 flat angles P-C4'-P energy: -82.607 tors. eta vs tors. theta energy: -1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -679.575824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.575824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.575824 (E_RNA) where: Base-Base interactions energy: -259.409 where: short stacking energy: -186.208 Base-Backbone interact. energy: 3.202 local terms energy: -423.368506 where: bonds (distance) C4'-P energy: -106.433 bonds (distance) P-C4' energy: -149.519 flat angles C4'-P-C4' energy: -123.159 flat angles P-C4'-P energy: -78.051 tors. eta vs tors. theta energy: 33.793 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: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -538.460942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.460942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.460942 (E_RNA) where: Base-Base interactions energy: -180.270 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.674 local terms energy: -357.517111 where: bonds (distance) C4'-P energy: -107.347 bonds (distance) P-C4' energy: -134.304 flat angles C4'-P-C4' energy: -118.168 flat angles P-C4'-P energy: -57.433 tors. eta vs tors. theta energy: 59.736 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: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2212.744094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.744094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.744094 (E_RNA) where: Base-Base interactions energy: -1450.197 where: short stacking energy: -666.376 Base-Backbone interact. energy: -5.730 local terms energy: -756.817188 where: bonds (distance) C4'-P energy: -150.461 bonds (distance) P-C4' energy: -154.731 flat angles C4'-P-C4' energy: -163.145 flat angles P-C4'-P energy: -122.214 tors. eta vs tors. theta energy: -166.267 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: 7 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -1838.654240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.654240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.654240 (E_RNA) where: Base-Base interactions energy: -1110.266 where: short stacking energy: -530.021 Base-Backbone interact. energy: 0.209 local terms energy: -728.597354 where: bonds (distance) C4'-P energy: -155.833 bonds (distance) P-C4' energy: -161.786 flat angles C4'-P-C4' energy: -177.889 flat angles P-C4'-P energy: -107.611 tors. eta vs tors. theta energy: -125.478 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: 8 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -1631.240181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.240181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.240181 (E_RNA) where: Base-Base interactions energy: -931.716 where: short stacking energy: -521.400 Base-Backbone interact. energy: -1.206 local terms energy: -698.317553 where: bonds (distance) C4'-P energy: -149.125 bonds (distance) P-C4' energy: -179.022 flat angles C4'-P-C4' energy: -146.587 flat angles P-C4'-P energy: -102.050 tors. eta vs tors. theta energy: -121.534 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: 1 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -1362.742361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.742361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.742361 (E_RNA) where: Base-Base interactions energy: -767.975 where: short stacking energy: -426.546 Base-Backbone interact. energy: -2.117 local terms energy: -592.650694 where: bonds (distance) C4'-P energy: -142.772 bonds (distance) P-C4' energy: -131.961 flat angles C4'-P-C4' energy: -155.534 flat angles P-C4'-P energy: -85.680 tors. eta vs tors. theta energy: -76.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -1083.968478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.968478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.968478 (E_RNA) where: Base-Base interactions energy: -516.439 where: short stacking energy: -340.626 Base-Backbone interact. energy: 0.970 local terms energy: -568.499274 where: bonds (distance) C4'-P energy: -140.292 bonds (distance) P-C4' energy: -148.330 flat angles C4'-P-C4' energy: -138.169 flat angles P-C4'-P energy: -87.177 tors. eta vs tors. theta energy: -54.531 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: 3 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -819.898157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.898157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.898157 (E_RNA) where: Base-Base interactions energy: -337.975 where: short stacking energy: -261.852 Base-Backbone interact. energy: 0.312 local terms energy: -482.235494 where: bonds (distance) C4'-P energy: -141.470 bonds (distance) P-C4' energy: -156.884 flat angles C4'-P-C4' energy: -114.684 flat angles P-C4'-P energy: -75.507 tors. eta vs tors. theta energy: 6.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -655.160843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.160843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.160843 (E_RNA) where: Base-Base interactions energy: -238.892 where: short stacking energy: -163.155 Base-Backbone interact. energy: 2.419 local terms energy: -418.688624 where: bonds (distance) C4'-P energy: -127.020 bonds (distance) P-C4' energy: -147.523 flat angles C4'-P-C4' energy: -124.531 flat angles P-C4'-P energy: -61.771 tors. eta vs tors. theta energy: 42.156 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: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -523.901159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.901159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.901159 (E_RNA) where: Base-Base interactions energy: -151.414 where: short stacking energy: -127.016 Base-Backbone interact. energy: -2.226 local terms energy: -370.261668 where: bonds (distance) C4'-P energy: -135.239 bonds (distance) P-C4' energy: -123.718 flat angles C4'-P-C4' energy: -91.370 flat angles P-C4'-P energy: -75.814 tors. eta vs tors. theta energy: 55.881 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: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2206.166837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.166837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.166837 (E_RNA) where: Base-Base interactions energy: -1438.590 where: short stacking energy: -666.874 Base-Backbone interact. energy: -1.817 local terms energy: -765.760747 where: bonds (distance) C4'-P energy: -155.725 bonds (distance) P-C4' energy: -157.252 flat angles C4'-P-C4' energy: -172.051 flat angles P-C4'-P energy: -109.867 tors. eta vs tors. theta energy: -170.865 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: 7 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -1853.015719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.015719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.015719 (E_RNA) where: Base-Base interactions energy: -1147.727 where: short stacking energy: -564.786 Base-Backbone interact. energy: -0.863 local terms energy: -704.425549 where: bonds (distance) C4'-P energy: -148.016 bonds (distance) P-C4' energy: -160.667 flat angles C4'-P-C4' energy: -152.229 flat angles P-C4'-P energy: -106.597 tors. eta vs tors. theta energy: -136.916 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: 8 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -1595.780489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.780489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.780489 (E_RNA) where: Base-Base interactions energy: -936.262 where: short stacking energy: -505.545 Base-Backbone interact. energy: 1.529 local terms energy: -661.047624 where: bonds (distance) C4'-P energy: -147.207 bonds (distance) P-C4' energy: -146.967 flat angles C4'-P-C4' energy: -156.284 flat angles P-C4'-P energy: -100.041 tors. eta vs tors. theta energy: -110.548 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: 1 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -1340.307979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.307979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.307979 (E_RNA) where: Base-Base interactions energy: -742.864 where: short stacking energy: -423.627 Base-Backbone interact. energy: 2.994 local terms energy: -600.438370 where: bonds (distance) C4'-P energy: -135.456 bonds (distance) P-C4' energy: -143.634 flat angles C4'-P-C4' energy: -154.749 flat angles P-C4'-P energy: -107.033 tors. eta vs tors. theta energy: -59.567 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: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -1089.315158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.315158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.315158 (E_RNA) where: Base-Base interactions energy: -561.237 where: short stacking energy: -349.837 Base-Backbone interact. energy: -1.939 local terms energy: -526.138677 where: bonds (distance) C4'-P energy: -131.737 bonds (distance) P-C4' energy: -140.353 flat angles C4'-P-C4' energy: -150.637 flat angles P-C4'-P energy: -72.241 tors. eta vs tors. theta energy: -31.170 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: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -804.226540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.226540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.226540 (E_RNA) where: Base-Base interactions energy: -311.841 where: short stacking energy: -257.487 Base-Backbone interact. energy: 2.772 local terms energy: -495.157335 where: bonds (distance) C4'-P energy: -145.232 bonds (distance) P-C4' energy: -143.305 flat angles C4'-P-C4' energy: -130.232 flat angles P-C4'-P energy: -74.655 tors. eta vs tors. theta energy: -1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -654.062093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.062093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.062093 (E_RNA) where: Base-Base interactions energy: -256.072 where: short stacking energy: -189.400 Base-Backbone interact. energy: 1.539 local terms energy: -399.528991 where: bonds (distance) C4'-P energy: -121.875 bonds (distance) P-C4' energy: -118.376 flat angles C4'-P-C4' energy: -107.054 flat angles P-C4'-P energy: -61.391 tors. eta vs tors. theta energy: 9.167 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: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -571.337619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.337619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.337619 (E_RNA) where: Base-Base interactions energy: -192.595 where: short stacking energy: -163.679 Base-Backbone interact. energy: 10.404 local terms energy: -389.146818 where: bonds (distance) C4'-P energy: -120.009 bonds (distance) P-C4' energy: -129.297 flat angles C4'-P-C4' energy: -115.514 flat angles P-C4'-P energy: -66.635 tors. eta vs tors. theta energy: 42.309 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: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2174.061175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.061175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.061175 (E_RNA) where: Base-Base interactions energy: -1441.893 where: short stacking energy: -654.251 Base-Backbone interact. energy: -3.394 local terms energy: -728.774426 where: bonds (distance) C4'-P energy: -141.883 bonds (distance) P-C4' energy: -138.900 flat angles C4'-P-C4' energy: -167.683 flat angles P-C4'-P energy: -116.265 tors. eta vs tors. theta energy: -164.043 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: 7 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -1844.303427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.303427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.303427 (E_RNA) where: Base-Base interactions energy: -1141.798 where: short stacking energy: -567.277 Base-Backbone interact. energy: -1.115 local terms energy: -701.390603 where: bonds (distance) C4'-P energy: -149.382 bonds (distance) P-C4' energy: -159.958 flat angles C4'-P-C4' energy: -154.873 flat angles P-C4'-P energy: -101.565 tors. eta vs tors. theta energy: -135.612 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: 8 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -1609.952484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.952484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.952484 (E_RNA) where: Base-Base interactions energy: -918.166 where: short stacking energy: -482.694 Base-Backbone interact. energy: 0.187 local terms energy: -691.973828 where: bonds (distance) C4'-P energy: -143.283 bonds (distance) P-C4' energy: -155.198 flat angles C4'-P-C4' energy: -166.906 flat angles P-C4'-P energy: -118.802 tors. eta vs tors. theta energy: -107.784 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: 1 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -1334.782679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.782679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.782679 (E_RNA) where: Base-Base interactions energy: -722.289 where: short stacking energy: -388.538 Base-Backbone interact. energy: -1.878 local terms energy: -610.615165 where: bonds (distance) C4'-P energy: -143.528 bonds (distance) P-C4' energy: -140.296 flat angles C4'-P-C4' energy: -156.984 flat angles P-C4'-P energy: -99.471 tors. eta vs tors. theta energy: -70.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -1063.450449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.450449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.450449 (E_RNA) where: Base-Base interactions energy: -516.384 where: short stacking energy: -302.600 Base-Backbone interact. energy: 0.878 local terms energy: -547.944454 where: bonds (distance) C4'-P energy: -136.393 bonds (distance) P-C4' energy: -141.282 flat angles C4'-P-C4' energy: -130.762 flat angles P-C4'-P energy: -84.485 tors. eta vs tors. theta energy: -55.022 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: 3 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -791.342779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.342779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.342779 (E_RNA) where: Base-Base interactions energy: -342.852 where: short stacking energy: -248.286 Base-Backbone interact. energy: 1.780 local terms energy: -450.270573 where: bonds (distance) C4'-P energy: -133.288 bonds (distance) P-C4' energy: -141.387 flat angles C4'-P-C4' energy: -111.904 flat angles P-C4'-P energy: -73.948 tors. eta vs tors. theta energy: 10.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -670.298771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.298771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.298771 (E_RNA) where: Base-Base interactions energy: -235.074 where: short stacking energy: -163.684 Base-Backbone interact. energy: -3.388 local terms energy: -431.836935 where: bonds (distance) C4'-P energy: -130.240 bonds (distance) P-C4' energy: -141.988 flat angles C4'-P-C4' energy: -111.025 flat angles P-C4'-P energy: -77.411 tors. eta vs tors. theta energy: 28.827 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: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -583.342443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.342443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.342443 (E_RNA) where: Base-Base interactions energy: -186.997 where: short stacking energy: -165.015 Base-Backbone interact. energy: 3.519 local terms energy: -399.864836 where: bonds (distance) C4'-P energy: -122.210 bonds (distance) P-C4' energy: -135.031 flat angles C4'-P-C4' energy: -107.408 flat angles P-C4'-P energy: -62.372 tors. eta vs tors. theta energy: 27.156 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: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2182.544730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.544730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.544730 (E_RNA) where: Base-Base interactions energy: -1418.351 where: short stacking energy: -656.575 Base-Backbone interact. energy: -2.940 local terms energy: -761.253327 where: bonds (distance) C4'-P energy: -159.478 bonds (distance) P-C4' energy: -154.387 flat angles C4'-P-C4' energy: -160.952 flat angles P-C4'-P energy: -105.420 tors. eta vs tors. theta energy: -181.016 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: 7 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -1836.440733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.440733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.440733 (E_RNA) where: Base-Base interactions energy: -1139.080 where: short stacking energy: -568.158 Base-Backbone interact. energy: 1.005 local terms energy: -698.365556 where: bonds (distance) C4'-P energy: -154.321 bonds (distance) P-C4' energy: -148.149 flat angles C4'-P-C4' energy: -158.025 flat angles P-C4'-P energy: -89.574 tors. eta vs tors. theta energy: -148.297 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: 8 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -1581.606703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.606703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.606703 (E_RNA) where: Base-Base interactions energy: -927.837 where: short stacking energy: -489.258 Base-Backbone interact. energy: -2.639 local terms energy: -651.130788 where: bonds (distance) C4'-P energy: -136.890 bonds (distance) P-C4' energy: -150.607 flat angles C4'-P-C4' energy: -155.710 flat angles P-C4'-P energy: -101.079 tors. eta vs tors. theta energy: -106.845 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: 1 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -1316.207895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.207895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.207895 (E_RNA) where: Base-Base interactions energy: -707.362 where: short stacking energy: -426.422 Base-Backbone interact. energy: 3.368 local terms energy: -612.213516 where: bonds (distance) C4'-P energy: -139.064 bonds (distance) P-C4' energy: -149.305 flat angles C4'-P-C4' energy: -150.703 flat angles P-C4'-P energy: -83.830 tors. eta vs tors. theta energy: -89.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -1071.781033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.781033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.781033 (E_RNA) where: Base-Base interactions energy: -545.401 where: short stacking energy: -338.424 Base-Backbone interact. energy: -2.816 local terms energy: -523.563587 where: bonds (distance) C4'-P energy: -113.801 bonds (distance) P-C4' energy: -136.535 flat angles C4'-P-C4' energy: -140.148 flat angles P-C4'-P energy: -88.085 tors. eta vs tors. theta energy: -44.994 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: 3 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -798.975556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.975556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.975556 (E_RNA) where: Base-Base interactions energy: -324.073 where: short stacking energy: -241.667 Base-Backbone interact. energy: 4.131 local terms energy: -479.033150 where: bonds (distance) C4'-P energy: -143.125 bonds (distance) P-C4' energy: -138.922 flat angles C4'-P-C4' energy: -121.987 flat angles P-C4'-P energy: -63.967 tors. eta vs tors. theta energy: -11.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -715.823477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.823477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.823477 (E_RNA) where: Base-Base interactions energy: -277.696 where: short stacking energy: -204.935 Base-Backbone interact. energy: -2.500 local terms energy: -435.627458 where: bonds (distance) C4'-P energy: -118.236 bonds (distance) P-C4' energy: -137.102 flat angles C4'-P-C4' energy: -135.544 flat angles P-C4'-P energy: -72.610 tors. eta vs tors. theta energy: 27.864 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: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -527.981083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.981083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.981083 (E_RNA) where: Base-Base interactions energy: -136.324 where: short stacking energy: -118.088 Base-Backbone interact. energy: 1.878 local terms energy: -393.535394 where: bonds (distance) C4'-P energy: -152.406 bonds (distance) P-C4' energy: -129.453 flat angles C4'-P-C4' energy: -119.299 flat angles P-C4'-P energy: -48.139 tors. eta vs tors. theta energy: 55.761 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: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2205.006080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.006080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.006080 (E_RNA) where: Base-Base interactions energy: -1453.873 where: short stacking energy: -674.306 Base-Backbone interact. energy: -2.669 local terms energy: -748.464971 where: bonds (distance) C4'-P energy: -141.033 bonds (distance) P-C4' energy: -155.268 flat angles C4'-P-C4' energy: -164.368 flat angles P-C4'-P energy: -112.421 tors. eta vs tors. theta energy: -175.376 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: 7 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -1858.329065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.329065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.329065 (E_RNA) where: Base-Base interactions energy: -1126.458 where: short stacking energy: -569.432 Base-Backbone interact. energy: -4.013 local terms energy: -727.858418 where: bonds (distance) C4'-P energy: -152.686 bonds (distance) P-C4' energy: -169.275 flat angles C4'-P-C4' energy: -164.653 flat angles P-C4'-P energy: -109.053 tors. eta vs tors. theta energy: -132.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -1662.169444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.169444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.169444 (E_RNA) where: Base-Base interactions energy: -964.045 where: short stacking energy: -565.685 Base-Backbone interact. energy: -4.873 local terms energy: -693.251498 where: bonds (distance) C4'-P energy: -152.277 bonds (distance) P-C4' energy: -161.047 flat angles C4'-P-C4' energy: -162.434 flat angles P-C4'-P energy: -89.520 tors. eta vs tors. theta energy: -127.972 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: 1 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -1306.943826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.943826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.943826 (E_RNA) where: Base-Base interactions energy: -710.278 where: short stacking energy: -410.429 Base-Backbone interact. energy: -0.193 local terms energy: -596.472680 where: bonds (distance) C4'-P energy: -142.343 bonds (distance) P-C4' energy: -159.042 flat angles C4'-P-C4' energy: -120.778 flat angles P-C4'-P energy: -90.069 tors. eta vs tors. theta energy: -84.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -1026.622879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.622879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.622879 (E_RNA) where: Base-Base interactions energy: -516.826 where: short stacking energy: -313.755 Base-Backbone interact. energy: -0.149 local terms energy: -509.647900 where: bonds (distance) C4'-P energy: -129.979 bonds (distance) P-C4' energy: -142.133 flat angles C4'-P-C4' energy: -140.928 flat angles P-C4'-P energy: -71.345 tors. eta vs tors. theta energy: -25.263 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: 3 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -775.012680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.012680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.012680 (E_RNA) where: Base-Base interactions energy: -290.093 where: short stacking energy: -220.361 Base-Backbone interact. energy: 2.021 local terms energy: -486.940048 where: bonds (distance) C4'-P energy: -151.203 bonds (distance) P-C4' energy: -148.266 flat angles C4'-P-C4' energy: -118.243 flat angles P-C4'-P energy: -78.897 tors. eta vs tors. theta energy: 9.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -632.731004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.731004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.731004 (E_RNA) where: Base-Base interactions energy: -214.978 where: short stacking energy: -149.710 Base-Backbone interact. energy: -1.639 local terms energy: -416.113732 where: bonds (distance) C4'-P energy: -134.677 bonds (distance) P-C4' energy: -121.705 flat angles C4'-P-C4' energy: -120.923 flat angles P-C4'-P energy: -94.988 tors. eta vs tors. theta energy: 56.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -594.746384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.746384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.746384 (E_RNA) where: Base-Base interactions energy: -222.530 where: short stacking energy: -182.672 Base-Backbone interact. energy: -1.345 local terms energy: -370.871356 where: bonds (distance) C4'-P energy: -123.442 bonds (distance) P-C4' energy: -117.019 flat angles C4'-P-C4' energy: -109.523 flat angles P-C4'-P energy: -44.004 tors. eta vs tors. theta energy: 23.117 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: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2208.041744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.041744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.041744 (E_RNA) where: Base-Base interactions energy: -1404.536 where: short stacking energy: -650.412 Base-Backbone interact. energy: -4.039 local terms energy: -799.467593 where: bonds (distance) C4'-P energy: -165.479 bonds (distance) P-C4' energy: -168.432 flat angles C4'-P-C4' energy: -180.825 flat angles P-C4'-P energy: -104.951 tors. eta vs tors. theta energy: -179.781 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: 7 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -1948.428093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.428093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.428093 (E_RNA) where: Base-Base interactions energy: -1212.306 where: short stacking energy: -578.703 Base-Backbone interact. energy: 0.951 local terms energy: -737.073761 where: bonds (distance) C4'-P energy: -165.162 bonds (distance) P-C4' energy: -144.524 flat angles C4'-P-C4' energy: -159.791 flat angles P-C4'-P energy: -109.681 tors. eta vs tors. theta energy: -157.917 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: 8 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -1551.018222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.018222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.018222 (E_RNA) where: Base-Base interactions energy: -912.136 where: short stacking energy: -492.302 Base-Backbone interact. energy: -2.131 local terms energy: -636.751530 where: bonds (distance) C4'-P energy: -134.226 bonds (distance) P-C4' energy: -151.639 flat angles C4'-P-C4' energy: -154.321 flat angles P-C4'-P energy: -99.624 tors. eta vs tors. theta energy: -96.942 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: 1 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -1324.836192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.836192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.836192 (E_RNA) where: Base-Base interactions energy: -709.586 where: short stacking energy: -395.935 Base-Backbone interact. energy: -0.408 local terms energy: -614.842294 where: bonds (distance) C4'-P energy: -143.273 bonds (distance) P-C4' energy: -150.402 flat angles C4'-P-C4' energy: -157.187 flat angles P-C4'-P energy: -86.556 tors. eta vs tors. theta energy: -77.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -1074.380018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.380018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.380018 (E_RNA) where: Base-Base interactions energy: -557.920 where: short stacking energy: -311.966 Base-Backbone interact. energy: 2.141 local terms energy: -518.601223 where: bonds (distance) C4'-P energy: -139.294 bonds (distance) P-C4' energy: -139.551 flat angles C4'-P-C4' energy: -137.608 flat angles P-C4'-P energy: -68.782 tors. eta vs tors. theta energy: -33.366 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: 3 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -769.103309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.103309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.103309 (E_RNA) where: Base-Base interactions energy: -322.081 where: short stacking energy: -202.119 Base-Backbone interact. energy: 9.603 local terms energy: -456.624660 where: bonds (distance) C4'-P energy: -135.138 bonds (distance) P-C4' energy: -144.463 flat angles C4'-P-C4' energy: -108.225 flat angles P-C4'-P energy: -80.595 tors. eta vs tors. theta energy: 11.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -700.824891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.824891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.824891 (E_RNA) where: Base-Base interactions energy: -287.969 where: short stacking energy: -219.989 Base-Backbone interact. energy: 2.568 local terms energy: -415.424025 where: bonds (distance) C4'-P energy: -125.845 bonds (distance) P-C4' energy: -127.685 flat angles C4'-P-C4' energy: -121.121 flat angles P-C4'-P energy: -58.536 tors. eta vs tors. theta energy: 17.763 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: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -590.851657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.851657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.851657 (E_RNA) where: Base-Base interactions energy: -209.716 where: short stacking energy: -186.261 Base-Backbone interact. energy: -1.527 local terms energy: -379.609000 where: bonds (distance) C4'-P energy: -125.156 bonds (distance) P-C4' energy: -120.219 flat angles C4'-P-C4' energy: -116.428 flat angles P-C4'-P energy: -49.337 tors. eta vs tors. theta energy: 31.531 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: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2191.146974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.146974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.146974 (E_RNA) where: Base-Base interactions energy: -1415.938 where: short stacking energy: -671.123 Base-Backbone interact. energy: -6.153 local terms energy: -769.056006 where: bonds (distance) C4'-P energy: -153.971 bonds (distance) P-C4' energy: -157.189 flat angles C4'-P-C4' energy: -178.991 flat angles P-C4'-P energy: -113.466 tors. eta vs tors. theta energy: -165.438 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: 7 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -1950.047587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.047587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.047587 (E_RNA) where: Base-Base interactions energy: -1220.797 where: short stacking energy: -610.361 Base-Backbone interact. energy: -1.943 local terms energy: -727.307127 where: bonds (distance) C4'-P energy: -147.368 bonds (distance) P-C4' energy: -178.624 flat angles C4'-P-C4' energy: -158.381 flat angles P-C4'-P energy: -87.740 tors. eta vs tors. theta energy: -155.194 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: 8 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -1599.574833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.574833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.574833 (E_RNA) where: Base-Base interactions energy: -925.752 where: short stacking energy: -507.714 Base-Backbone interact. energy: -3.202 local terms energy: -670.620731 where: bonds (distance) C4'-P energy: -143.238 bonds (distance) P-C4' energy: -166.115 flat angles C4'-P-C4' energy: -148.779 flat angles P-C4'-P energy: -98.653 tors. eta vs tors. theta energy: -113.835 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: 1 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -1343.946307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.946307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.946307 (E_RNA) where: Base-Base interactions energy: -748.740 where: short stacking energy: -404.790 Base-Backbone interact. energy: 0.444 local terms energy: -595.650132 where: bonds (distance) C4'-P energy: -154.770 bonds (distance) P-C4' energy: -148.333 flat angles C4'-P-C4' energy: -134.322 flat angles P-C4'-P energy: -73.243 tors. eta vs tors. theta energy: -84.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -1109.378917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.378917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.378917 (E_RNA) where: Base-Base interactions energy: -563.771 where: short stacking energy: -323.291 Base-Backbone interact. energy: 7.203 local terms energy: -552.810425 where: bonds (distance) C4'-P energy: -142.135 bonds (distance) P-C4' energy: -153.704 flat angles C4'-P-C4' energy: -125.026 flat angles P-C4'-P energy: -88.288 tors. eta vs tors. theta energy: -43.658 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: 3 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -744.853581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.853581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.853581 (E_RNA) where: Base-Base interactions energy: -291.760 where: short stacking energy: -215.864 Base-Backbone interact. energy: -1.389 local terms energy: -451.704877 where: bonds (distance) C4'-P energy: -116.988 bonds (distance) P-C4' energy: -163.451 flat angles C4'-P-C4' energy: -123.781 flat angles P-C4'-P energy: -55.122 tors. eta vs tors. theta energy: 7.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -697.667627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.667627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.667627 (E_RNA) where: Base-Base interactions energy: -244.128 where: short stacking energy: -169.981 Base-Backbone interact. energy: -1.249 local terms energy: -452.291179 where: bonds (distance) C4'-P energy: -135.957 bonds (distance) P-C4' energy: -141.612 flat angles C4'-P-C4' energy: -117.654 flat angles P-C4'-P energy: -72.837 tors. eta vs tors. theta energy: 15.769 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: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -562.918794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.918794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.918794 (E_RNA) where: Base-Base interactions energy: -186.767 where: short stacking energy: -158.606 Base-Backbone interact. energy: 4.376 local terms energy: -380.528341 where: bonds (distance) C4'-P energy: -135.769 bonds (distance) P-C4' energy: -159.029 flat angles C4'-P-C4' energy: -83.713 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: 45.791 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: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2198.949069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.949069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.949069 (E_RNA) where: Base-Base interactions energy: -1401.322 where: short stacking energy: -644.293 Base-Backbone interact. energy: -4.630 local terms energy: -792.997431 where: bonds (distance) C4'-P energy: -156.512 bonds (distance) P-C4' energy: -160.103 flat angles C4'-P-C4' energy: -183.976 flat angles P-C4'-P energy: -119.891 tors. eta vs tors. theta energy: -172.516 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: 7 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -1915.744765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.744765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.744765 (E_RNA) where: Base-Base interactions energy: -1182.136 where: short stacking energy: -586.768 Base-Backbone interact. energy: -3.334 local terms energy: -730.274577 where: bonds (distance) C4'-P energy: -153.885 bonds (distance) P-C4' energy: -151.903 flat angles C4'-P-C4' energy: -165.658 flat angles P-C4'-P energy: -108.176 tors. eta vs tors. theta energy: -150.652 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: 8 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -1603.283498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.283498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.283498 (E_RNA) where: Base-Base interactions energy: -916.739 where: short stacking energy: -505.022 Base-Backbone interact. energy: -1.880 local terms energy: -684.663833 where: bonds (distance) C4'-P energy: -148.943 bonds (distance) P-C4' energy: -156.093 flat angles C4'-P-C4' energy: -163.640 flat angles P-C4'-P energy: -91.111 tors. eta vs tors. theta energy: -124.876 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: 1 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -1279.412415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.412415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.412415 (E_RNA) where: Base-Base interactions energy: -699.048 where: short stacking energy: -401.728 Base-Backbone interact. energy: -3.123 local terms energy: -577.241843 where: bonds (distance) C4'-P energy: -146.661 bonds (distance) P-C4' energy: -167.913 flat angles C4'-P-C4' energy: -127.712 flat angles P-C4'-P energy: -75.806 tors. eta vs tors. theta energy: -59.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -1093.731494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.731494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.731494 (E_RNA) where: Base-Base interactions energy: -563.742 where: short stacking energy: -316.719 Base-Backbone interact. energy: -4.055 local terms energy: -525.933929 where: bonds (distance) C4'-P energy: -133.673 bonds (distance) P-C4' energy: -141.782 flat angles C4'-P-C4' energy: -136.112 flat angles P-C4'-P energy: -78.745 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -776.563024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.563024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.563024 (E_RNA) where: Base-Base interactions energy: -304.892 where: short stacking energy: -233.824 Base-Backbone interact. energy: -3.556 local terms energy: -468.115285 where: bonds (distance) C4'-P energy: -146.835 bonds (distance) P-C4' energy: -141.314 flat angles C4'-P-C4' energy: -118.952 flat angles P-C4'-P energy: -75.590 tors. eta vs tors. theta energy: 14.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -632.919053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.919053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.919053 (E_RNA) where: Base-Base interactions energy: -275.363 where: short stacking energy: -201.377 Base-Backbone interact. energy: 7.859 local terms energy: -365.415473 where: bonds (distance) C4'-P energy: -141.426 bonds (distance) P-C4' energy: -107.083 flat angles C4'-P-C4' energy: -104.115 flat angles P-C4'-P energy: -55.422 tors. eta vs tors. theta energy: 42.631 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: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -600.625732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.625732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.625732 (E_RNA) where: Base-Base interactions energy: -225.061 where: short stacking energy: -172.946 Base-Backbone interact. energy: 3.301 local terms energy: -378.866149 where: bonds (distance) C4'-P energy: -99.651 bonds (distance) P-C4' energy: -129.449 flat angles C4'-P-C4' energy: -111.151 flat angles P-C4'-P energy: -60.921 tors. eta vs tors. theta energy: 22.307 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: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2219.409109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.409109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.409109 (E_RNA) where: Base-Base interactions energy: -1444.712 where: short stacking energy: -626.621 Base-Backbone interact. energy: -5.398 local terms energy: -769.298520 where: bonds (distance) C4'-P energy: -157.237 bonds (distance) P-C4' energy: -162.532 flat angles C4'-P-C4' energy: -166.784 flat angles P-C4'-P energy: -118.908 tors. eta vs tors. theta energy: -163.838 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: 7 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -1917.603876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.603876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.603876 (E_RNA) where: Base-Base interactions energy: -1167.443 where: short stacking energy: -591.905 Base-Backbone interact. energy: -0.459 local terms energy: -749.701595 where: bonds (distance) C4'-P energy: -149.431 bonds (distance) P-C4' energy: -158.417 flat angles C4'-P-C4' energy: -174.963 flat angles P-C4'-P energy: -112.459 tors. eta vs tors. theta energy: -154.432 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: 8 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -1574.110472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.110472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.110472 (E_RNA) where: Base-Base interactions energy: -920.629 where: short stacking energy: -498.395 Base-Backbone interact. energy: 2.796 local terms energy: -656.277832 where: bonds (distance) C4'-P energy: -146.242 bonds (distance) P-C4' energy: -158.743 flat angles C4'-P-C4' energy: -140.085 flat angles P-C4'-P energy: -99.120 tors. eta vs tors. theta energy: -112.087 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: 1 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -1280.794599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.794599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.794599 (E_RNA) where: Base-Base interactions energy: -673.031 where: short stacking energy: -412.591 Base-Backbone interact. energy: 6.465 local terms energy: -614.228417 where: bonds (distance) C4'-P energy: -143.383 bonds (distance) P-C4' energy: -158.851 flat angles C4'-P-C4' energy: -137.613 flat angles P-C4'-P energy: -91.934 tors. eta vs tors. theta energy: -82.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -1083.596688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.596688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.596688 (E_RNA) where: Base-Base interactions energy: -555.541 where: short stacking energy: -354.448 Base-Backbone interact. energy: 3.480 local terms energy: -531.535311 where: bonds (distance) C4'-P energy: -118.899 bonds (distance) P-C4' energy: -156.126 flat angles C4'-P-C4' energy: -140.752 flat angles P-C4'-P energy: -79.731 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -788.175040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.175040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.175040 (E_RNA) where: Base-Base interactions energy: -333.810 where: short stacking energy: -229.662 Base-Backbone interact. energy: -0.703 local terms energy: -453.662549 where: bonds (distance) C4'-P energy: -131.328 bonds (distance) P-C4' energy: -141.333 flat angles C4'-P-C4' energy: -110.572 flat angles P-C4'-P energy: -75.534 tors. eta vs tors. theta energy: 5.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -626.015332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.015332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.015332 (E_RNA) where: Base-Base interactions energy: -237.860 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.519 local terms energy: -387.636759 where: bonds (distance) C4'-P energy: -126.634 bonds (distance) P-C4' energy: -135.626 flat angles C4'-P-C4' energy: -107.166 flat angles P-C4'-P energy: -55.341 tors. eta vs tors. theta energy: 37.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -625.652940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.652940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.652940 (E_RNA) where: Base-Base interactions energy: -258.419 where: short stacking energy: -208.160 Base-Backbone interact. energy: 10.175 local terms energy: -377.408949 where: bonds (distance) C4'-P energy: -120.291 bonds (distance) P-C4' energy: -126.266 flat angles C4'-P-C4' energy: -111.287 flat angles P-C4'-P energy: -47.451 tors. eta vs tors. theta energy: 27.886 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: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2174.376676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.376676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.376676 (E_RNA) where: Base-Base interactions energy: -1409.087 where: short stacking energy: -621.546 Base-Backbone interact. energy: -5.362 local terms energy: -759.927968 where: bonds (distance) C4'-P energy: -147.604 bonds (distance) P-C4' energy: -164.691 flat angles C4'-P-C4' energy: -175.062 flat angles P-C4'-P energy: -104.272 tors. eta vs tors. theta energy: -168.299 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: 7 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -1909.902233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.902233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.902233 (E_RNA) where: Base-Base interactions energy: -1175.173 where: short stacking energy: -600.454 Base-Backbone interact. energy: -3.067 local terms energy: -731.661970 where: bonds (distance) C4'-P energy: -153.245 bonds (distance) P-C4' energy: -154.446 flat angles C4'-P-C4' energy: -163.625 flat angles P-C4'-P energy: -105.911 tors. eta vs tors. theta energy: -154.435 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: 8 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -1588.824270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.824270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.824270 (E_RNA) where: Base-Base interactions energy: -923.932 where: short stacking energy: -490.179 Base-Backbone interact. energy: 2.136 local terms energy: -667.028582 where: bonds (distance) C4'-P energy: -151.679 bonds (distance) P-C4' energy: -150.155 flat angles C4'-P-C4' energy: -154.664 flat angles P-C4'-P energy: -103.580 tors. eta vs tors. theta energy: -106.951 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: 1 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -1296.843405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.843405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.843405 (E_RNA) where: Base-Base interactions energy: -696.599 where: short stacking energy: -438.892 Base-Backbone interact. energy: -2.466 local terms energy: -597.778875 where: bonds (distance) C4'-P energy: -128.100 bonds (distance) P-C4' energy: -150.850 flat angles C4'-P-C4' energy: -149.007 flat angles P-C4'-P energy: -71.170 tors. eta vs tors. theta energy: -98.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -1100.765568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.765568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.765568 (E_RNA) where: Base-Base interactions energy: -565.381 where: short stacking energy: -328.611 Base-Backbone interact. energy: -0.124 local terms energy: -535.259816 where: bonds (distance) C4'-P energy: -122.587 bonds (distance) P-C4' energy: -145.797 flat angles C4'-P-C4' energy: -152.256 flat angles P-C4'-P energy: -58.789 tors. eta vs tors. theta energy: -55.831 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: 3 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -802.625684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.625684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.625684 (E_RNA) where: Base-Base interactions energy: -328.147 where: short stacking energy: -237.597 Base-Backbone interact. energy: -2.169 local terms energy: -472.309514 where: bonds (distance) C4'-P energy: -140.789 bonds (distance) P-C4' energy: -123.154 flat angles C4'-P-C4' energy: -121.551 flat angles P-C4'-P energy: -84.033 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -694.104250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.104250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.104250 (E_RNA) where: Base-Base interactions energy: -280.056 where: short stacking energy: -209.065 Base-Backbone interact. energy: -3.045 local terms energy: -411.002823 where: bonds (distance) C4'-P energy: -114.939 bonds (distance) P-C4' energy: -134.409 flat angles C4'-P-C4' energy: -103.831 flat angles P-C4'-P energy: -86.486 tors. eta vs tors. theta energy: 28.662 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: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -552.153235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.153235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.153235 (E_RNA) where: Base-Base interactions energy: -186.137 where: short stacking energy: -149.623 Base-Backbone interact. energy: -1.392 local terms energy: -364.624064 where: bonds (distance) C4'-P energy: -138.212 bonds (distance) P-C4' energy: -120.202 flat angles C4'-P-C4' energy: -101.495 flat angles P-C4'-P energy: -61.168 tors. eta vs tors. theta energy: 56.453 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: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2213.423577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.423577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.423577 (E_RNA) where: Base-Base interactions energy: -1423.951 where: short stacking energy: -625.708 Base-Backbone interact. energy: -5.174 local terms energy: -784.298796 where: bonds (distance) C4'-P energy: -160.306 bonds (distance) P-C4' energy: -163.236 flat angles C4'-P-C4' energy: -166.566 flat angles P-C4'-P energy: -119.775 tors. eta vs tors. theta energy: -174.415 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: 7 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -1897.819601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.819601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.819601 (E_RNA) where: Base-Base interactions energy: -1150.056 where: short stacking energy: -583.917 Base-Backbone interact. energy: -2.485 local terms energy: -745.278339 where: bonds (distance) C4'-P energy: -170.896 bonds (distance) P-C4' energy: -153.672 flat angles C4'-P-C4' energy: -179.743 flat angles P-C4'-P energy: -85.601 tors. eta vs tors. theta energy: -155.367 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: 8 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -1621.152412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.152412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.152412 (E_RNA) where: Base-Base interactions energy: -948.732 where: short stacking energy: -529.606 Base-Backbone interact. energy: -0.805 local terms energy: -671.614614 where: bonds (distance) C4'-P energy: -144.174 bonds (distance) P-C4' energy: -154.247 flat angles C4'-P-C4' energy: -151.054 flat angles P-C4'-P energy: -101.517 tors. eta vs tors. theta energy: -120.623 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: 1 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -1331.828315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.828315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.828315 (E_RNA) where: Base-Base interactions energy: -714.586 where: short stacking energy: -437.108 Base-Backbone interact. energy: -0.371 local terms energy: -616.871331 where: bonds (distance) C4'-P energy: -143.983 bonds (distance) P-C4' energy: -153.142 flat angles C4'-P-C4' energy: -134.943 flat angles P-C4'-P energy: -100.238 tors. eta vs tors. theta energy: -84.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -1108.487396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.487396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.487396 (E_RNA) where: Base-Base interactions energy: -574.293 where: short stacking energy: -349.320 Base-Backbone interact. energy: 3.692 local terms energy: -537.886161 where: bonds (distance) C4'-P energy: -140.555 bonds (distance) P-C4' energy: -154.828 flat angles C4'-P-C4' energy: -126.739 flat angles P-C4'-P energy: -70.063 tors. eta vs tors. theta energy: -45.701 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: 3 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -843.913974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.913974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.913974 (E_RNA) where: Base-Base interactions energy: -367.680 where: short stacking energy: -260.129 Base-Backbone interact. energy: -1.835 local terms energy: -474.398375 where: bonds (distance) C4'-P energy: -114.310 bonds (distance) P-C4' energy: -148.657 flat angles C4'-P-C4' energy: -135.504 flat angles P-C4'-P energy: -72.065 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -674.027728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.027728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.027728 (E_RNA) where: Base-Base interactions energy: -254.912 where: short stacking energy: -181.959 Base-Backbone interact. energy: -0.622 local terms energy: -418.494115 where: bonds (distance) C4'-P energy: -126.976 bonds (distance) P-C4' energy: -147.189 flat angles C4'-P-C4' energy: -123.078 flat angles P-C4'-P energy: -59.333 tors. eta vs tors. theta energy: 38.083 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: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -602.630341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.630341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.630341 (E_RNA) where: Base-Base interactions energy: -248.881 where: short stacking energy: -184.066 Base-Backbone interact. energy: 7.467 local terms energy: -361.216443 where: bonds (distance) C4'-P energy: -119.308 bonds (distance) P-C4' energy: -118.245 flat angles C4'-P-C4' energy: -111.693 flat angles P-C4'-P energy: -55.618 tors. eta vs tors. theta energy: 43.648 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: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2233.564687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.564687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.564687 (E_RNA) where: Base-Base interactions energy: -1453.369 where: short stacking energy: -663.574 Base-Backbone interact. energy: -8.494 local terms energy: -771.701469 where: bonds (distance) C4'-P energy: -152.229 bonds (distance) P-C4' energy: -152.609 flat angles C4'-P-C4' energy: -172.400 flat angles P-C4'-P energy: -116.357 tors. eta vs tors. theta energy: -178.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -1881.528871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.528871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.528871 (E_RNA) where: Base-Base interactions energy: -1139.150 where: short stacking energy: -583.769 Base-Backbone interact. energy: -4.007 local terms energy: -738.371833 where: bonds (distance) C4'-P energy: -151.735 bonds (distance) P-C4' energy: -156.720 flat angles C4'-P-C4' energy: -159.293 flat angles P-C4'-P energy: -114.264 tors. eta vs tors. theta energy: -156.360 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: 8 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -1594.063590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.063590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.063590 (E_RNA) where: Base-Base interactions energy: -913.898 where: short stacking energy: -499.685 Base-Backbone interact. energy: -1.674 local terms energy: -678.491803 where: bonds (distance) C4'-P energy: -156.907 bonds (distance) P-C4' energy: -138.590 flat angles C4'-P-C4' energy: -164.568 flat angles P-C4'-P energy: -105.611 tors. eta vs tors. theta energy: -112.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -1307.771196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.771196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.771196 (E_RNA) where: Base-Base interactions energy: -709.063 where: short stacking energy: -417.979 Base-Backbone interact. energy: 5.265 local terms energy: -603.973376 where: bonds (distance) C4'-P energy: -157.610 bonds (distance) P-C4' energy: -145.040 flat angles C4'-P-C4' energy: -139.654 flat angles P-C4'-P energy: -97.369 tors. eta vs tors. theta energy: -64.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -1043.144899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.144899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.144899 (E_RNA) where: Base-Base interactions energy: -501.270 where: short stacking energy: -314.504 Base-Backbone interact. energy: -2.141 local terms energy: -539.733958 where: bonds (distance) C4'-P energy: -144.529 bonds (distance) P-C4' energy: -136.806 flat angles C4'-P-C4' energy: -130.666 flat angles P-C4'-P energy: -94.309 tors. eta vs tors. theta energy: -33.424 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: 3 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -857.693664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.693664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.693664 (E_RNA) where: Base-Base interactions energy: -383.832 where: short stacking energy: -282.610 Base-Backbone interact. energy: 3.939 local terms energy: -477.800354 where: bonds (distance) C4'-P energy: -137.060 bonds (distance) P-C4' energy: -155.778 flat angles C4'-P-C4' energy: -102.354 flat angles P-C4'-P energy: -68.269 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -682.831526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.831526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.831526 (E_RNA) where: Base-Base interactions energy: -278.680 where: short stacking energy: -200.891 Base-Backbone interact. energy: 6.611 local terms energy: -410.762421 where: bonds (distance) C4'-P energy: -107.262 bonds (distance) P-C4' energy: -120.380 flat angles C4'-P-C4' energy: -116.810 flat angles P-C4'-P energy: -81.070 tors. eta vs tors. theta energy: 14.760 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: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -597.826452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.826452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.826452 (E_RNA) where: Base-Base interactions energy: -216.054 where: short stacking energy: -143.045 Base-Backbone interact. energy: -1.680 local terms energy: -380.092258 where: bonds (distance) C4'-P energy: -119.262 bonds (distance) P-C4' energy: -137.537 flat angles C4'-P-C4' energy: -104.191 flat angles P-C4'-P energy: -64.008 tors. eta vs tors. theta energy: 44.905 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: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2200.755682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.755682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.755682 (E_RNA) where: Base-Base interactions energy: -1424.045 where: short stacking energy: -658.210 Base-Backbone interact. energy: -0.552 local terms energy: -776.159102 where: bonds (distance) C4'-P energy: -154.287 bonds (distance) P-C4' energy: -167.168 flat angles C4'-P-C4' energy: -170.259 flat angles P-C4'-P energy: -123.741 tors. eta vs tors. theta energy: -160.703 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: 7 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -1918.949703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.949703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.949703 (E_RNA) where: Base-Base interactions energy: -1177.021 where: short stacking energy: -586.372 Base-Backbone interact. energy: -1.415 local terms energy: -740.513703 where: bonds (distance) C4'-P energy: -142.943 bonds (distance) P-C4' energy: -158.433 flat angles C4'-P-C4' energy: -166.976 flat angles P-C4'-P energy: -111.861 tors. eta vs tors. theta energy: -160.300 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: 8 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -1552.878716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.878716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.878716 (E_RNA) where: Base-Base interactions energy: -902.933 where: short stacking energy: -510.245 Base-Backbone interact. energy: -2.706 local terms energy: -647.239843 where: bonds (distance) C4'-P energy: -136.448 bonds (distance) P-C4' energy: -151.340 flat angles C4'-P-C4' energy: -145.874 flat angles P-C4'-P energy: -92.009 tors. eta vs tors. theta energy: -121.569 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: 1 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -1277.144882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.144882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.144882 (E_RNA) where: Base-Base interactions energy: -678.732 where: short stacking energy: -412.633 Base-Backbone interact. energy: -2.113 local terms energy: -596.300509 where: bonds (distance) C4'-P energy: -135.860 bonds (distance) P-C4' energy: -144.288 flat angles C4'-P-C4' energy: -139.997 flat angles P-C4'-P energy: -104.681 tors. eta vs tors. theta energy: -71.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -1020.895067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.895067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.895067 (E_RNA) where: Base-Base interactions energy: -503.256 where: short stacking energy: -310.291 Base-Backbone interact. energy: -1.865 local terms energy: -515.774444 where: bonds (distance) C4'-P energy: -152.854 bonds (distance) P-C4' energy: -132.518 flat angles C4'-P-C4' energy: -120.656 flat angles P-C4'-P energy: -75.687 tors. eta vs tors. theta energy: -34.060 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: 3 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -809.679663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.679663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.679663 (E_RNA) where: Base-Base interactions energy: -323.612 where: short stacking energy: -227.183 Base-Backbone interact. energy: -0.857 local terms energy: -485.211304 where: bonds (distance) C4'-P energy: -152.779 bonds (distance) P-C4' energy: -142.813 flat angles C4'-P-C4' energy: -120.332 flat angles P-C4'-P energy: -69.458 tors. eta vs tors. theta energy: 0.170 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: 5 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -695.279805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.279805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.279805 (E_RNA) where: Base-Base interactions energy: -256.384 where: short stacking energy: -181.776 Base-Backbone interact. energy: 0.684 local terms energy: -439.580245 where: bonds (distance) C4'-P energy: -141.836 bonds (distance) P-C4' energy: -142.771 flat angles C4'-P-C4' energy: -105.363 flat angles P-C4'-P energy: -59.949 tors. eta vs tors. theta energy: 10.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -620.118975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.118975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.118975 (E_RNA) where: Base-Base interactions energy: -234.553 where: short stacking energy: -151.305 Base-Backbone interact. energy: -1.996 local terms energy: -383.569114 where: bonds (distance) C4'-P energy: -127.286 bonds (distance) P-C4' energy: -143.965 flat angles C4'-P-C4' energy: -106.459 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: 38.696 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: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2209.003286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.003286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.003286 (E_RNA) where: Base-Base interactions energy: -1448.331 where: short stacking energy: -641.829 Base-Backbone interact. energy: 2.983 local terms energy: -763.656144 where: bonds (distance) C4'-P energy: -154.006 bonds (distance) P-C4' energy: -160.448 flat angles C4'-P-C4' energy: -163.254 flat angles P-C4'-P energy: -123.522 tors. eta vs tors. theta energy: -162.426 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: 7 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -1917.220164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.220164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.220164 (E_RNA) where: Base-Base interactions energy: -1171.513 where: short stacking energy: -590.320 Base-Backbone interact. energy: -2.040 local terms energy: -743.666972 where: bonds (distance) C4'-P energy: -154.093 bonds (distance) P-C4' energy: -162.840 flat angles C4'-P-C4' energy: -172.602 flat angles P-C4'-P energy: -100.904 tors. eta vs tors. theta energy: -153.229 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: 8 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -1539.605677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.605677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.605677 (E_RNA) where: Base-Base interactions energy: -878.709 where: short stacking energy: -487.712 Base-Backbone interact. energy: -1.776 local terms energy: -659.121118 where: bonds (distance) C4'-P energy: -156.846 bonds (distance) P-C4' energy: -146.140 flat angles C4'-P-C4' energy: -153.736 flat angles P-C4'-P energy: -92.693 tors. eta vs tors. theta energy: -109.706 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: 1 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -1286.592862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.592862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.592862 (E_RNA) where: Base-Base interactions energy: -713.909 where: short stacking energy: -410.948 Base-Backbone interact. energy: -0.141 local terms energy: -572.542780 where: bonds (distance) C4'-P energy: -118.144 bonds (distance) P-C4' energy: -155.307 flat angles C4'-P-C4' energy: -149.778 flat angles P-C4'-P energy: -89.492 tors. eta vs tors. theta energy: -59.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -1059.887371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.887371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.887371 (E_RNA) where: Base-Base interactions energy: -513.779 where: short stacking energy: -357.924 Base-Backbone interact. energy: -1.340 local terms energy: -544.768940 where: bonds (distance) C4'-P energy: -141.332 bonds (distance) P-C4' energy: -149.822 flat angles C4'-P-C4' energy: -131.705 flat angles P-C4'-P energy: -65.410 tors. eta vs tors. theta energy: -56.501 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: 3 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -827.239560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.239560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.239560 (E_RNA) where: Base-Base interactions energy: -353.125 where: short stacking energy: -229.913 Base-Backbone interact. energy: 5.296 local terms energy: -479.410504 where: bonds (distance) C4'-P energy: -137.202 bonds (distance) P-C4' energy: -164.905 flat angles C4'-P-C4' energy: -100.710 flat angles P-C4'-P energy: -69.397 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -688.107121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.107121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.107121 (E_RNA) where: Base-Base interactions energy: -266.088 where: short stacking energy: -183.994 Base-Backbone interact. energy: -1.759 local terms energy: -420.260876 where: bonds (distance) C4'-P energy: -135.374 bonds (distance) P-C4' energy: -141.357 flat angles C4'-P-C4' energy: -97.938 flat angles P-C4'-P energy: -71.723 tors. eta vs tors. theta energy: 26.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -607.135344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.135344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.135344 (E_RNA) where: Base-Base interactions energy: -232.980 where: short stacking energy: -173.005 Base-Backbone interact. energy: -1.509 local terms energy: -372.646273 where: bonds (distance) C4'-P energy: -134.015 bonds (distance) P-C4' energy: -112.953 flat angles C4'-P-C4' energy: -83.573 flat angles P-C4'-P energy: -75.563 tors. eta vs tors. theta energy: 33.457 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: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2234.513394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.513394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.513394 (E_RNA) where: Base-Base interactions energy: -1463.104 where: short stacking energy: -655.345 Base-Backbone interact. energy: -5.120 local terms energy: -766.289541 where: bonds (distance) C4'-P energy: -162.118 bonds (distance) P-C4' energy: -152.106 flat angles C4'-P-C4' energy: -167.718 flat angles P-C4'-P energy: -114.571 tors. eta vs tors. theta energy: -169.777 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: 7 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -1912.355063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.355063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.355063 (E_RNA) where: Base-Base interactions energy: -1190.790 where: short stacking energy: -586.376 Base-Backbone interact. energy: 2.370 local terms energy: -723.934715 where: bonds (distance) C4'-P energy: -154.147 bonds (distance) P-C4' energy: -164.536 flat angles C4'-P-C4' energy: -149.346 flat angles P-C4'-P energy: -108.316 tors. eta vs tors. theta energy: -147.589 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: 8 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -1570.202624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.202624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.202624 (E_RNA) where: Base-Base interactions energy: -894.270 where: short stacking energy: -489.406 Base-Backbone interact. energy: -2.752 local terms energy: -673.181038 where: bonds (distance) C4'-P energy: -141.147 bonds (distance) P-C4' energy: -165.606 flat angles C4'-P-C4' energy: -145.851 flat angles P-C4'-P energy: -107.725 tors. eta vs tors. theta energy: -112.852 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: 1 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -1284.657830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.657830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.657830 (E_RNA) where: Base-Base interactions energy: -721.816 where: short stacking energy: -399.287 Base-Backbone interact. energy: -1.816 local terms energy: -561.025684 where: bonds (distance) C4'-P energy: -135.143 bonds (distance) P-C4' energy: -129.604 flat angles C4'-P-C4' energy: -155.414 flat angles P-C4'-P energy: -71.845 tors. eta vs tors. theta energy: -69.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -1009.996472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.996472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.996472 (E_RNA) where: Base-Base interactions energy: -464.189 where: short stacking energy: -272.999 Base-Backbone interact. energy: 1.106 local terms energy: -546.913105 where: bonds (distance) C4'-P energy: -145.453 bonds (distance) P-C4' energy: -154.129 flat angles C4'-P-C4' energy: -138.062 flat angles P-C4'-P energy: -86.687 tors. eta vs tors. theta energy: -22.582 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: 3 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -790.243971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.243971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.243971 (E_RNA) where: Base-Base interactions energy: -357.132 where: short stacking energy: -224.911 Base-Backbone interact. energy: -2.206 local terms energy: -430.906000 where: bonds (distance) C4'-P energy: -120.844 bonds (distance) P-C4' energy: -140.091 flat angles C4'-P-C4' energy: -96.325 flat angles P-C4'-P energy: -73.693 tors. eta vs tors. theta energy: 0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -705.725562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.725562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.725562 (E_RNA) where: Base-Base interactions energy: -283.857 where: short stacking energy: -186.127 Base-Backbone interact. energy: -1.238 local terms energy: -420.630793 where: bonds (distance) C4'-P energy: -135.871 bonds (distance) P-C4' energy: -123.784 flat angles C4'-P-C4' energy: -110.415 flat angles P-C4'-P energy: -62.952 tors. eta vs tors. theta energy: 12.392 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: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -604.352390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.352390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.352390 (E_RNA) where: Base-Base interactions energy: -187.084 where: short stacking energy: -126.986 Base-Backbone interact. energy: 0.449 local terms energy: -417.717728 where: bonds (distance) C4'-P energy: -144.059 bonds (distance) P-C4' energy: -156.175 flat angles C4'-P-C4' energy: -119.785 flat angles P-C4'-P energy: -67.548 tors. eta vs tors. theta energy: 69.849 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: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2250.175992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.175992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.175992 (E_RNA) where: Base-Base interactions energy: -1447.847 where: short stacking energy: -640.883 Base-Backbone interact. energy: -3.422 local terms energy: -798.907040 where: bonds (distance) C4'-P energy: -155.098 bonds (distance) P-C4' energy: -180.895 flat angles C4'-P-C4' energy: -182.549 flat angles P-C4'-P energy: -108.550 tors. eta vs tors. theta energy: -171.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -1878.194505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.194505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.194505 (E_RNA) where: Base-Base interactions energy: -1136.691 where: short stacking energy: -551.270 Base-Backbone interact. energy: -2.161 local terms energy: -739.341992 where: bonds (distance) C4'-P energy: -151.389 bonds (distance) P-C4' energy: -159.299 flat angles C4'-P-C4' energy: -174.989 flat angles P-C4'-P energy: -111.501 tors. eta vs tors. theta energy: -142.163 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: 8 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -1588.658753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.658753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.658753 (E_RNA) where: Base-Base interactions energy: -933.668 where: short stacking energy: -499.055 Base-Backbone interact. energy: -0.555 local terms energy: -654.435752 where: bonds (distance) C4'-P energy: -145.317 bonds (distance) P-C4' energy: -154.754 flat angles C4'-P-C4' energy: -148.136 flat angles P-C4'-P energy: -105.006 tors. eta vs tors. theta energy: -101.223 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: 1 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -1272.900526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.900526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.900526 (E_RNA) where: Base-Base interactions energy: -655.196 where: short stacking energy: -374.707 Base-Backbone interact. energy: 0.873 local terms energy: -618.577876 where: bonds (distance) C4'-P energy: -159.302 bonds (distance) P-C4' energy: -157.678 flat angles C4'-P-C4' energy: -146.421 flat angles P-C4'-P energy: -77.573 tors. eta vs tors. theta energy: -77.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -972.746019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.746019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.746019 (E_RNA) where: Base-Base interactions energy: -480.279 where: short stacking energy: -310.061 Base-Backbone interact. energy: 1.534 local terms energy: -494.001511 where: bonds (distance) C4'-P energy: -127.574 bonds (distance) P-C4' energy: -138.337 flat angles C4'-P-C4' energy: -124.543 flat angles P-C4'-P energy: -86.136 tors. eta vs tors. theta energy: -17.410 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: 3 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -825.374972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.374972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.374972 (E_RNA) where: Base-Base interactions energy: -366.044 where: short stacking energy: -246.692 Base-Backbone interact. energy: 0.227 local terms energy: -459.558120 where: bonds (distance) C4'-P energy: -142.035 bonds (distance) P-C4' energy: -130.303 flat angles C4'-P-C4' energy: -129.110 flat angles P-C4'-P energy: -58.210 tors. eta vs tors. theta energy: 0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -758.531439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.531439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.531439 (E_RNA) where: Base-Base interactions energy: -303.937 where: short stacking energy: -232.403 Base-Backbone interact. energy: 5.341 local terms energy: -459.935365 where: bonds (distance) C4'-P energy: -120.701 bonds (distance) P-C4' energy: -148.408 flat angles C4'-P-C4' energy: -127.475 flat angles P-C4'-P energy: -65.680 tors. eta vs tors. theta energy: 2.329 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: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -574.175981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.175981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.175981 (E_RNA) where: Base-Base interactions energy: -227.403 where: short stacking energy: -174.810 Base-Backbone interact. energy: -2.872 local terms energy: -343.901935 where: bonds (distance) C4'-P energy: -118.113 bonds (distance) P-C4' energy: -124.892 flat angles C4'-P-C4' energy: -74.238 flat angles P-C4'-P energy: -56.571 tors. eta vs tors. theta energy: 29.911 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: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2258.555835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.555835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.555835 (E_RNA) where: Base-Base interactions energy: -1472.548 where: short stacking energy: -646.541 Base-Backbone interact. energy: -0.675 local terms energy: -785.332841 where: bonds (distance) C4'-P energy: -164.887 bonds (distance) P-C4' energy: -164.535 flat angles C4'-P-C4' energy: -168.423 flat angles P-C4'-P energy: -118.340 tors. eta vs tors. theta energy: -169.149 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: 7 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -1911.040899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.040899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.040899 (E_RNA) where: Base-Base interactions energy: -1167.062 where: short stacking energy: -586.129 Base-Backbone interact. energy: -0.916 local terms energy: -743.063105 where: bonds (distance) C4'-P energy: -165.801 bonds (distance) P-C4' energy: -158.278 flat angles C4'-P-C4' energy: -165.352 flat angles P-C4'-P energy: -100.892 tors. eta vs tors. theta energy: -152.740 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: 8 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -1557.373594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.373594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.373594 (E_RNA) where: Base-Base interactions energy: -932.219 where: short stacking energy: -476.257 Base-Backbone interact. energy: -2.192 local terms energy: -622.962811 where: bonds (distance) C4'-P energy: -141.721 bonds (distance) P-C4' energy: -149.631 flat angles C4'-P-C4' energy: -143.872 flat angles P-C4'-P energy: -99.440 tors. eta vs tors. theta energy: -88.299 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: 1 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -1250.347880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.347880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.347880 (E_RNA) where: Base-Base interactions energy: -671.363 where: short stacking energy: -400.835 Base-Backbone interact. energy: -2.560 local terms energy: -576.424644 where: bonds (distance) C4'-P energy: -139.821 bonds (distance) P-C4' energy: -160.990 flat angles C4'-P-C4' energy: -145.110 flat angles P-C4'-P energy: -76.684 tors. eta vs tors. theta energy: -53.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -1041.572652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.572652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.572652 (E_RNA) where: Base-Base interactions energy: -504.920 where: short stacking energy: -342.098 Base-Backbone interact. energy: 0.290 local terms energy: -536.942391 where: bonds (distance) C4'-P energy: -120.168 bonds (distance) P-C4' energy: -150.771 flat angles C4'-P-C4' energy: -144.542 flat angles P-C4'-P energy: -79.930 tors. eta vs tors. theta energy: -41.531 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: 3 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -841.350952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.350952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.350952 (E_RNA) where: Base-Base interactions energy: -363.463 where: short stacking energy: -254.843 Base-Backbone interact. energy: 3.169 local terms energy: -481.057017 where: bonds (distance) C4'-P energy: -123.046 bonds (distance) P-C4' energy: -136.544 flat angles C4'-P-C4' energy: -129.786 flat angles P-C4'-P energy: -75.660 tors. eta vs tors. theta energy: -16.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -664.008029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.008029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.008029 (E_RNA) where: Base-Base interactions energy: -263.269 where: short stacking energy: -189.748 Base-Backbone interact. energy: 6.710 local terms energy: -407.448812 where: bonds (distance) C4'-P energy: -126.331 bonds (distance) P-C4' energy: -132.073 flat angles C4'-P-C4' energy: -115.499 flat angles P-C4'-P energy: -52.658 tors. eta vs tors. theta energy: 19.113 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: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -610.880753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.880753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.880753 (E_RNA) where: Base-Base interactions energy: -212.172 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.593 local terms energy: -398.116124 where: bonds (distance) C4'-P energy: -143.482 bonds (distance) P-C4' energy: -136.747 flat angles C4'-P-C4' energy: -104.049 flat angles P-C4'-P energy: -44.250 tors. eta vs tors. theta energy: 30.413 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: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2304.466586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.466586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.466586 (E_RNA) where: Base-Base interactions energy: -1506.705 where: short stacking energy: -691.218 Base-Backbone interact. energy: -6.646 local terms energy: -791.115899 where: bonds (distance) C4'-P energy: -168.135 bonds (distance) P-C4' energy: -142.443 flat angles C4'-P-C4' energy: -187.801 flat angles P-C4'-P energy: -108.844 tors. eta vs tors. theta energy: -183.892 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: 7 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -1894.492624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.492624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.492624 (E_RNA) where: Base-Base interactions energy: -1166.897 where: short stacking energy: -548.953 Base-Backbone interact. energy: -1.890 local terms energy: -725.704686 where: bonds (distance) C4'-P energy: -156.743 bonds (distance) P-C4' energy: -157.945 flat angles C4'-P-C4' energy: -161.725 flat angles P-C4'-P energy: -113.755 tors. eta vs tors. theta energy: -135.538 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: 8 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -1613.997300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.997300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.997300 (E_RNA) where: Base-Base interactions energy: -932.940 where: short stacking energy: -507.876 Base-Backbone interact. energy: -4.504 local terms energy: -676.553927 where: bonds (distance) C4'-P energy: -140.948 bonds (distance) P-C4' energy: -160.236 flat angles C4'-P-C4' energy: -166.158 flat angles P-C4'-P energy: -105.776 tors. eta vs tors. theta energy: -103.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -1291.939428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.939428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.939428 (E_RNA) where: Base-Base interactions energy: -714.163 where: short stacking energy: -432.314 Base-Backbone interact. energy: 0.169 local terms energy: -577.945966 where: bonds (distance) C4'-P energy: -140.941 bonds (distance) P-C4' energy: -140.942 flat angles C4'-P-C4' energy: -140.172 flat angles P-C4'-P energy: -84.987 tors. eta vs tors. theta energy: -70.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -976.550558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.550558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.550558 (E_RNA) where: Base-Base interactions energy: -430.931 where: short stacking energy: -268.859 Base-Backbone interact. energy: -1.484 local terms energy: -544.135907 where: bonds (distance) C4'-P energy: -138.176 bonds (distance) P-C4' energy: -136.328 flat angles C4'-P-C4' energy: -136.245 flat angles P-C4'-P energy: -92.525 tors. eta vs tors. theta energy: -40.862 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: 3 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -814.830149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.830149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.830149 (E_RNA) where: Base-Base interactions energy: -366.125 where: short stacking energy: -231.915 Base-Backbone interact. energy: 5.049 local terms energy: -453.754145 where: bonds (distance) C4'-P energy: -118.072 bonds (distance) P-C4' energy: -157.674 flat angles C4'-P-C4' energy: -117.369 flat angles P-C4'-P energy: -51.414 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -697.352505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.352505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.352505 (E_RNA) where: Base-Base interactions energy: -285.991 where: short stacking energy: -205.600 Base-Backbone interact. energy: 1.737 local terms energy: -413.098227 where: bonds (distance) C4'-P energy: -115.373 bonds (distance) P-C4' energy: -123.191 flat angles C4'-P-C4' energy: -120.513 flat angles P-C4'-P energy: -83.155 tors. eta vs tors. theta energy: 29.134 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: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -556.773667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.773667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.773667 (E_RNA) where: Base-Base interactions energy: -167.838 where: short stacking energy: -124.472 Base-Backbone interact. energy: 1.701 local terms energy: -390.635718 where: bonds (distance) C4'-P energy: -121.894 bonds (distance) P-C4' energy: -123.060 flat angles C4'-P-C4' energy: -115.577 flat angles P-C4'-P energy: -73.291 tors. eta vs tors. theta energy: 43.185 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: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2260.966219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.966219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.966219 (E_RNA) where: Base-Base interactions energy: -1482.503 where: short stacking energy: -654.629 Base-Backbone interact. energy: -4.636 local terms energy: -773.826738 where: bonds (distance) C4'-P energy: -150.759 bonds (distance) P-C4' energy: -160.625 flat angles C4'-P-C4' energy: -170.438 flat angles P-C4'-P energy: -114.379 tors. eta vs tors. theta energy: -177.626 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: 7 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -1898.988862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.988862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.988862 (E_RNA) where: Base-Base interactions energy: -1179.513 where: short stacking energy: -598.399 Base-Backbone interact. energy: -1.962 local terms energy: -717.513904 where: bonds (distance) C4'-P energy: -145.654 bonds (distance) P-C4' energy: -157.339 flat angles C4'-P-C4' energy: -147.395 flat angles P-C4'-P energy: -118.966 tors. eta vs tors. theta energy: -148.160 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: 8 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -1606.399588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.399588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.399588 (E_RNA) where: Base-Base interactions energy: -922.950 where: short stacking energy: -491.766 Base-Backbone interact. energy: -2.740 local terms energy: -680.710415 where: bonds (distance) C4'-P energy: -149.672 bonds (distance) P-C4' energy: -154.299 flat angles C4'-P-C4' energy: -161.154 flat angles P-C4'-P energy: -92.801 tors. eta vs tors. theta energy: -122.784 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: 1 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -1283.211885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.211885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.211885 (E_RNA) where: Base-Base interactions energy: -677.209 where: short stacking energy: -409.107 Base-Backbone interact. energy: 0.472 local terms energy: -606.475689 where: bonds (distance) C4'-P energy: -135.881 bonds (distance) P-C4' energy: -151.126 flat angles C4'-P-C4' energy: -143.625 flat angles P-C4'-P energy: -98.154 tors. eta vs tors. theta energy: -77.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -1008.882808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.882808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.882808 (E_RNA) where: Base-Base interactions energy: -486.386 where: short stacking energy: -315.681 Base-Backbone interact. energy: 1.716 local terms energy: -524.212293 where: bonds (distance) C4'-P energy: -148.317 bonds (distance) P-C4' energy: -127.788 flat angles C4'-P-C4' energy: -121.612 flat angles P-C4'-P energy: -72.918 tors. eta vs tors. theta energy: -53.577 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: 3 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -900.588475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.588475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.588475 (E_RNA) where: Base-Base interactions energy: -388.956 where: short stacking energy: -241.054 Base-Backbone interact. energy: 2.126 local terms energy: -513.758297 where: bonds (distance) C4'-P energy: -118.758 bonds (distance) P-C4' energy: -160.891 flat angles C4'-P-C4' energy: -128.152 flat angles P-C4'-P energy: -102.651 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -632.772144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.772144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.772144 (E_RNA) where: Base-Base interactions energy: -241.881 where: short stacking energy: -176.730 Base-Backbone interact. energy: -3.192 local terms energy: -387.698476 where: bonds (distance) C4'-P energy: -96.812 bonds (distance) P-C4' energy: -130.976 flat angles C4'-P-C4' energy: -100.317 flat angles P-C4'-P energy: -74.937 tors. eta vs tors. theta energy: 15.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -594.366369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.366369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.366369 (E_RNA) where: Base-Base interactions energy: -198.847 where: short stacking energy: -169.568 Base-Backbone interact. energy: 3.071 local terms energy: -398.590652 where: bonds (distance) C4'-P energy: -125.306 bonds (distance) P-C4' energy: -113.753 flat angles C4'-P-C4' energy: -124.861 flat angles P-C4'-P energy: -55.834 tors. eta vs tors. theta energy: 21.163 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: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2269.328133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.328133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.328133 (E_RNA) where: Base-Base interactions energy: -1481.873 where: short stacking energy: -667.690 Base-Backbone interact. energy: 2.262 local terms energy: -789.717304 where: bonds (distance) C4'-P energy: -153.688 bonds (distance) P-C4' energy: -168.434 flat angles C4'-P-C4' energy: -169.954 flat angles P-C4'-P energy: -117.107 tors. eta vs tors. theta energy: -180.534 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: 7 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -1923.321046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.321046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.321046 (E_RNA) where: Base-Base interactions energy: -1153.562 where: short stacking energy: -581.010 Base-Backbone interact. energy: -2.041 local terms energy: -767.718063 where: bonds (distance) C4'-P energy: -171.394 bonds (distance) P-C4' energy: -163.444 flat angles C4'-P-C4' energy: -173.932 flat angles P-C4'-P energy: -104.666 tors. eta vs tors. theta energy: -154.283 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: 8 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -1579.036790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.036790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.036790 (E_RNA) where: Base-Base interactions energy: -892.259 where: short stacking energy: -484.762 Base-Backbone interact. energy: -0.727 local terms energy: -686.050465 where: bonds (distance) C4'-P energy: -147.533 bonds (distance) P-C4' energy: -151.168 flat angles C4'-P-C4' energy: -156.234 flat angles P-C4'-P energy: -124.306 tors. eta vs tors. theta energy: -106.809 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: 1 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -1267.168445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.168445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.168445 (E_RNA) where: Base-Base interactions energy: -629.570 where: short stacking energy: -381.257 Base-Backbone interact. energy: -0.820 local terms energy: -636.779108 where: bonds (distance) C4'-P energy: -161.089 bonds (distance) P-C4' energy: -153.317 flat angles C4'-P-C4' energy: -155.502 flat angles P-C4'-P energy: -103.139 tors. eta vs tors. theta energy: -63.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -984.738457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.738457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.738457 (E_RNA) where: Base-Base interactions energy: -478.490 where: short stacking energy: -306.797 Base-Backbone interact. energy: -1.078 local terms energy: -505.169934 where: bonds (distance) C4'-P energy: -127.917 bonds (distance) P-C4' energy: -144.144 flat angles C4'-P-C4' energy: -126.651 flat angles P-C4'-P energy: -93.301 tors. eta vs tors. theta energy: -13.158 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: 3 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -849.480685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.480685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.480685 (E_RNA) where: Base-Base interactions energy: -395.295 where: short stacking energy: -247.940 Base-Backbone interact. energy: -0.937 local terms energy: -453.249045 where: bonds (distance) C4'-P energy: -117.796 bonds (distance) P-C4' energy: -145.498 flat angles C4'-P-C4' energy: -110.046 flat angles P-C4'-P energy: -76.285 tors. eta vs tors. theta energy: -3.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -666.510298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.510298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.510298 (E_RNA) where: Base-Base interactions energy: -255.322 where: short stacking energy: -187.795 Base-Backbone interact. energy: -3.035 local terms energy: -408.153288 where: bonds (distance) C4'-P energy: -133.662 bonds (distance) P-C4' energy: -132.063 flat angles C4'-P-C4' energy: -104.212 flat angles P-C4'-P energy: -64.793 tors. eta vs tors. theta energy: 26.577 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: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -551.363762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.363762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.363762 (E_RNA) where: Base-Base interactions energy: -177.760 where: short stacking energy: -159.819 Base-Backbone interact. energy: 2.347 local terms energy: -375.950522 where: bonds (distance) C4'-P energy: -123.145 bonds (distance) P-C4' energy: -114.297 flat angles C4'-P-C4' energy: -107.072 flat angles P-C4'-P energy: -51.200 tors. eta vs tors. theta energy: 19.764 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: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2294.520374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.520374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.520374 (E_RNA) where: Base-Base interactions energy: -1515.789 where: short stacking energy: -694.136 Base-Backbone interact. energy: -0.511 local terms energy: -778.220299 where: bonds (distance) C4'-P energy: -166.268 bonds (distance) P-C4' energy: -162.972 flat angles C4'-P-C4' energy: -163.228 flat angles P-C4'-P energy: -100.956 tors. eta vs tors. theta energy: -184.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -1959.598480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.598480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.598480 (E_RNA) where: Base-Base interactions energy: -1221.344 where: short stacking energy: -603.192 Base-Backbone interact. energy: -1.760 local terms energy: -736.494635 where: bonds (distance) C4'-P energy: -157.339 bonds (distance) P-C4' energy: -166.875 flat angles C4'-P-C4' energy: -165.374 flat angles P-C4'-P energy: -99.887 tors. eta vs tors. theta energy: -147.019 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: 8 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -1528.991089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.991089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.991089 (E_RNA) where: Base-Base interactions energy: -883.299 where: short stacking energy: -479.263 Base-Backbone interact. energy: -3.161 local terms energy: -642.531245 where: bonds (distance) C4'-P energy: -147.544 bonds (distance) P-C4' energy: -148.528 flat angles C4'-P-C4' energy: -162.722 flat angles P-C4'-P energy: -91.873 tors. eta vs tors. theta energy: -91.865 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: 1 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -1264.199147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.199147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.199147 (E_RNA) where: Base-Base interactions energy: -655.925 where: short stacking energy: -395.361 Base-Backbone interact. energy: -2.714 local terms energy: -605.559501 where: bonds (distance) C4'-P energy: -129.366 bonds (distance) P-C4' energy: -141.408 flat angles C4'-P-C4' energy: -159.732 flat angles P-C4'-P energy: -90.319 tors. eta vs tors. theta energy: -84.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -969.774522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.774522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.774522 (E_RNA) where: Base-Base interactions energy: -474.172 where: short stacking energy: -314.036 Base-Backbone interact. energy: 1.732 local terms energy: -497.334021 where: bonds (distance) C4'-P energy: -138.443 bonds (distance) P-C4' energy: -126.859 flat angles C4'-P-C4' energy: -123.582 flat angles P-C4'-P energy: -83.855 tors. eta vs tors. theta energy: -24.595 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: 3 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -875.531015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.531015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.531015 (E_RNA) where: Base-Base interactions energy: -387.651 where: short stacking energy: -258.853 Base-Backbone interact. energy: -0.744 local terms energy: -487.135617 where: bonds (distance) C4'-P energy: -151.364 bonds (distance) P-C4' energy: -149.350 flat angles C4'-P-C4' energy: -134.898 flat angles P-C4'-P energy: -48.056 tors. eta vs tors. theta energy: -3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -684.761729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.761729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.761729 (E_RNA) where: Base-Base interactions energy: -257.108 where: short stacking energy: -200.971 Base-Backbone interact. energy: 2.118 local terms energy: -429.772129 where: bonds (distance) C4'-P energy: -112.576 bonds (distance) P-C4' energy: -145.627 flat angles C4'-P-C4' energy: -105.415 flat angles P-C4'-P energy: -88.096 tors. eta vs tors. theta energy: 21.942 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: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -566.409030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.409030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.409030 (E_RNA) where: Base-Base interactions energy: -207.401 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.514 local terms energy: -358.493743 where: bonds (distance) C4'-P energy: -103.608 bonds (distance) P-C4' energy: -131.093 flat angles C4'-P-C4' energy: -101.018 flat angles P-C4'-P energy: -69.482 tors. eta vs tors. theta energy: 46.707 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: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2239.778664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.778664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.778664 (E_RNA) where: Base-Base interactions energy: -1488.076 where: short stacking energy: -678.385 Base-Backbone interact. energy: -3.366 local terms energy: -748.336483 where: bonds (distance) C4'-P energy: -127.120 bonds (distance) P-C4' energy: -167.813 flat angles C4'-P-C4' energy: -172.092 flat angles P-C4'-P energy: -100.222 tors. eta vs tors. theta energy: -181.090 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: 7 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -1950.737482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.737482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.737482 (E_RNA) where: Base-Base interactions energy: -1234.749 where: short stacking energy: -608.315 Base-Backbone interact. energy: -2.781 local terms energy: -713.208021 where: bonds (distance) C4'-P energy: -146.699 bonds (distance) P-C4' energy: -159.377 flat angles C4'-P-C4' energy: -157.107 flat angles P-C4'-P energy: -94.638 tors. eta vs tors. theta energy: -155.387 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: 8 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -1515.096231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.096231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.096231 (E_RNA) where: Base-Base interactions energy: -876.692 where: short stacking energy: -484.663 Base-Backbone interact. energy: -1.613 local terms energy: -636.790956 where: bonds (distance) C4'-P energy: -146.158 bonds (distance) P-C4' energy: -151.449 flat angles C4'-P-C4' energy: -142.293 flat angles P-C4'-P energy: -102.634 tors. eta vs tors. theta energy: -94.256 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: 1 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -1287.408011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.408011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.408011 (E_RNA) where: Base-Base interactions energy: -687.967 where: short stacking energy: -408.586 Base-Backbone interact. energy: -2.559 local terms energy: -596.881944 where: bonds (distance) C4'-P energy: -157.967 bonds (distance) P-C4' energy: -138.612 flat angles C4'-P-C4' energy: -134.043 flat angles P-C4'-P energy: -86.179 tors. eta vs tors. theta energy: -80.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -967.683271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.683271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.683271 (E_RNA) where: Base-Base interactions energy: -439.318 where: short stacking energy: -273.157 Base-Backbone interact. energy: -2.344 local terms energy: -526.021112 where: bonds (distance) C4'-P energy: -142.150 bonds (distance) P-C4' energy: -144.032 flat angles C4'-P-C4' energy: -136.870 flat angles P-C4'-P energy: -84.058 tors. eta vs tors. theta energy: -18.911 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: 3 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -846.762197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.762197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.762197 (E_RNA) where: Base-Base interactions energy: -369.256 where: short stacking energy: -246.701 Base-Backbone interact. energy: -0.864 local terms energy: -476.642156 where: bonds (distance) C4'-P energy: -134.455 bonds (distance) P-C4' energy: -159.200 flat angles C4'-P-C4' energy: -114.311 flat angles P-C4'-P energy: -63.606 tors. eta vs tors. theta energy: -5.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -673.422384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.422384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.422384 (E_RNA) where: Base-Base interactions energy: -251.166 where: short stacking energy: -183.652 Base-Backbone interact. energy: 2.006 local terms energy: -424.261998 where: bonds (distance) C4'-P energy: -134.009 bonds (distance) P-C4' energy: -136.671 flat angles C4'-P-C4' energy: -86.636 flat angles P-C4'-P energy: -77.305 tors. eta vs tors. theta energy: 10.359 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: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -570.389306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.389306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.389306 (E_RNA) where: Base-Base interactions energy: -190.090 where: short stacking energy: -143.581 Base-Backbone interact. energy: 0.780 local terms energy: -381.080157 where: bonds (distance) C4'-P energy: -145.925 bonds (distance) P-C4' energy: -128.046 flat angles C4'-P-C4' energy: -90.230 flat angles P-C4'-P energy: -49.659 tors. eta vs tors. theta energy: 32.779 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: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2262.127147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.127147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.127147 (E_RNA) where: Base-Base interactions energy: -1465.542 where: short stacking energy: -662.226 Base-Backbone interact. energy: -4.073 local terms energy: -792.511955 where: bonds (distance) C4'-P energy: -159.081 bonds (distance) P-C4' energy: -167.638 flat angles C4'-P-C4' energy: -162.034 flat angles P-C4'-P energy: -112.833 tors. eta vs tors. theta energy: -190.926 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: 7 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -1951.363537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.363537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.363537 (E_RNA) where: Base-Base interactions energy: -1210.915 where: short stacking energy: -610.417 Base-Backbone interact. energy: -2.671 local terms energy: -737.777968 where: bonds (distance) C4'-P energy: -149.182 bonds (distance) P-C4' energy: -169.556 flat angles C4'-P-C4' energy: -166.755 flat angles P-C4'-P energy: -98.037 tors. eta vs tors. theta energy: -154.249 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: 8 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -1513.532841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.532841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.532841 (E_RNA) where: Base-Base interactions energy: -873.237 where: short stacking energy: -468.767 Base-Backbone interact. energy: -3.494 local terms energy: -636.801322 where: bonds (distance) C4'-P energy: -137.162 bonds (distance) P-C4' energy: -151.071 flat angles C4'-P-C4' energy: -146.404 flat angles P-C4'-P energy: -101.208 tors. eta vs tors. theta energy: -100.956 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: 1 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -1343.919250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.919250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.919250 (E_RNA) where: Base-Base interactions energy: -728.937 where: short stacking energy: -440.215 Base-Backbone interact. energy: -1.881 local terms energy: -613.101246 where: bonds (distance) C4'-P energy: -157.134 bonds (distance) P-C4' energy: -145.232 flat angles C4'-P-C4' energy: -129.282 flat angles P-C4'-P energy: -98.446 tors. eta vs tors. theta energy: -83.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -953.490326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.490326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.490326 (E_RNA) where: Base-Base interactions energy: -455.680 where: short stacking energy: -271.524 Base-Backbone interact. energy: -1.328 local terms energy: -496.482668 where: bonds (distance) C4'-P energy: -137.973 bonds (distance) P-C4' energy: -133.822 flat angles C4'-P-C4' energy: -119.772 flat angles P-C4'-P energy: -84.258 tors. eta vs tors. theta energy: -20.657 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: 3 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -838.058262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.058262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.058262 (E_RNA) where: Base-Base interactions energy: -373.928 where: short stacking energy: -239.681 Base-Backbone interact. energy: -1.865 local terms energy: -462.265872 where: bonds (distance) C4'-P energy: -124.711 bonds (distance) P-C4' energy: -150.186 flat angles C4'-P-C4' energy: -132.309 flat angles P-C4'-P energy: -75.269 tors. eta vs tors. theta energy: 20.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -750.107745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.107745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.107745 (E_RNA) where: Base-Base interactions energy: -312.601 where: short stacking energy: -228.958 Base-Backbone interact. energy: 7.059 local terms energy: -444.565749 where: bonds (distance) C4'-P energy: -136.885 bonds (distance) P-C4' energy: -127.840 flat angles C4'-P-C4' energy: -131.718 flat angles P-C4'-P energy: -61.685 tors. eta vs tors. theta energy: 13.563 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: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -574.475420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.475420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.475420 (E_RNA) where: Base-Base interactions energy: -191.979 where: short stacking energy: -155.440 Base-Backbone interact. energy: 1.116 local terms energy: -383.612462 where: bonds (distance) C4'-P energy: -147.343 bonds (distance) P-C4' energy: -114.861 flat angles C4'-P-C4' energy: -104.834 flat angles P-C4'-P energy: -54.364 tors. eta vs tors. theta energy: 37.789 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: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2219.951496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.951496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.951496 (E_RNA) where: Base-Base interactions energy: -1434.711 where: short stacking energy: -643.380 Base-Backbone interact. energy: -3.497 local terms energy: -781.743703 where: bonds (distance) C4'-P energy: -168.625 bonds (distance) P-C4' energy: -157.599 flat angles C4'-P-C4' energy: -163.803 flat angles P-C4'-P energy: -110.254 tors. eta vs tors. theta energy: -181.464 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: 7 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -1955.986443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.986443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.986443 (E_RNA) where: Base-Base interactions energy: -1234.329 where: short stacking energy: -604.443 Base-Backbone interact. energy: -2.905 local terms energy: -718.752627 where: bonds (distance) C4'-P energy: -144.043 bonds (distance) P-C4' energy: -158.524 flat angles C4'-P-C4' energy: -154.788 flat angles P-C4'-P energy: -103.034 tors. eta vs tors. theta energy: -158.364 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: 8 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -1533.226542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.226542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.226542 (E_RNA) where: Base-Base interactions energy: -900.055 where: short stacking energy: -493.386 Base-Backbone interact. energy: -2.370 local terms energy: -630.801342 where: bonds (distance) C4'-P energy: -140.860 bonds (distance) P-C4' energy: -151.715 flat angles C4'-P-C4' energy: -154.994 flat angles P-C4'-P energy: -89.980 tors. eta vs tors. theta energy: -93.253 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: 1 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -1364.094051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.094051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.094051 (E_RNA) where: Base-Base interactions energy: -741.466 where: short stacking energy: -464.246 Base-Backbone interact. energy: -1.379 local terms energy: -621.248849 where: bonds (distance) C4'-P energy: -137.135 bonds (distance) P-C4' energy: -156.744 flat angles C4'-P-C4' energy: -143.509 flat angles P-C4'-P energy: -93.173 tors. eta vs tors. theta energy: -90.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -987.176419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.176419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.176419 (E_RNA) where: Base-Base interactions energy: -474.627 where: short stacking energy: -303.845 Base-Backbone interact. energy: 4.619 local terms energy: -517.168168 where: bonds (distance) C4'-P energy: -120.704 bonds (distance) P-C4' energy: -148.052 flat angles C4'-P-C4' energy: -140.335 flat angles P-C4'-P energy: -81.678 tors. eta vs tors. theta energy: -26.400 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: 3 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -845.959424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.959424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.959424 (E_RNA) where: Base-Base interactions energy: -358.218 where: short stacking energy: -236.929 Base-Backbone interact. energy: -0.864 local terms energy: -486.877695 where: bonds (distance) C4'-P energy: -136.168 bonds (distance) P-C4' energy: -163.050 flat angles C4'-P-C4' energy: -118.664 flat angles P-C4'-P energy: -69.528 tors. eta vs tors. theta energy: 0.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -727.032853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.032853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.032853 (E_RNA) where: Base-Base interactions energy: -280.490 where: short stacking energy: -197.263 Base-Backbone interact. energy: 0.081 local terms energy: -446.623936 where: bonds (distance) C4'-P energy: -117.326 bonds (distance) P-C4' energy: -148.260 flat angles C4'-P-C4' energy: -110.865 flat angles P-C4'-P energy: -65.640 tors. eta vs tors. theta energy: -4.533 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: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -527.642192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.642192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.642192 (E_RNA) where: Base-Base interactions energy: -161.916 where: short stacking energy: -157.394 Base-Backbone interact. energy: 3.649 local terms energy: -369.375060 where: bonds (distance) C4'-P energy: -125.158 bonds (distance) P-C4' energy: -113.933 flat angles C4'-P-C4' energy: -95.525 flat angles P-C4'-P energy: -65.458 tors. eta vs tors. theta energy: 30.698 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: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2257.082039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.082039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.082039 (E_RNA) where: Base-Base interactions energy: -1444.695 where: short stacking energy: -681.423 Base-Backbone interact. energy: -2.612 local terms energy: -809.775049 where: bonds (distance) C4'-P energy: -164.066 bonds (distance) P-C4' energy: -166.357 flat angles C4'-P-C4' energy: -173.363 flat angles P-C4'-P energy: -113.796 tors. eta vs tors. theta energy: -192.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -1951.945450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.945450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.945450 (E_RNA) where: Base-Base interactions energy: -1206.666 where: short stacking energy: -622.656 Base-Backbone interact. energy: 7.517 local terms energy: -752.797070 where: bonds (distance) C4'-P energy: -157.841 bonds (distance) P-C4' energy: -151.700 flat angles C4'-P-C4' energy: -172.782 flat angles P-C4'-P energy: -113.132 tors. eta vs tors. theta energy: -157.342 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: 8 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -1582.026963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.026963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.026963 (E_RNA) where: Base-Base interactions energy: -894.451 where: short stacking energy: -490.882 Base-Backbone interact. energy: 4.021 local terms energy: -691.596799 where: bonds (distance) C4'-P energy: -160.756 bonds (distance) P-C4' energy: -159.841 flat angles C4'-P-C4' energy: -161.036 flat angles P-C4'-P energy: -98.333 tors. eta vs tors. theta energy: -111.630 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: 1 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -1314.728361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.728361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.728361 (E_RNA) where: Base-Base interactions energy: -710.886 where: short stacking energy: -422.212 Base-Backbone interact. energy: 0.632 local terms energy: -604.474486 where: bonds (distance) C4'-P energy: -124.159 bonds (distance) P-C4' energy: -159.298 flat angles C4'-P-C4' energy: -141.229 flat angles P-C4'-P energy: -94.714 tors. eta vs tors. theta energy: -85.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -1004.396482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.396482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.396482 (E_RNA) where: Base-Base interactions energy: -455.898 where: short stacking energy: -303.596 Base-Backbone interact. energy: -0.854 local terms energy: -547.644678 where: bonds (distance) C4'-P energy: -143.884 bonds (distance) P-C4' energy: -140.685 flat angles C4'-P-C4' energy: -146.801 flat angles P-C4'-P energy: -91.798 tors. eta vs tors. theta energy: -24.478 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: 3 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -821.294076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.294076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.294076 (E_RNA) where: Base-Base interactions energy: -326.512 where: short stacking energy: -215.096 Base-Backbone interact. energy: -2.081 local terms energy: -492.701031 where: bonds (distance) C4'-P energy: -150.242 bonds (distance) P-C4' energy: -144.440 flat angles C4'-P-C4' energy: -131.166 flat angles P-C4'-P energy: -67.322 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -706.949581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.949581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.949581 (E_RNA) where: Base-Base interactions energy: -271.409 where: short stacking energy: -218.690 Base-Backbone interact. energy: 3.769 local terms energy: -439.310267 where: bonds (distance) C4'-P energy: -136.188 bonds (distance) P-C4' energy: -148.613 flat angles C4'-P-C4' energy: -124.457 flat angles P-C4'-P energy: -58.484 tors. eta vs tors. theta energy: 28.432 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: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -575.431023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.431023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.431023 (E_RNA) where: Base-Base interactions energy: -181.769 where: short stacking energy: -133.411 Base-Backbone interact. energy: -0.895 local terms energy: -392.767217 where: bonds (distance) C4'-P energy: -137.946 bonds (distance) P-C4' energy: -138.692 flat angles C4'-P-C4' energy: -113.728 flat angles P-C4'-P energy: -49.200 tors. eta vs tors. theta energy: 46.799 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: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2246.822193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.822193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.822193 (E_RNA) where: Base-Base interactions energy: -1447.147 where: short stacking energy: -666.058 Base-Backbone interact. energy: -6.046 local terms energy: -793.628730 where: bonds (distance) C4'-P energy: -155.006 bonds (distance) P-C4' energy: -166.730 flat angles C4'-P-C4' energy: -176.327 flat angles P-C4'-P energy: -107.603 tors. eta vs tors. theta energy: -187.963 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: 7 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -1916.319235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.319235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.319235 (E_RNA) where: Base-Base interactions energy: -1186.529 where: short stacking energy: -606.022 Base-Backbone interact. energy: -2.126 local terms energy: -727.663945 where: bonds (distance) C4'-P energy: -161.997 bonds (distance) P-C4' energy: -148.702 flat angles C4'-P-C4' energy: -177.067 flat angles P-C4'-P energy: -93.599 tors. eta vs tors. theta energy: -146.298 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: 8 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -1614.757760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.757760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.757760 (E_RNA) where: Base-Base interactions energy: -886.931 where: short stacking energy: -492.652 Base-Backbone interact. energy: -2.873 local terms energy: -724.953150 where: bonds (distance) C4'-P energy: -160.490 bonds (distance) P-C4' energy: -169.371 flat angles C4'-P-C4' energy: -164.141 flat angles P-C4'-P energy: -101.102 tors. eta vs tors. theta energy: -129.849 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: 1 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -1349.244099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.244099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.244099 (E_RNA) where: Base-Base interactions energy: -736.814 where: short stacking energy: -421.910 Base-Backbone interact. energy: -1.399 local terms energy: -611.030425 where: bonds (distance) C4'-P energy: -151.304 bonds (distance) P-C4' energy: -151.986 flat angles C4'-P-C4' energy: -138.061 flat angles P-C4'-P energy: -88.450 tors. eta vs tors. theta energy: -81.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -969.424250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.424250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.424250 (E_RNA) where: Base-Base interactions energy: -449.378 where: short stacking energy: -293.004 Base-Backbone interact. energy: 1.603 local terms energy: -521.648796 where: bonds (distance) C4'-P energy: -144.344 bonds (distance) P-C4' energy: -148.281 flat angles C4'-P-C4' energy: -119.771 flat angles P-C4'-P energy: -87.603 tors. eta vs tors. theta energy: -21.649 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: 3 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -817.450962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.450962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.450962 (E_RNA) where: Base-Base interactions energy: -344.751 where: short stacking energy: -224.589 Base-Backbone interact. energy: -0.543 local terms energy: -472.157707 where: bonds (distance) C4'-P energy: -130.224 bonds (distance) P-C4' energy: -146.822 flat angles C4'-P-C4' energy: -139.760 flat angles P-C4'-P energy: -60.735 tors. eta vs tors. theta energy: 5.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -762.160898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.160898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.160898 (E_RNA) where: Base-Base interactions energy: -289.766 where: short stacking energy: -221.988 Base-Backbone interact. energy: -0.312 local terms energy: -472.082791 where: bonds (distance) C4'-P energy: -140.615 bonds (distance) P-C4' energy: -140.698 flat angles C4'-P-C4' energy: -107.872 flat angles P-C4'-P energy: -72.741 tors. eta vs tors. theta energy: -10.157 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: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -556.036971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.036971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.036971 (E_RNA) where: Base-Base interactions energy: -185.270 where: short stacking energy: -148.957 Base-Backbone interact. energy: 5.176 local terms energy: -375.943030 where: bonds (distance) C4'-P energy: -127.484 bonds (distance) P-C4' energy: -125.424 flat angles C4'-P-C4' energy: -97.556 flat angles P-C4'-P energy: -64.619 tors. eta vs tors. theta energy: 39.141 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: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2239.469671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.469671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.469671 (E_RNA) where: Base-Base interactions energy: -1459.384 where: short stacking energy: -676.705 Base-Backbone interact. energy: -1.439 local terms energy: -778.646346 where: bonds (distance) C4'-P energy: -166.431 bonds (distance) P-C4' energy: -157.265 flat angles C4'-P-C4' energy: -160.331 flat angles P-C4'-P energy: -99.350 tors. eta vs tors. theta energy: -195.269 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: 7 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -1920.540649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.540649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.540649 (E_RNA) where: Base-Base interactions energy: -1213.696 where: short stacking energy: -602.501 Base-Backbone interact. energy: -2.180 local terms energy: -704.665255 where: bonds (distance) C4'-P energy: -155.684 bonds (distance) P-C4' energy: -153.511 flat angles C4'-P-C4' energy: -155.648 flat angles P-C4'-P energy: -92.158 tors. eta vs tors. theta energy: -147.664 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: 8 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -1630.418475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.418475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.418475 (E_RNA) where: Base-Base interactions energy: -939.846 where: short stacking energy: -531.613 Base-Backbone interact. energy: -1.949 local terms energy: -688.623876 where: bonds (distance) C4'-P energy: -159.494 bonds (distance) P-C4' energy: -157.847 flat angles C4'-P-C4' energy: -154.845 flat angles P-C4'-P energy: -95.317 tors. eta vs tors. theta energy: -121.121 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: 1 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -1398.436099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.436099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.436099 (E_RNA) where: Base-Base interactions energy: -768.933 where: short stacking energy: -447.142 Base-Backbone interact. energy: 6.292 local terms energy: -635.794717 where: bonds (distance) C4'-P energy: -151.263 bonds (distance) P-C4' energy: -163.427 flat angles C4'-P-C4' energy: -148.081 flat angles P-C4'-P energy: -80.142 tors. eta vs tors. theta energy: -92.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -1026.490525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.490525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.490525 (E_RNA) where: Base-Base interactions energy: -502.518 where: short stacking energy: -298.490 Base-Backbone interact. energy: 1.921 local terms energy: -525.893808 where: bonds (distance) C4'-P energy: -130.246 bonds (distance) P-C4' energy: -151.294 flat angles C4'-P-C4' energy: -131.475 flat angles P-C4'-P energy: -83.335 tors. eta vs tors. theta energy: -29.544 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: 3 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -842.966204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.966204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.966204 (E_RNA) where: Base-Base interactions energy: -395.571 where: short stacking energy: -267.701 Base-Backbone interact. energy: 6.997 local terms energy: -454.392116 where: bonds (distance) C4'-P energy: -108.246 bonds (distance) P-C4' energy: -154.555 flat angles C4'-P-C4' energy: -117.541 flat angles P-C4'-P energy: -64.745 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -716.267812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.267812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.267812 (E_RNA) where: Base-Base interactions energy: -299.929 where: short stacking energy: -217.950 Base-Backbone interact. energy: -1.682 local terms energy: -414.657383 where: bonds (distance) C4'-P energy: -127.482 bonds (distance) P-C4' energy: -146.570 flat angles C4'-P-C4' energy: -118.698 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: 22.013 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: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -582.434795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.434795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.434795 (E_RNA) where: Base-Base interactions energy: -195.900 where: short stacking energy: -160.130 Base-Backbone interact. energy: -4.750 local terms energy: -381.785277 where: bonds (distance) C4'-P energy: -111.819 bonds (distance) P-C4' energy: -112.678 flat angles C4'-P-C4' energy: -124.227 flat angles P-C4'-P energy: -75.261 tors. eta vs tors. theta energy: 42.200 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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2207.914906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.914906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.914906 (E_RNA) where: Base-Base interactions energy: -1420.884 where: short stacking energy: -682.401 Base-Backbone interact. energy: -3.132 local terms energy: -783.899052 where: bonds (distance) C4'-P energy: -155.695 bonds (distance) P-C4' energy: -155.703 flat angles C4'-P-C4' energy: -183.280 flat angles P-C4'-P energy: -115.701 tors. eta vs tors. theta energy: -173.519 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: 7 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -1887.154791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.154791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.154791 (E_RNA) where: Base-Base interactions energy: -1187.692 where: short stacking energy: -594.532 Base-Backbone interact. energy: -2.675 local terms energy: -696.788124 where: bonds (distance) C4'-P energy: -139.724 bonds (distance) P-C4' energy: -150.865 flat angles C4'-P-C4' energy: -168.342 flat angles P-C4'-P energy: -98.380 tors. eta vs tors. theta energy: -139.477 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: 8 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -1582.209927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.209927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.209927 (E_RNA) where: Base-Base interactions energy: -931.863 where: short stacking energy: -496.952 Base-Backbone interact. energy: -5.310 local terms energy: -645.036500 where: bonds (distance) C4'-P energy: -148.630 bonds (distance) P-C4' energy: -165.824 flat angles C4'-P-C4' energy: -134.097 flat angles P-C4'-P energy: -88.640 tors. eta vs tors. theta energy: -107.846 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: 1 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -1401.759254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.759254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.759254 (E_RNA) where: Base-Base interactions energy: -787.859 where: short stacking energy: -448.780 Base-Backbone interact. energy: 1.934 local terms energy: -615.833948 where: bonds (distance) C4'-P energy: -144.081 bonds (distance) P-C4' energy: -143.993 flat angles C4'-P-C4' energy: -148.105 flat angles P-C4'-P energy: -99.217 tors. eta vs tors. theta energy: -80.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -991.446171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.446171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.446171 (E_RNA) where: Base-Base interactions energy: -495.353 where: short stacking energy: -267.656 Base-Backbone interact. energy: 1.548 local terms energy: -497.641415 where: bonds (distance) C4'-P energy: -137.333 bonds (distance) P-C4' energy: -145.146 flat angles C4'-P-C4' energy: -108.058 flat angles P-C4'-P energy: -81.347 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -846.225723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.225723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.225723 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -270.396 Base-Backbone interact. energy: -3.956 local terms energy: -451.337908 where: bonds (distance) C4'-P energy: -118.550 bonds (distance) P-C4' energy: -137.277 flat angles C4'-P-C4' energy: -110.278 flat angles P-C4'-P energy: -68.537 tors. eta vs tors. theta energy: -16.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -660.288112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.288112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.288112 (E_RNA) where: Base-Base interactions energy: -256.931 where: short stacking energy: -196.543 Base-Backbone interact. energy: 0.301 local terms energy: -403.658021 where: bonds (distance) C4'-P energy: -121.647 bonds (distance) P-C4' energy: -140.753 flat angles C4'-P-C4' energy: -109.141 flat angles P-C4'-P energy: -69.493 tors. eta vs tors. theta energy: 37.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -550.766068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.766068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.766068 (E_RNA) where: Base-Base interactions energy: -192.648 where: short stacking energy: -145.792 Base-Backbone interact. energy: -2.075 local terms energy: -356.042961 where: bonds (distance) C4'-P energy: -113.347 bonds (distance) P-C4' energy: -131.582 flat angles C4'-P-C4' energy: -112.944 flat angles P-C4'-P energy: -45.490 tors. eta vs tors. theta energy: 47.320 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: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2236.680014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.680014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.680014 (E_RNA) where: Base-Base interactions energy: -1433.169 where: short stacking energy: -647.461 Base-Backbone interact. energy: -0.322 local terms energy: -803.188992 where: bonds (distance) C4'-P energy: -169.513 bonds (distance) P-C4' energy: -159.170 flat angles C4'-P-C4' energy: -172.925 flat angles P-C4'-P energy: -114.738 tors. eta vs tors. theta energy: -186.843 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: 7 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -1971.429532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.429532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.429532 (E_RNA) where: Base-Base interactions energy: -1235.672 where: short stacking energy: -608.827 Base-Backbone interact. energy: 1.596 local terms energy: -737.353694 where: bonds (distance) C4'-P energy: -159.134 bonds (distance) P-C4' energy: -162.489 flat angles C4'-P-C4' energy: -161.085 flat angles P-C4'-P energy: -100.420 tors. eta vs tors. theta energy: -154.226 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: 8 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -1551.685754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.685754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.685754 (E_RNA) where: Base-Base interactions energy: -898.701 where: short stacking energy: -485.065 Base-Backbone interact. energy: -1.605 local terms energy: -651.379311 where: bonds (distance) C4'-P energy: -143.565 bonds (distance) P-C4' energy: -149.620 flat angles C4'-P-C4' energy: -160.438 flat angles P-C4'-P energy: -99.542 tors. eta vs tors. theta energy: -98.213 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: 1 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -1323.574713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.574713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.574713 (E_RNA) where: Base-Base interactions energy: -725.145 where: short stacking energy: -392.603 Base-Backbone interact. energy: -3.301 local terms energy: -595.129484 where: bonds (distance) C4'-P energy: -152.325 bonds (distance) P-C4' energy: -147.329 flat angles C4'-P-C4' energy: -135.265 flat angles P-C4'-P energy: -88.997 tors. eta vs tors. theta energy: -71.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -1059.506243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.506243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.506243 (E_RNA) where: Base-Base interactions energy: -520.501 where: short stacking energy: -296.843 Base-Backbone interact. energy: -2.168 local terms energy: -536.837198 where: bonds (distance) C4'-P energy: -134.443 bonds (distance) P-C4' energy: -131.104 flat angles C4'-P-C4' energy: -133.698 flat angles P-C4'-P energy: -90.452 tors. eta vs tors. theta energy: -47.140 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: 3 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -864.330072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.330072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.330072 (E_RNA) where: Base-Base interactions energy: -404.628 where: short stacking energy: -267.811 Base-Backbone interact. energy: -2.457 local terms energy: -457.244972 where: bonds (distance) C4'-P energy: -140.512 bonds (distance) P-C4' energy: -134.451 flat angles C4'-P-C4' energy: -131.610 flat angles P-C4'-P energy: -67.245 tors. eta vs tors. theta energy: 16.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -680.064055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.064055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.064055 (E_RNA) where: Base-Base interactions energy: -253.371 where: short stacking energy: -188.656 Base-Backbone interact. energy: 5.531 local terms energy: -432.224718 where: bonds (distance) C4'-P energy: -136.715 bonds (distance) P-C4' energy: -141.885 flat angles C4'-P-C4' energy: -116.719 flat angles P-C4'-P energy: -63.187 tors. eta vs tors. theta energy: 26.281 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: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -525.641691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.641691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.641691 (E_RNA) where: Base-Base interactions energy: -198.168 where: short stacking energy: -157.216 Base-Backbone interact. energy: 6.101 local terms energy: -333.574708 where: bonds (distance) C4'-P energy: -127.475 bonds (distance) P-C4' energy: -112.193 flat angles C4'-P-C4' energy: -93.432 flat angles P-C4'-P energy: -62.347 tors. eta vs tors. theta energy: 61.873 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: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2224.143348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.143348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.143348 (E_RNA) where: Base-Base interactions energy: -1441.429 where: short stacking energy: -682.175 Base-Backbone interact. energy: -2.963 local terms energy: -779.752060 where: bonds (distance) C4'-P energy: -150.903 bonds (distance) P-C4' energy: -148.731 flat angles C4'-P-C4' energy: -176.810 flat angles P-C4'-P energy: -109.639 tors. eta vs tors. theta energy: -193.669 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: 7 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -1970.054603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.054603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.054603 (E_RNA) where: Base-Base interactions energy: -1230.907 where: short stacking energy: -626.304 Base-Backbone interact. energy: 2.955 local terms energy: -742.102841 where: bonds (distance) C4'-P energy: -152.460 bonds (distance) P-C4' energy: -150.262 flat angles C4'-P-C4' energy: -160.334 flat angles P-C4'-P energy: -112.122 tors. eta vs tors. theta energy: -166.925 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: 8 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -1611.500284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.500284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.500284 (E_RNA) where: Base-Base interactions energy: -929.651 where: short stacking energy: -519.003 Base-Backbone interact. energy: 2.306 local terms energy: -684.154801 where: bonds (distance) C4'-P energy: -139.884 bonds (distance) P-C4' energy: -159.619 flat angles C4'-P-C4' energy: -165.460 flat angles P-C4'-P energy: -96.741 tors. eta vs tors. theta energy: -122.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -1344.041319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.041319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.041319 (E_RNA) where: Base-Base interactions energy: -723.360 where: short stacking energy: -408.335 Base-Backbone interact. energy: 7.263 local terms energy: -627.944594 where: bonds (distance) C4'-P energy: -157.250 bonds (distance) P-C4' energy: -143.086 flat angles C4'-P-C4' energy: -155.576 flat angles P-C4'-P energy: -95.273 tors. eta vs tors. theta energy: -76.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -1092.162278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.162278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.162278 (E_RNA) where: Base-Base interactions energy: -545.264 where: short stacking energy: -347.250 Base-Backbone interact. energy: -2.904 local terms energy: -543.993519 where: bonds (distance) C4'-P energy: -134.936 bonds (distance) P-C4' energy: -128.455 flat angles C4'-P-C4' energy: -131.536 flat angles P-C4'-P energy: -87.401 tors. eta vs tors. theta energy: -61.665 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: 3 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -849.392765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.392765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.392765 (E_RNA) where: Base-Base interactions energy: -405.829 where: short stacking energy: -254.543 Base-Backbone interact. energy: 4.409 local terms energy: -447.972063 where: bonds (distance) C4'-P energy: -133.992 bonds (distance) P-C4' energy: -142.329 flat angles C4'-P-C4' energy: -112.021 flat angles P-C4'-P energy: -59.826 tors. eta vs tors. theta energy: 0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -718.451294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.451294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.451294 (E_RNA) where: Base-Base interactions energy: -279.548 where: short stacking energy: -215.046 Base-Backbone interact. energy: 1.896 local terms energy: -440.799026 where: bonds (distance) C4'-P energy: -133.110 bonds (distance) P-C4' energy: -123.570 flat angles C4'-P-C4' energy: -121.451 flat angles P-C4'-P energy: -66.069 tors. eta vs tors. theta energy: 3.401 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: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -549.038349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.038349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.038349 (E_RNA) where: Base-Base interactions energy: -156.864 where: short stacking energy: -124.646 Base-Backbone interact. energy: -0.040 local terms energy: -392.134136 where: bonds (distance) C4'-P energy: -127.350 bonds (distance) P-C4' energy: -112.638 flat angles C4'-P-C4' energy: -137.872 flat angles P-C4'-P energy: -53.344 tors. eta vs tors. theta energy: 39.070 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: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2274.394360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.394360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.394360 (E_RNA) where: Base-Base interactions energy: -1473.122 where: short stacking energy: -671.993 Base-Backbone interact. energy: -3.372 local terms energy: -797.900146 where: bonds (distance) C4'-P energy: -176.104 bonds (distance) P-C4' energy: -153.080 flat angles C4'-P-C4' energy: -176.529 flat angles P-C4'-P energy: -108.478 tors. eta vs tors. theta energy: -183.709 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: 7 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -1939.801247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.801247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.801247 (E_RNA) where: Base-Base interactions energy: -1188.125 where: short stacking energy: -633.373 Base-Backbone interact. energy: -0.853 local terms energy: -750.822860 where: bonds (distance) C4'-P energy: -155.438 bonds (distance) P-C4' energy: -153.078 flat angles C4'-P-C4' energy: -166.663 flat angles P-C4'-P energy: -116.822 tors. eta vs tors. theta energy: -158.823 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: 8 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -1616.625437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.625437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.625437 (E_RNA) where: Base-Base interactions energy: -992.358 where: short stacking energy: -537.059 Base-Backbone interact. energy: 0.826 local terms energy: -625.092995 where: bonds (distance) C4'-P energy: -142.376 bonds (distance) P-C4' energy: -153.959 flat angles C4'-P-C4' energy: -143.416 flat angles P-C4'-P energy: -79.826 tors. eta vs tors. theta energy: -105.516 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: 1 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -1326.067605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.067605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.067605 (E_RNA) where: Base-Base interactions energy: -742.333 where: short stacking energy: -415.033 Base-Backbone interact. energy: -1.021 local terms energy: -582.713084 where: bonds (distance) C4'-P energy: -147.670 bonds (distance) P-C4' energy: -126.965 flat angles C4'-P-C4' energy: -161.563 flat angles P-C4'-P energy: -77.322 tors. eta vs tors. theta energy: -69.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -1065.183923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.183923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.183923 (E_RNA) where: Base-Base interactions energy: -523.791 where: short stacking energy: -345.501 Base-Backbone interact. energy: 1.619 local terms energy: -543.012266 where: bonds (distance) C4'-P energy: -127.768 bonds (distance) P-C4' energy: -142.189 flat angles C4'-P-C4' energy: -140.621 flat angles P-C4'-P energy: -75.166 tors. eta vs tors. theta energy: -57.268 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: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -881.385061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.385061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.385061 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -252.477 Base-Backbone interact. energy: -2.148 local terms energy: -443.558014 where: bonds (distance) C4'-P energy: -129.040 bonds (distance) P-C4' energy: -143.226 flat angles C4'-P-C4' energy: -99.781 flat angles P-C4'-P energy: -60.023 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -680.080337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.080337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.080337 (E_RNA) where: Base-Base interactions energy: -268.059 where: short stacking energy: -188.758 Base-Backbone interact. energy: -0.075 local terms energy: -411.946316 where: bonds (distance) C4'-P energy: -108.098 bonds (distance) P-C4' energy: -149.655 flat angles C4'-P-C4' energy: -113.302 flat angles P-C4'-P energy: -69.281 tors. eta vs tors. theta energy: 28.390 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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -546.866043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.866043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.866043 (E_RNA) where: Base-Base interactions energy: -226.518 where: short stacking energy: -162.085 Base-Backbone interact. energy: 2.457 local terms energy: -322.804910 where: bonds (distance) C4'-P energy: -107.553 bonds (distance) P-C4' energy: -128.882 flat angles C4'-P-C4' energy: -94.549 flat angles P-C4'-P energy: -51.547 tors. eta vs tors. theta energy: 59.726 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: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2205.413326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.413326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.413326 (E_RNA) where: Base-Base interactions energy: -1426.593 where: short stacking energy: -681.869 Base-Backbone interact. energy: -4.164 local terms energy: -774.655863 where: bonds (distance) C4'-P energy: -157.986 bonds (distance) P-C4' energy: -152.827 flat angles C4'-P-C4' energy: -178.392 flat angles P-C4'-P energy: -102.204 tors. eta vs tors. theta energy: -183.247 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: 7 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -1953.546950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.546950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.546950 (E_RNA) where: Base-Base interactions energy: -1215.615 where: short stacking energy: -594.388 Base-Backbone interact. energy: -4.364 local terms energy: -733.567766 where: bonds (distance) C4'-P energy: -145.790 bonds (distance) P-C4' energy: -160.265 flat angles C4'-P-C4' energy: -168.758 flat angles P-C4'-P energy: -114.685 tors. eta vs tors. theta energy: -144.071 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: 8 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -1561.102837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.102837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.102837 (E_RNA) where: Base-Base interactions energy: -930.162 where: short stacking energy: -486.312 Base-Backbone interact. energy: -2.255 local terms energy: -628.685662 where: bonds (distance) C4'-P energy: -129.333 bonds (distance) P-C4' energy: -147.650 flat angles C4'-P-C4' energy: -140.636 flat angles P-C4'-P energy: -99.612 tors. eta vs tors. theta energy: -111.455 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: 1 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -1311.115315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.115315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.115315 (E_RNA) where: Base-Base interactions energy: -700.714 where: short stacking energy: -420.293 Base-Backbone interact. energy: 0.783 local terms energy: -611.183680 where: bonds (distance) C4'-P energy: -153.454 bonds (distance) P-C4' energy: -148.815 flat angles C4'-P-C4' energy: -137.934 flat angles P-C4'-P energy: -94.380 tors. eta vs tors. theta energy: -76.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -1077.561200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.561200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.561200 (E_RNA) where: Base-Base interactions energy: -515.400 where: short stacking energy: -314.036 Base-Backbone interact. energy: 7.534 local terms energy: -569.695141 where: bonds (distance) C4'-P energy: -160.306 bonds (distance) P-C4' energy: -149.370 flat angles C4'-P-C4' energy: -146.241 flat angles P-C4'-P energy: -61.770 tors. eta vs tors. theta energy: -52.009 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: 3 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -911.070617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.070617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.070617 (E_RNA) where: Base-Base interactions energy: -442.273 where: short stacking energy: -270.046 Base-Backbone interact. energy: 1.272 local terms energy: -470.069721 where: bonds (distance) C4'-P energy: -116.657 bonds (distance) P-C4' energy: -137.973 flat angles C4'-P-C4' energy: -128.517 flat angles P-C4'-P energy: -83.169 tors. eta vs tors. theta energy: -3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -682.339448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.339448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.339448 (E_RNA) where: Base-Base interactions energy: -257.172 where: short stacking energy: -202.792 Base-Backbone interact. energy: 0.673 local terms energy: -425.840990 where: bonds (distance) C4'-P energy: -120.728 bonds (distance) P-C4' energy: -144.926 flat angles C4'-P-C4' energy: -96.330 flat angles P-C4'-P energy: -76.132 tors. eta vs tors. theta energy: 12.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -534.612019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.612019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.612019 (E_RNA) where: Base-Base interactions energy: -154.700 where: short stacking energy: -131.487 Base-Backbone interact. energy: 16.347 local terms energy: -396.258976 where: bonds (distance) C4'-P energy: -135.090 bonds (distance) P-C4' energy: -127.736 flat angles C4'-P-C4' energy: -107.639 flat angles P-C4'-P energy: -71.233 tors. eta vs tors. theta energy: 45.439 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: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2207.482996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.482996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.482996 (E_RNA) where: Base-Base interactions energy: -1450.259 where: short stacking energy: -662.735 Base-Backbone interact. energy: -1.868 local terms energy: -755.356307 where: bonds (distance) C4'-P energy: -153.406 bonds (distance) P-C4' energy: -155.845 flat angles C4'-P-C4' energy: -169.331 flat angles P-C4'-P energy: -94.964 tors. eta vs tors. theta energy: -181.812 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: 7 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -1951.229543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.229543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.229543 (E_RNA) where: Base-Base interactions energy: -1245.592 where: short stacking energy: -600.178 Base-Backbone interact. energy: -4.503 local terms energy: -701.134361 where: bonds (distance) C4'-P energy: -138.839 bonds (distance) P-C4' energy: -160.027 flat angles C4'-P-C4' energy: -168.518 flat angles P-C4'-P energy: -98.164 tors. eta vs tors. theta energy: -135.587 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: 8 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -1620.028024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.028024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.028024 (E_RNA) where: Base-Base interactions energy: -942.090 where: short stacking energy: -499.864 Base-Backbone interact. energy: -1.829 local terms energy: -676.109076 where: bonds (distance) C4'-P energy: -134.673 bonds (distance) P-C4' energy: -160.703 flat angles C4'-P-C4' energy: -168.670 flat angles P-C4'-P energy: -85.052 tors. eta vs tors. theta energy: -127.011 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: 1 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -1385.376900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.376900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.376900 (E_RNA) where: Base-Base interactions energy: -745.061 where: short stacking energy: -432.235 Base-Backbone interact. energy: 1.392 local terms energy: -641.708174 where: bonds (distance) C4'-P energy: -142.048 bonds (distance) P-C4' energy: -153.656 flat angles C4'-P-C4' energy: -144.501 flat angles P-C4'-P energy: -104.031 tors. eta vs tors. theta energy: -97.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -1100.190757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.190757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.190757 (E_RNA) where: Base-Base interactions energy: -539.480 where: short stacking energy: -307.519 Base-Backbone interact. energy: 0.007 local terms energy: -560.717300 where: bonds (distance) C4'-P energy: -144.166 bonds (distance) P-C4' energy: -147.841 flat angles C4'-P-C4' energy: -121.507 flat angles P-C4'-P energy: -85.020 tors. eta vs tors. theta energy: -62.184 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: 3 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -917.970419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.970419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.970419 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -269.946 Base-Backbone interact. energy: 3.188 local terms energy: -477.490647 where: bonds (distance) C4'-P energy: -136.543 bonds (distance) P-C4' energy: -121.089 flat angles C4'-P-C4' energy: -134.487 flat angles P-C4'-P energy: -88.044 tors. eta vs tors. theta energy: 2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -641.194315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.194315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.194315 (E_RNA) where: Base-Base interactions energy: -249.499 where: short stacking energy: -181.147 Base-Backbone interact. energy: -1.344 local terms energy: -390.351034 where: bonds (distance) C4'-P energy: -113.902 bonds (distance) P-C4' energy: -132.235 flat angles C4'-P-C4' energy: -110.543 flat angles P-C4'-P energy: -77.463 tors. eta vs tors. theta energy: 43.792 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: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -541.056485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.056485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.056485 (E_RNA) where: Base-Base interactions energy: -210.316 where: short stacking energy: -164.105 Base-Backbone interact. energy: 2.784 local terms energy: -333.525352 where: bonds (distance) C4'-P energy: -123.789 bonds (distance) P-C4' energy: -126.431 flat angles C4'-P-C4' energy: -74.853 flat angles P-C4'-P energy: -66.442 tors. eta vs tors. theta energy: 57.989 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: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2222.847897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.847897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.847897 (E_RNA) where: Base-Base interactions energy: -1438.989 where: short stacking energy: -681.205 Base-Backbone interact. energy: -2.022 local terms energy: -781.837124 where: bonds (distance) C4'-P energy: -150.409 bonds (distance) P-C4' energy: -159.111 flat angles C4'-P-C4' energy: -176.837 flat angles P-C4'-P energy: -109.873 tors. eta vs tors. theta energy: -185.608 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: 7 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -1932.179470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.179470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.179470 (E_RNA) where: Base-Base interactions energy: -1203.007 where: short stacking energy: -600.310 Base-Backbone interact. energy: 0.120 local terms energy: -729.292966 where: bonds (distance) C4'-P energy: -162.972 bonds (distance) P-C4' energy: -157.859 flat angles C4'-P-C4' energy: -150.851 flat angles P-C4'-P energy: -101.339 tors. eta vs tors. theta energy: -156.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -1609.984674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.984674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.984674 (E_RNA) where: Base-Base interactions energy: -929.613 where: short stacking energy: -508.811 Base-Backbone interact. energy: -3.453 local terms energy: -676.919104 where: bonds (distance) C4'-P energy: -155.878 bonds (distance) P-C4' energy: -142.544 flat angles C4'-P-C4' energy: -146.530 flat angles P-C4'-P energy: -106.898 tors. eta vs tors. theta energy: -125.068 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: 1 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -1373.387530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.387530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.387530 (E_RNA) where: Base-Base interactions energy: -758.040 where: short stacking energy: -431.307 Base-Backbone interact. energy: -1.225 local terms energy: -614.123237 where: bonds (distance) C4'-P energy: -146.524 bonds (distance) P-C4' energy: -143.440 flat angles C4'-P-C4' energy: -157.931 flat angles P-C4'-P energy: -87.184 tors. eta vs tors. theta energy: -79.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -1114.949815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.949815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.949815 (E_RNA) where: Base-Base interactions energy: -539.999 where: short stacking energy: -292.380 Base-Backbone interact. energy: -1.419 local terms energy: -573.532755 where: bonds (distance) C4'-P energy: -157.976 bonds (distance) P-C4' energy: -142.212 flat angles C4'-P-C4' energy: -150.757 flat angles P-C4'-P energy: -73.646 tors. eta vs tors. theta energy: -48.942 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: 3 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -880.691547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.691547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.691547 (E_RNA) where: Base-Base interactions energy: -409.996 where: short stacking energy: -251.808 Base-Backbone interact. energy: -2.273 local terms energy: -468.422123 where: bonds (distance) C4'-P energy: -114.303 bonds (distance) P-C4' energy: -134.924 flat angles C4'-P-C4' energy: -133.832 flat angles P-C4'-P energy: -94.386 tors. eta vs tors. theta energy: 9.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -664.152738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.152738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.152738 (E_RNA) where: Base-Base interactions energy: -253.992 where: short stacking energy: -185.404 Base-Backbone interact. energy: 4.525 local terms energy: -414.685098 where: bonds (distance) C4'-P energy: -137.423 bonds (distance) P-C4' energy: -144.895 flat angles C4'-P-C4' energy: -111.157 flat angles P-C4'-P energy: -61.407 tors. eta vs tors. theta energy: 40.198 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: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -572.698178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.698178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.698178 (E_RNA) where: Base-Base interactions energy: -202.266 where: short stacking energy: -154.422 Base-Backbone interact. energy: 2.391 local terms energy: -372.822685 where: bonds (distance) C4'-P energy: -96.630 bonds (distance) P-C4' energy: -141.876 flat angles C4'-P-C4' energy: -103.635 flat angles P-C4'-P energy: -67.483 tors. eta vs tors. theta energy: 36.801 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: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2203.490200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.490200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.490200 (E_RNA) where: Base-Base interactions energy: -1406.916 where: short stacking energy: -638.097 Base-Backbone interact. energy: -4.134 local terms energy: -792.439399 where: bonds (distance) C4'-P energy: -161.862 bonds (distance) P-C4' energy: -175.695 flat angles C4'-P-C4' energy: -175.639 flat angles P-C4'-P energy: -100.595 tors. eta vs tors. theta energy: -178.648 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: 7 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -1918.167607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.167607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.167607 (E_RNA) where: Base-Base interactions energy: -1181.430 where: short stacking energy: -606.326 Base-Backbone interact. energy: -2.629 local terms energy: -734.108726 where: bonds (distance) C4'-P energy: -137.460 bonds (distance) P-C4' energy: -158.331 flat angles C4'-P-C4' energy: -176.064 flat angles P-C4'-P energy: -110.815 tors. eta vs tors. theta energy: -151.439 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: 8 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -1572.856198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.856198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.856198 (E_RNA) where: Base-Base interactions energy: -904.433 where: short stacking energy: -483.449 Base-Backbone interact. energy: -1.238 local terms energy: -667.185132 where: bonds (distance) C4'-P energy: -158.438 bonds (distance) P-C4' energy: -161.934 flat angles C4'-P-C4' energy: -154.842 flat angles P-C4'-P energy: -81.769 tors. eta vs tors. theta energy: -110.203 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: 1 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -1326.812536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.812536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.812536 (E_RNA) where: Base-Base interactions energy: -737.519 where: short stacking energy: -435.095 Base-Backbone interact. energy: -0.128 local terms energy: -589.165522 where: bonds (distance) C4'-P energy: -125.404 bonds (distance) P-C4' energy: -161.491 flat angles C4'-P-C4' energy: -134.416 flat angles P-C4'-P energy: -80.694 tors. eta vs tors. theta energy: -87.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -1050.936527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.936527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.936527 (E_RNA) where: Base-Base interactions energy: -529.465 where: short stacking energy: -336.493 Base-Backbone interact. energy: 1.239 local terms energy: -522.710100 where: bonds (distance) C4'-P energy: -154.139 bonds (distance) P-C4' energy: -143.583 flat angles C4'-P-C4' energy: -119.417 flat angles P-C4'-P energy: -60.986 tors. eta vs tors. theta energy: -44.586 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: 3 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -877.798111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.798111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.798111 (E_RNA) where: Base-Base interactions energy: -424.803 where: short stacking energy: -253.134 Base-Backbone interact. energy: 5.369 local terms energy: -458.364578 where: bonds (distance) C4'-P energy: -130.297 bonds (distance) P-C4' energy: -147.914 flat angles C4'-P-C4' energy: -113.849 flat angles P-C4'-P energy: -62.023 tors. eta vs tors. theta energy: -4.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -655.253269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.253269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.253269 (E_RNA) where: Base-Base interactions energy: -214.895 where: short stacking energy: -166.308 Base-Backbone interact. energy: 0.601 local terms energy: -440.959938 where: bonds (distance) C4'-P energy: -144.321 bonds (distance) P-C4' energy: -151.346 flat angles C4'-P-C4' energy: -96.362 flat angles P-C4'-P energy: -76.576 tors. eta vs tors. theta energy: 27.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -531.693244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.693244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.693244 (E_RNA) where: Base-Base interactions energy: -202.898 where: short stacking energy: -176.064 Base-Backbone interact. energy: -1.602 local terms energy: -327.193743 where: bonds (distance) C4'-P energy: -106.752 bonds (distance) P-C4' energy: -127.849 flat angles C4'-P-C4' energy: -98.068 flat angles P-C4'-P energy: -55.275 tors. eta vs tors. theta energy: 60.751 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: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2226.717518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.717518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.717518 (E_RNA) where: Base-Base interactions energy: -1421.780 where: short stacking energy: -673.792 Base-Backbone interact. energy: -5.444 local terms energy: -799.493155 where: bonds (distance) C4'-P energy: -158.434 bonds (distance) P-C4' energy: -169.751 flat angles C4'-P-C4' energy: -167.313 flat angles P-C4'-P energy: -114.990 tors. eta vs tors. theta energy: -189.004 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: 7 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -1910.385410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.385410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.385410 (E_RNA) where: Base-Base interactions energy: -1154.135 where: short stacking energy: -587.402 Base-Backbone interact. energy: -3.394 local terms energy: -752.855708 where: bonds (distance) C4'-P energy: -156.787 bonds (distance) P-C4' energy: -167.564 flat angles C4'-P-C4' energy: -171.773 flat angles P-C4'-P energy: -106.728 tors. eta vs tors. theta energy: -150.004 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: 8 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -1613.936527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.936527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.936527 (E_RNA) where: Base-Base interactions energy: -923.086 where: short stacking energy: -523.537 Base-Backbone interact. energy: -1.394 local terms energy: -689.456932 where: bonds (distance) C4'-P energy: -134.117 bonds (distance) P-C4' energy: -162.382 flat angles C4'-P-C4' energy: -146.901 flat angles P-C4'-P energy: -106.492 tors. eta vs tors. theta energy: -139.564 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: 1 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -1340.818391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.818391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.818391 (E_RNA) where: Base-Base interactions energy: -720.360 where: short stacking energy: -406.503 Base-Backbone interact. energy: -4.025 local terms energy: -616.433927 where: bonds (distance) C4'-P energy: -144.895 bonds (distance) P-C4' energy: -154.759 flat angles C4'-P-C4' energy: -141.353 flat angles P-C4'-P energy: -99.841 tors. eta vs tors. theta energy: -75.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -1093.012382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.012382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.012382 (E_RNA) where: Base-Base interactions energy: -551.878 where: short stacking energy: -309.866 Base-Backbone interact. energy: -1.339 local terms energy: -539.795428 where: bonds (distance) C4'-P energy: -115.120 bonds (distance) P-C4' energy: -147.935 flat angles C4'-P-C4' energy: -127.885 flat angles P-C4'-P energy: -94.567 tors. eta vs tors. theta energy: -54.288 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: 3 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -862.607822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.607822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.607822 (E_RNA) where: Base-Base interactions energy: -394.484 where: short stacking energy: -233.510 Base-Backbone interact. energy: 3.859 local terms energy: -471.983322 where: bonds (distance) C4'-P energy: -133.698 bonds (distance) P-C4' energy: -150.650 flat angles C4'-P-C4' energy: -133.146 flat angles P-C4'-P energy: -63.863 tors. eta vs tors. theta energy: 9.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -657.223022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.223022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.223022 (E_RNA) where: Base-Base interactions energy: -263.062 where: short stacking energy: -172.449 Base-Backbone interact. energy: 1.557 local terms energy: -395.717604 where: bonds (distance) C4'-P energy: -134.907 bonds (distance) P-C4' energy: -142.937 flat angles C4'-P-C4' energy: -100.816 flat angles P-C4'-P energy: -59.363 tors. eta vs tors. theta energy: 42.306 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: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -577.632427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.632427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.632427 (E_RNA) where: Base-Base interactions energy: -194.461 where: short stacking energy: -158.471 Base-Backbone interact. energy: 4.531 local terms energy: -387.702623 where: bonds (distance) C4'-P energy: -114.471 bonds (distance) P-C4' energy: -118.342 flat angles C4'-P-C4' energy: -116.702 flat angles P-C4'-P energy: -64.934 tors. eta vs tors. theta energy: 26.746 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: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2213.147259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.147259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.147259 (E_RNA) where: Base-Base interactions energy: -1441.737 where: short stacking energy: -657.149 Base-Backbone interact. energy: -2.470 local terms energy: -768.940571 where: bonds (distance) C4'-P energy: -165.188 bonds (distance) P-C4' energy: -144.537 flat angles C4'-P-C4' energy: -162.356 flat angles P-C4'-P energy: -114.104 tors. eta vs tors. theta energy: -182.756 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: 7 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -1896.921882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.921882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.921882 (E_RNA) where: Base-Base interactions energy: -1147.422 where: short stacking energy: -578.794 Base-Backbone interact. energy: -1.770 local terms energy: -747.729625 where: bonds (distance) C4'-P energy: -150.394 bonds (distance) P-C4' energy: -163.139 flat angles C4'-P-C4' energy: -164.934 flat angles P-C4'-P energy: -117.799 tors. eta vs tors. theta energy: -151.463 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: 8 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -1561.952016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.952016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.952016 (E_RNA) where: Base-Base interactions energy: -883.977 where: short stacking energy: -482.413 Base-Backbone interact. energy: -2.392 local terms energy: -675.582381 where: bonds (distance) C4'-P energy: -145.731 bonds (distance) P-C4' energy: -148.340 flat angles C4'-P-C4' energy: -166.215 flat angles P-C4'-P energy: -101.813 tors. eta vs tors. theta energy: -113.484 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: 1 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -1332.379425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.379425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.379425 (E_RNA) where: Base-Base interactions energy: -756.422 where: short stacking energy: -439.221 Base-Backbone interact. energy: -0.248 local terms energy: -575.708812 where: bonds (distance) C4'-P energy: -133.881 bonds (distance) P-C4' energy: -147.752 flat angles C4'-P-C4' energy: -140.981 flat angles P-C4'-P energy: -83.412 tors. eta vs tors. theta energy: -69.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -1087.863870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.863870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.863870 (E_RNA) where: Base-Base interactions energy: -565.999 where: short stacking energy: -307.749 Base-Backbone interact. energy: -1.403 local terms energy: -520.461920 where: bonds (distance) C4'-P energy: -136.332 bonds (distance) P-C4' energy: -101.633 flat angles C4'-P-C4' energy: -140.113 flat angles P-C4'-P energy: -88.156 tors. eta vs tors. theta energy: -54.227 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: 3 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -854.794189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.794189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.794189 (E_RNA) where: Base-Base interactions energy: -388.018 where: short stacking energy: -236.967 Base-Backbone interact. energy: 2.486 local terms energy: -469.262002 where: bonds (distance) C4'-P energy: -126.634 bonds (distance) P-C4' energy: -152.197 flat angles C4'-P-C4' energy: -125.011 flat angles P-C4'-P energy: -85.064 tors. eta vs tors. theta energy: 19.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -688.181057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.181057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.181057 (E_RNA) where: Base-Base interactions energy: -265.028 where: short stacking energy: -207.059 Base-Backbone interact. energy: -2.816 local terms energy: -420.336952 where: bonds (distance) C4'-P energy: -117.726 bonds (distance) P-C4' energy: -127.130 flat angles C4'-P-C4' energy: -122.056 flat angles P-C4'-P energy: -67.990 tors. eta vs tors. theta energy: 14.565 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: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -543.594629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.594629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.594629 (E_RNA) where: Base-Base interactions energy: -169.771 where: short stacking energy: -154.247 Base-Backbone interact. energy: 3.659 local terms energy: -377.482811 where: bonds (distance) C4'-P energy: -110.444 bonds (distance) P-C4' energy: -125.440 flat angles C4'-P-C4' energy: -102.626 flat angles P-C4'-P energy: -63.367 tors. eta vs tors. theta energy: 24.394 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: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2255.621170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.621170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.621170 (E_RNA) where: Base-Base interactions energy: -1459.942 where: short stacking energy: -680.301 Base-Backbone interact. energy: -1.813 local terms energy: -793.865727 where: bonds (distance) C4'-P energy: -162.949 bonds (distance) P-C4' energy: -155.232 flat angles C4'-P-C4' energy: -182.671 flat angles P-C4'-P energy: -113.517 tors. eta vs tors. theta energy: -179.497 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: 7 ===================================== Write number: 424 Temperature: 0.964286 Total energy: -1910.168297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.168297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.168297 (E_RNA) where: Base-Base interactions energy: -1166.302 where: short stacking energy: -601.618 Base-Backbone interact. energy: 0.442 local terms energy: -744.308675 where: bonds (distance) C4'-P energy: -164.167 bonds (distance) P-C4' energy: -146.876 flat angles C4'-P-C4' energy: -163.052 flat angles P-C4'-P energy: -114.775 tors. eta vs tors. theta energy: -155.438 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: 8 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -1597.575414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.575414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.575414 (E_RNA) where: Base-Base interactions energy: -949.809 where: short stacking energy: -531.536 Base-Backbone interact. energy: -2.209 local terms energy: -645.557142 where: bonds (distance) C4'-P energy: -117.762 bonds (distance) P-C4' energy: -146.206 flat angles C4'-P-C4' energy: -155.534 flat angles P-C4'-P energy: -98.266 tors. eta vs tors. theta energy: -127.790 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: 1 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -1370.297492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.297492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.297492 (E_RNA) where: Base-Base interactions energy: -763.974 where: short stacking energy: -420.545 Base-Backbone interact. energy: -1.617 local terms energy: -604.705865 where: bonds (distance) C4'-P energy: -128.980 bonds (distance) P-C4' energy: -160.657 flat angles C4'-P-C4' energy: -151.789 flat angles P-C4'-P energy: -91.587 tors. eta vs tors. theta energy: -71.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -1080.592261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.592261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.592261 (E_RNA) where: Base-Base interactions energy: -544.536 where: short stacking energy: -349.050 Base-Backbone interact. energy: 2.150 local terms energy: -538.205726 where: bonds (distance) C4'-P energy: -140.579 bonds (distance) P-C4' energy: -138.821 flat angles C4'-P-C4' energy: -144.873 flat angles P-C4'-P energy: -48.180 tors. eta vs tors. theta energy: -65.753 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: 3 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -876.940733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.940733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.940733 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -258.482 Base-Backbone interact. energy: 3.205 local terms energy: -468.111421 where: bonds (distance) C4'-P energy: -143.231 bonds (distance) P-C4' energy: -154.207 flat angles C4'-P-C4' energy: -101.222 flat angles P-C4'-P energy: -72.757 tors. eta vs tors. theta energy: 3.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -645.259574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.259574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.259574 (E_RNA) where: Base-Base interactions energy: -249.976 where: short stacking energy: -169.978 Base-Backbone interact. energy: -2.184 local terms energy: -393.099468 where: bonds (distance) C4'-P energy: -131.004 bonds (distance) P-C4' energy: -109.459 flat angles C4'-P-C4' energy: -118.034 flat angles P-C4'-P energy: -78.782 tors. eta vs tors. theta energy: 44.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -512.506352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.506352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.506352 (E_RNA) where: Base-Base interactions energy: -161.568 where: short stacking energy: -112.618 Base-Backbone interact. energy: 6.631 local terms energy: -357.569315 where: bonds (distance) C4'-P energy: -112.981 bonds (distance) P-C4' energy: -121.217 flat angles C4'-P-C4' energy: -122.431 flat angles P-C4'-P energy: -54.661 tors. eta vs tors. theta energy: 53.720 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: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2251.875877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.875877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.875877 (E_RNA) where: Base-Base interactions energy: -1452.742 where: short stacking energy: -677.800 Base-Backbone interact. energy: -7.816 local terms energy: -791.317864 where: bonds (distance) C4'-P energy: -165.717 bonds (distance) P-C4' energy: -175.291 flat angles C4'-P-C4' energy: -177.351 flat angles P-C4'-P energy: -94.453 tors. eta vs tors. theta energy: -178.505 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: 7 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -1966.245751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.245751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.245751 (E_RNA) where: Base-Base interactions energy: -1217.628 where: short stacking energy: -613.393 Base-Backbone interact. energy: -0.628 local terms energy: -747.989787 where: bonds (distance) C4'-P energy: -144.319 bonds (distance) P-C4' energy: -155.130 flat angles C4'-P-C4' energy: -174.640 flat angles P-C4'-P energy: -103.661 tors. eta vs tors. theta energy: -170.239 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: 8 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -1604.840788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.840788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.840788 (E_RNA) where: Base-Base interactions energy: -935.402 where: short stacking energy: -513.164 Base-Backbone interact. energy: 1.136 local terms energy: -670.574386 where: bonds (distance) C4'-P energy: -131.808 bonds (distance) P-C4' energy: -151.966 flat angles C4'-P-C4' energy: -158.840 flat angles P-C4'-P energy: -101.235 tors. eta vs tors. theta energy: -126.725 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: 1 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -1375.368391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.368391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.368391 (E_RNA) where: Base-Base interactions energy: -752.040 where: short stacking energy: -429.971 Base-Backbone interact. energy: -2.483 local terms energy: -620.844560 where: bonds (distance) C4'-P energy: -144.816 bonds (distance) P-C4' energy: -149.426 flat angles C4'-P-C4' energy: -164.405 flat angles P-C4'-P energy: -80.929 tors. eta vs tors. theta energy: -81.268 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: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -1157.417928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.417928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.417928 (E_RNA) where: Base-Base interactions energy: -602.786 where: short stacking energy: -351.534 Base-Backbone interact. energy: 2.613 local terms energy: -557.244390 where: bonds (distance) C4'-P energy: -141.713 bonds (distance) P-C4' energy: -140.223 flat angles C4'-P-C4' energy: -124.711 flat angles P-C4'-P energy: -87.217 tors. eta vs tors. theta energy: -63.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -906.088348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.088348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.088348 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -281.142 Base-Backbone interact. energy: -2.270 local terms energy: -480.110170 where: bonds (distance) C4'-P energy: -131.674 bonds (distance) P-C4' energy: -127.176 flat angles C4'-P-C4' energy: -125.754 flat angles P-C4'-P energy: -88.023 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -664.570156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.570156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.570156 (E_RNA) where: Base-Base interactions energy: -225.660 where: short stacking energy: -177.421 Base-Backbone interact. energy: 0.625 local terms energy: -439.535384 where: bonds (distance) C4'-P energy: -133.704 bonds (distance) P-C4' energy: -142.124 flat angles C4'-P-C4' energy: -128.614 flat angles P-C4'-P energy: -57.931 tors. eta vs tors. theta energy: 22.838 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: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -584.465302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.465302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.465302 (E_RNA) where: Base-Base interactions energy: -226.592 where: short stacking energy: -178.396 Base-Backbone interact. energy: 5.002 local terms energy: -362.874921 where: bonds (distance) C4'-P energy: -123.490 bonds (distance) P-C4' energy: -122.985 flat angles C4'-P-C4' energy: -126.115 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: 29.842 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: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2252.133916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.133916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.133916 (E_RNA) where: Base-Base interactions energy: -1491.156 where: short stacking energy: -681.920 Base-Backbone interact. energy: -2.592 local terms energy: -758.386202 where: bonds (distance) C4'-P energy: -148.251 bonds (distance) P-C4' energy: -147.569 flat angles C4'-P-C4' energy: -175.298 flat angles P-C4'-P energy: -102.290 tors. eta vs tors. theta energy: -184.979 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: 7 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -1995.285082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.285082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.285082 (E_RNA) where: Base-Base interactions energy: -1216.633 where: short stacking energy: -617.754 Base-Backbone interact. energy: -2.783 local terms energy: -775.868876 where: bonds (distance) C4'-P energy: -159.336 bonds (distance) P-C4' energy: -172.154 flat angles C4'-P-C4' energy: -153.437 flat angles P-C4'-P energy: -113.723 tors. eta vs tors. theta energy: -177.220 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: 8 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -1644.714304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.714304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.714304 (E_RNA) where: Base-Base interactions energy: -932.091 where: short stacking energy: -518.644 Base-Backbone interact. energy: 0.496 local terms energy: -713.119802 where: bonds (distance) C4'-P energy: -153.743 bonds (distance) P-C4' energy: -175.105 flat angles C4'-P-C4' energy: -171.631 flat angles P-C4'-P energy: -91.954 tors. eta vs tors. theta energy: -120.686 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: 1 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -1389.483973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.483973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.483973 (E_RNA) where: Base-Base interactions energy: -772.080 where: short stacking energy: -457.026 Base-Backbone interact. energy: 7.085 local terms energy: -624.489089 where: bonds (distance) C4'-P energy: -136.629 bonds (distance) P-C4' energy: -166.352 flat angles C4'-P-C4' energy: -143.535 flat angles P-C4'-P energy: -87.896 tors. eta vs tors. theta energy: -90.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -1147.951865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.951865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.951865 (E_RNA) where: Base-Base interactions energy: -592.837 where: short stacking energy: -342.099 Base-Backbone interact. energy: 0.123 local terms energy: -555.237938 where: bonds (distance) C4'-P energy: -148.988 bonds (distance) P-C4' energy: -134.956 flat angles C4'-P-C4' energy: -130.374 flat angles P-C4'-P energy: -91.904 tors. eta vs tors. theta energy: -49.016 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: 3 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -940.756958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.756958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.756958 (E_RNA) where: Base-Base interactions energy: -444.952 where: short stacking energy: -285.732 Base-Backbone interact. energy: 0.012 local terms energy: -495.817164 where: bonds (distance) C4'-P energy: -129.334 bonds (distance) P-C4' energy: -149.761 flat angles C4'-P-C4' energy: -128.885 flat angles P-C4'-P energy: -73.170 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -713.149097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.149097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.149097 (E_RNA) where: Base-Base interactions energy: -284.597 where: short stacking energy: -221.384 Base-Backbone interact. energy: 12.972 local terms energy: -441.524597 where: bonds (distance) C4'-P energy: -132.397 bonds (distance) P-C4' energy: -134.817 flat angles C4'-P-C4' energy: -120.941 flat angles P-C4'-P energy: -61.122 tors. eta vs tors. theta energy: 7.752 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: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -553.107940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.107940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.107940 (E_RNA) where: Base-Base interactions energy: -205.664 where: short stacking energy: -176.619 Base-Backbone interact. energy: 5.190 local terms energy: -352.634205 where: bonds (distance) C4'-P energy: -108.760 bonds (distance) P-C4' energy: -135.929 flat angles C4'-P-C4' energy: -72.364 flat angles P-C4'-P energy: -62.202 tors. eta vs tors. theta energy: 26.621 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: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2249.358881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.358881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.358881 (E_RNA) where: Base-Base interactions energy: -1445.625 where: short stacking energy: -650.496 Base-Backbone interact. energy: -6.473 local terms energy: -797.261295 where: bonds (distance) C4'-P energy: -162.130 bonds (distance) P-C4' energy: -164.677 flat angles C4'-P-C4' energy: -178.673 flat angles P-C4'-P energy: -118.113 tors. eta vs tors. theta energy: -173.668 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: 7 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -1972.013511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.013511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.013511 (E_RNA) where: Base-Base interactions energy: -1205.749 where: short stacking energy: -596.091 Base-Backbone interact. energy: -1.103 local terms energy: -765.161435 where: bonds (distance) C4'-P energy: -170.268 bonds (distance) P-C4' energy: -161.170 flat angles C4'-P-C4' energy: -166.301 flat angles P-C4'-P energy: -100.197 tors. eta vs tors. theta energy: -167.225 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: 8 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -1650.951839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.951839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.951839 (E_RNA) where: Base-Base interactions energy: -934.069 where: short stacking energy: -494.116 Base-Backbone interact. energy: -1.518 local terms energy: -715.364543 where: bonds (distance) C4'-P energy: -163.107 bonds (distance) P-C4' energy: -143.858 flat angles C4'-P-C4' energy: -156.843 flat angles P-C4'-P energy: -120.874 tors. eta vs tors. theta energy: -130.683 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: 1 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -1440.100954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.100954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.100954 (E_RNA) where: Base-Base interactions energy: -810.764 where: short stacking energy: -503.103 Base-Backbone interact. energy: 3.280 local terms energy: -632.616759 where: bonds (distance) C4'-P energy: -138.026 bonds (distance) P-C4' energy: -146.898 flat angles C4'-P-C4' energy: -149.521 flat angles P-C4'-P energy: -85.264 tors. eta vs tors. theta energy: -112.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -1062.622063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.622063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.622063 (E_RNA) where: Base-Base interactions energy: -530.512 where: short stacking energy: -285.069 Base-Backbone interact. energy: -1.135 local terms energy: -530.974275 where: bonds (distance) C4'-P energy: -126.576 bonds (distance) P-C4' energy: -129.554 flat angles C4'-P-C4' energy: -164.433 flat angles P-C4'-P energy: -79.530 tors. eta vs tors. theta energy: -30.882 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: 3 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -916.006075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.006075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.006075 (E_RNA) where: Base-Base interactions energy: -424.153 where: short stacking energy: -285.428 Base-Backbone interact. energy: 4.359 local terms energy: -496.212505 where: bonds (distance) C4'-P energy: -141.597 bonds (distance) P-C4' energy: -137.664 flat angles C4'-P-C4' energy: -111.240 flat angles P-C4'-P energy: -91.557 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -727.598848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.598848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.598848 (E_RNA) where: Base-Base interactions energy: -279.587 where: short stacking energy: -214.750 Base-Backbone interact. energy: 1.746 local terms energy: -449.757820 where: bonds (distance) C4'-P energy: -124.031 bonds (distance) P-C4' energy: -150.489 flat angles C4'-P-C4' energy: -109.262 flat angles P-C4'-P energy: -65.399 tors. eta vs tors. theta energy: -0.576 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: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -575.384766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.384766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.384766 (E_RNA) where: Base-Base interactions energy: -202.435 where: short stacking energy: -151.887 Base-Backbone interact. energy: 1.080 local terms energy: -374.029912 where: bonds (distance) C4'-P energy: -121.636 bonds (distance) P-C4' energy: -139.537 flat angles C4'-P-C4' energy: -100.667 flat angles P-C4'-P energy: -52.297 tors. eta vs tors. theta energy: 40.108 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: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2264.762980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.762980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.762980 (E_RNA) where: Base-Base interactions energy: -1485.713 where: short stacking energy: -669.009 Base-Backbone interact. energy: -5.153 local terms energy: -773.896192 where: bonds (distance) C4'-P energy: -145.344 bonds (distance) P-C4' energy: -161.560 flat angles C4'-P-C4' energy: -170.651 flat angles P-C4'-P energy: -120.990 tors. eta vs tors. theta energy: -175.350 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: 7 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -1951.015504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.015504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.015504 (E_RNA) where: Base-Base interactions energy: -1212.719 where: short stacking energy: -589.076 Base-Backbone interact. energy: -1.868 local terms energy: -736.428753 where: bonds (distance) C4'-P energy: -147.249 bonds (distance) P-C4' energy: -169.610 flat angles C4'-P-C4' energy: -159.836 flat angles P-C4'-P energy: -109.272 tors. eta vs tors. theta energy: -150.462 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: 8 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -1705.985534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.985534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.985534 (E_RNA) where: Base-Base interactions energy: -965.928 where: short stacking energy: -523.470 Base-Backbone interact. energy: 1.954 local terms energy: -742.011743 where: bonds (distance) C4'-P energy: -159.125 bonds (distance) P-C4' energy: -160.725 flat angles C4'-P-C4' energy: -168.674 flat angles P-C4'-P energy: -109.738 tors. eta vs tors. theta energy: -143.749 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: 1 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -1409.025181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.025181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.025181 (E_RNA) where: Base-Base interactions energy: -804.220 where: short stacking energy: -492.719 Base-Backbone interact. energy: -2.561 local terms energy: -602.244772 where: bonds (distance) C4'-P energy: -132.588 bonds (distance) P-C4' energy: -131.485 flat angles C4'-P-C4' energy: -161.395 flat angles P-C4'-P energy: -79.333 tors. eta vs tors. theta energy: -97.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -1024.894407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.894407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.894407 (E_RNA) where: Base-Base interactions energy: -483.357 where: short stacking energy: -288.820 Base-Backbone interact. energy: 2.196 local terms energy: -543.733803 where: bonds (distance) C4'-P energy: -155.797 bonds (distance) P-C4' energy: -136.646 flat angles C4'-P-C4' energy: -141.733 flat angles P-C4'-P energy: -85.770 tors. eta vs tors. theta energy: -23.788 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: 3 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -893.497597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.497597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.497597 (E_RNA) where: Base-Base interactions energy: -454.821 where: short stacking energy: -288.091 Base-Backbone interact. energy: 1.711 local terms energy: -440.387118 where: bonds (distance) C4'-P energy: -135.407 bonds (distance) P-C4' energy: -131.635 flat angles C4'-P-C4' energy: -121.380 flat angles P-C4'-P energy: -61.522 tors. eta vs tors. theta energy: 9.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -705.437925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.437925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.437925 (E_RNA) where: Base-Base interactions energy: -267.834 where: short stacking energy: -210.693 Base-Backbone interact. energy: 1.437 local terms energy: -439.041115 where: bonds (distance) C4'-P energy: -129.504 bonds (distance) P-C4' energy: -122.166 flat angles C4'-P-C4' energy: -128.886 flat angles P-C4'-P energy: -73.463 tors. eta vs tors. theta energy: 14.978 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: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -573.392341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.392341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.392341 (E_RNA) where: Base-Base interactions energy: -197.846 where: short stacking energy: -164.369 Base-Backbone interact. energy: 1.927 local terms energy: -377.473443 where: bonds (distance) C4'-P energy: -114.347 bonds (distance) P-C4' energy: -126.812 flat angles C4'-P-C4' energy: -106.230 flat angles P-C4'-P energy: -68.375 tors. eta vs tors. theta energy: 38.290 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: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2198.365638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.365638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.365638 (E_RNA) where: Base-Base interactions energy: -1454.753 where: short stacking energy: -634.483 Base-Backbone interact. energy: 1.866 local terms energy: -745.478701 where: bonds (distance) C4'-P energy: -152.711 bonds (distance) P-C4' energy: -164.678 flat angles C4'-P-C4' energy: -163.073 flat angles P-C4'-P energy: -98.047 tors. eta vs tors. theta energy: -166.970 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: 7 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -1904.495415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.495415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.495415 (E_RNA) where: Base-Base interactions energy: -1204.233 where: short stacking energy: -598.429 Base-Backbone interact. energy: -1.338 local terms energy: -698.925223 where: bonds (distance) C4'-P energy: -138.030 bonds (distance) P-C4' energy: -165.712 flat angles C4'-P-C4' energy: -143.535 flat angles P-C4'-P energy: -112.350 tors. eta vs tors. theta energy: -139.298 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: 8 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -1656.371387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.371387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.371387 (E_RNA) where: Base-Base interactions energy: -964.446 where: short stacking energy: -524.792 Base-Backbone interact. energy: -0.993 local terms energy: -690.932534 where: bonds (distance) C4'-P energy: -127.903 bonds (distance) P-C4' energy: -164.623 flat angles C4'-P-C4' energy: -166.169 flat angles P-C4'-P energy: -106.880 tors. eta vs tors. theta energy: -125.358 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: 1 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -1379.698983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.698983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.698983 (E_RNA) where: Base-Base interactions energy: -784.673 where: short stacking energy: -454.080 Base-Backbone interact. energy: 4.776 local terms energy: -599.801765 where: bonds (distance) C4'-P energy: -120.234 bonds (distance) P-C4' energy: -143.978 flat angles C4'-P-C4' energy: -150.529 flat angles P-C4'-P energy: -92.371 tors. eta vs tors. theta energy: -92.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -1077.279371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.279371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.279371 (E_RNA) where: Base-Base interactions energy: -535.193 where: short stacking energy: -316.280 Base-Backbone interact. energy: -1.049 local terms energy: -541.037209 where: bonds (distance) C4'-P energy: -136.386 bonds (distance) P-C4' energy: -154.966 flat angles C4'-P-C4' energy: -133.906 flat angles P-C4'-P energy: -64.173 tors. eta vs tors. theta energy: -51.607 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: 3 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -871.697468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.697468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.697468 (E_RNA) where: Base-Base interactions energy: -393.494 where: short stacking energy: -246.624 Base-Backbone interact. energy: -3.675 local terms energy: -474.528700 where: bonds (distance) C4'-P energy: -144.015 bonds (distance) P-C4' energy: -132.088 flat angles C4'-P-C4' energy: -143.120 flat angles P-C4'-P energy: -60.010 tors. eta vs tors. theta energy: 4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -740.522456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.522456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.522456 (E_RNA) where: Base-Base interactions energy: -299.239 where: short stacking energy: -196.035 Base-Backbone interact. energy: -3.411 local terms energy: -437.873309 where: bonds (distance) C4'-P energy: -116.269 bonds (distance) P-C4' energy: -158.030 flat angles C4'-P-C4' energy: -120.732 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: 2.857 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: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -528.921522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.921522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.921522 (E_RNA) where: Base-Base interactions energy: -171.099 where: short stacking energy: -145.849 Base-Backbone interact. energy: 2.910 local terms energy: -360.732779 where: bonds (distance) C4'-P energy: -138.786 bonds (distance) P-C4' energy: -109.803 flat angles C4'-P-C4' energy: -104.143 flat angles P-C4'-P energy: -54.399 tors. eta vs tors. theta energy: 46.398 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: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2194.922033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.922033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.922033 (E_RNA) where: Base-Base interactions energy: -1415.572 where: short stacking energy: -614.855 Base-Backbone interact. energy: -0.573 local terms energy: -778.776482 where: bonds (distance) C4'-P energy: -168.510 bonds (distance) P-C4' energy: -161.899 flat angles C4'-P-C4' energy: -168.095 flat angles P-C4'-P energy: -116.635 tors. eta vs tors. theta energy: -163.638 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: 7 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -1978.268310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.268310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.268310 (E_RNA) where: Base-Base interactions energy: -1228.070 where: short stacking energy: -592.197 Base-Backbone interact. energy: -3.645 local terms energy: -746.552640 where: bonds (distance) C4'-P energy: -157.394 bonds (distance) P-C4' energy: -159.758 flat angles C4'-P-C4' energy: -169.113 flat angles P-C4'-P energy: -104.540 tors. eta vs tors. theta energy: -155.748 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: 8 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -1639.690025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.690025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.690025 (E_RNA) where: Base-Base interactions energy: -959.891 where: short stacking energy: -531.554 Base-Backbone interact. energy: -3.312 local terms energy: -676.487258 where: bonds (distance) C4'-P energy: -147.634 bonds (distance) P-C4' energy: -158.900 flat angles C4'-P-C4' energy: -144.400 flat angles P-C4'-P energy: -95.242 tors. eta vs tors. theta energy: -130.311 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: 1 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -1305.518537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.518537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.518537 (E_RNA) where: Base-Base interactions energy: -704.619 where: short stacking energy: -406.607 Base-Backbone interact. energy: 0.556 local terms energy: -601.455522 where: bonds (distance) C4'-P energy: -133.295 bonds (distance) P-C4' energy: -152.812 flat angles C4'-P-C4' energy: -145.851 flat angles P-C4'-P energy: -101.723 tors. eta vs tors. theta energy: -67.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -1124.192030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.192030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.192030 (E_RNA) where: Base-Base interactions energy: -550.850 where: short stacking energy: -316.237 Base-Backbone interact. energy: -1.496 local terms energy: -571.846353 where: bonds (distance) C4'-P energy: -148.486 bonds (distance) P-C4' energy: -149.706 flat angles C4'-P-C4' energy: -135.235 flat angles P-C4'-P energy: -86.411 tors. eta vs tors. theta energy: -52.008 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: 3 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -895.603608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.603608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.603608 (E_RNA) where: Base-Base interactions energy: -420.440 where: short stacking energy: -231.707 Base-Backbone interact. energy: -1.843 local terms energy: -473.320490 where: bonds (distance) C4'-P energy: -137.231 bonds (distance) P-C4' energy: -143.498 flat angles C4'-P-C4' energy: -129.787 flat angles P-C4'-P energy: -69.610 tors. eta vs tors. theta energy: 6.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -718.607817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.607817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.607817 (E_RNA) where: Base-Base interactions energy: -313.404 where: short stacking energy: -187.941 Base-Backbone interact. energy: -2.824 local terms energy: -402.379391 where: bonds (distance) C4'-P energy: -130.903 bonds (distance) P-C4' energy: -139.375 flat angles C4'-P-C4' energy: -97.716 flat angles P-C4'-P energy: -59.644 tors. eta vs tors. theta energy: 25.259 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: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -506.751250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.751250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.751250 (E_RNA) where: Base-Base interactions energy: -157.629 where: short stacking energy: -144.736 Base-Backbone interact. energy: -0.685 local terms energy: -348.436819 where: bonds (distance) C4'-P energy: -139.588 bonds (distance) P-C4' energy: -114.873 flat angles C4'-P-C4' energy: -91.229 flat angles P-C4'-P energy: -52.156 tors. eta vs tors. theta energy: 49.409 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: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2277.549391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.549391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.549391 (E_RNA) where: Base-Base interactions energy: -1480.914 where: short stacking energy: -659.808 Base-Backbone interact. energy: -1.605 local terms energy: -795.030605 where: bonds (distance) C4'-P energy: -162.812 bonds (distance) P-C4' energy: -171.641 flat angles C4'-P-C4' energy: -179.207 flat angles P-C4'-P energy: -102.133 tors. eta vs tors. theta energy: -179.238 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: 7 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -1975.654026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.654026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.654026 (E_RNA) where: Base-Base interactions energy: -1224.993 where: short stacking energy: -612.284 Base-Backbone interact. energy: -4.302 local terms energy: -746.358765 where: bonds (distance) C4'-P energy: -158.452 bonds (distance) P-C4' energy: -170.919 flat angles C4'-P-C4' energy: -165.982 flat angles P-C4'-P energy: -101.001 tors. eta vs tors. theta energy: -150.005 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: 8 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -1648.891277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.891277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.891277 (E_RNA) where: Base-Base interactions energy: -929.579 where: short stacking energy: -520.917 Base-Backbone interact. energy: 1.156 local terms energy: -720.468370 where: bonds (distance) C4'-P energy: -150.379 bonds (distance) P-C4' energy: -164.379 flat angles C4'-P-C4' energy: -169.202 flat angles P-C4'-P energy: -102.796 tors. eta vs tors. theta energy: -133.712 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: 1 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -1316.042306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.042306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.042306 (E_RNA) where: Base-Base interactions energy: -708.904 where: short stacking energy: -431.681 Base-Backbone interact. energy: 0.311 local terms energy: -607.449374 where: bonds (distance) C4'-P energy: -146.295 bonds (distance) P-C4' energy: -156.173 flat angles C4'-P-C4' energy: -150.656 flat angles P-C4'-P energy: -67.347 tors. eta vs tors. theta energy: -86.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -1165.870072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.870072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.870072 (E_RNA) where: Base-Base interactions energy: -635.635 where: short stacking energy: -331.219 Base-Backbone interact. energy: 1.267 local terms energy: -531.501425 where: bonds (distance) C4'-P energy: -136.182 bonds (distance) P-C4' energy: -148.996 flat angles C4'-P-C4' energy: -117.437 flat angles P-C4'-P energy: -86.224 tors. eta vs tors. theta energy: -42.663 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: 3 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -922.634628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.634628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.634628 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -255.283 Base-Backbone interact. energy: -1.666 local terms energy: -489.545425 where: bonds (distance) C4'-P energy: -129.742 bonds (distance) P-C4' energy: -137.268 flat angles C4'-P-C4' energy: -128.421 flat angles P-C4'-P energy: -82.579 tors. eta vs tors. theta energy: -11.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -683.538839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.538839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.538839 (E_RNA) where: Base-Base interactions energy: -279.089 where: short stacking energy: -194.961 Base-Backbone interact. energy: 0.704 local terms energy: -405.153657 where: bonds (distance) C4'-P energy: -127.727 bonds (distance) P-C4' energy: -111.874 flat angles C4'-P-C4' energy: -117.951 flat angles P-C4'-P energy: -65.501 tors. eta vs tors. theta energy: 17.900 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: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -538.213541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.213541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.213541 (E_RNA) where: Base-Base interactions energy: -185.391 where: short stacking energy: -147.856 Base-Backbone interact. energy: 1.360 local terms energy: -354.182714 where: bonds (distance) C4'-P energy: -123.377 bonds (distance) P-C4' energy: -135.940 flat angles C4'-P-C4' energy: -108.801 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: 44.014 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: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2214.371183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.371183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.371183 (E_RNA) where: Base-Base interactions energy: -1437.818 where: short stacking energy: -655.106 Base-Backbone interact. energy: -3.857 local terms energy: -772.696079 where: bonds (distance) C4'-P energy: -148.267 bonds (distance) P-C4' energy: -174.969 flat angles C4'-P-C4' energy: -166.308 flat angles P-C4'-P energy: -100.912 tors. eta vs tors. theta energy: -182.241 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: 7 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -1943.081519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.081519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.081519 (E_RNA) where: Base-Base interactions energy: -1199.806 where: short stacking energy: -601.331 Base-Backbone interact. energy: -1.828 local terms energy: -741.448075 where: bonds (distance) C4'-P energy: -141.618 bonds (distance) P-C4' energy: -159.682 flat angles C4'-P-C4' energy: -171.345 flat angles P-C4'-P energy: -109.860 tors. eta vs tors. theta energy: -158.943 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: 8 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -1643.330583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.330583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.330583 (E_RNA) where: Base-Base interactions energy: -966.052 where: short stacking energy: -527.570 Base-Backbone interact. energy: 4.688 local terms energy: -681.966386 where: bonds (distance) C4'-P energy: -147.535 bonds (distance) P-C4' energy: -148.242 flat angles C4'-P-C4' energy: -159.288 flat angles P-C4'-P energy: -92.846 tors. eta vs tors. theta energy: -134.056 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: 1 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -1315.113655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.113655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.113655 (E_RNA) where: Base-Base interactions energy: -696.220 where: short stacking energy: -430.723 Base-Backbone interact. energy: 9.791 local terms energy: -628.684254 where: bonds (distance) C4'-P energy: -137.182 bonds (distance) P-C4' energy: -154.029 flat angles C4'-P-C4' energy: -161.235 flat angles P-C4'-P energy: -82.099 tors. eta vs tors. theta energy: -94.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -1141.054368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.054368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.054368 (E_RNA) where: Base-Base interactions energy: -588.000 where: short stacking energy: -344.453 Base-Backbone interact. energy: -1.477 local terms energy: -551.577405 where: bonds (distance) C4'-P energy: -128.455 bonds (distance) P-C4' energy: -146.909 flat angles C4'-P-C4' energy: -141.213 flat angles P-C4'-P energy: -91.646 tors. eta vs tors. theta energy: -43.354 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: 3 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -909.946137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.946137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.946137 (E_RNA) where: Base-Base interactions energy: -488.503 where: short stacking energy: -277.046 Base-Backbone interact. energy: 3.028 local terms energy: -424.470511 where: bonds (distance) C4'-P energy: -113.859 bonds (distance) P-C4' energy: -134.241 flat angles C4'-P-C4' energy: -107.614 flat angles P-C4'-P energy: -62.621 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -660.445466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.445466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.445466 (E_RNA) where: Base-Base interactions energy: -230.806 where: short stacking energy: -178.739 Base-Backbone interact. energy: 3.702 local terms energy: -433.340850 where: bonds (distance) C4'-P energy: -151.062 bonds (distance) P-C4' energy: -137.550 flat angles C4'-P-C4' energy: -104.173 flat angles P-C4'-P energy: -64.184 tors. eta vs tors. theta energy: 23.628 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: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -547.000515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.000515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.000515 (E_RNA) where: Base-Base interactions energy: -178.387 where: short stacking energy: -156.115 Base-Backbone interact. energy: 2.073 local terms energy: -370.686374 where: bonds (distance) C4'-P energy: -120.380 bonds (distance) P-C4' energy: -123.393 flat angles C4'-P-C4' energy: -96.176 flat angles P-C4'-P energy: -70.274 tors. eta vs tors. theta energy: 39.537 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: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2237.003818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.003818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.003818 (E_RNA) where: Base-Base interactions energy: -1463.583 where: short stacking energy: -667.662 Base-Backbone interact. energy: -3.338 local terms energy: -770.082756 where: bonds (distance) C4'-P energy: -147.382 bonds (distance) P-C4' energy: -158.010 flat angles C4'-P-C4' energy: -172.221 flat angles P-C4'-P energy: -114.398 tors. eta vs tors. theta energy: -178.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -1917.123923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.123923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.123923 (E_RNA) where: Base-Base interactions energy: -1195.775 where: short stacking energy: -574.069 Base-Backbone interact. energy: -4.578 local terms energy: -716.770573 where: bonds (distance) C4'-P energy: -147.648 bonds (distance) P-C4' energy: -153.800 flat angles C4'-P-C4' energy: -156.270 flat angles P-C4'-P energy: -110.238 tors. eta vs tors. theta energy: -148.815 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: 8 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -1609.322046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.322046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.322046 (E_RNA) where: Base-Base interactions energy: -930.363 where: short stacking energy: -520.906 Base-Backbone interact. energy: -3.223 local terms energy: -675.736202 where: bonds (distance) C4'-P energy: -141.988 bonds (distance) P-C4' energy: -155.811 flat angles C4'-P-C4' energy: -166.564 flat angles P-C4'-P energy: -78.821 tors. eta vs tors. theta energy: -132.553 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: 1 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -1298.973150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.973150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.973150 (E_RNA) where: Base-Base interactions energy: -682.457 where: short stacking energy: -410.160 Base-Backbone interact. energy: -1.279 local terms energy: -615.237311 where: bonds (distance) C4'-P energy: -124.845 bonds (distance) P-C4' energy: -161.875 flat angles C4'-P-C4' energy: -131.360 flat angles P-C4'-P energy: -104.462 tors. eta vs tors. theta energy: -92.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -1107.887837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.887837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.887837 (E_RNA) where: Base-Base interactions energy: -552.946 where: short stacking energy: -331.293 Base-Backbone interact. energy: 0.208 local terms energy: -555.150488 where: bonds (distance) C4'-P energy: -121.780 bonds (distance) P-C4' energy: -145.579 flat angles C4'-P-C4' energy: -141.038 flat angles P-C4'-P energy: -97.322 tors. eta vs tors. theta energy: -49.432 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: 3 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -893.724997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.724997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.724997 (E_RNA) where: Base-Base interactions energy: -395.146 where: short stacking energy: -236.582 Base-Backbone interact. energy: 3.690 local terms energy: -502.268437 where: bonds (distance) C4'-P energy: -164.064 bonds (distance) P-C4' energy: -142.507 flat angles C4'-P-C4' energy: -111.311 flat angles P-C4'-P energy: -71.487 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -652.517268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.517268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.517268 (E_RNA) where: Base-Base interactions energy: -227.611 where: short stacking energy: -158.246 Base-Backbone interact. energy: -2.511 local terms energy: -422.395974 where: bonds (distance) C4'-P energy: -139.631 bonds (distance) P-C4' energy: -125.596 flat angles C4'-P-C4' energy: -141.503 flat angles P-C4'-P energy: -55.266 tors. eta vs tors. theta energy: 39.600 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: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -555.153109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.153109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.153109 (E_RNA) where: Base-Base interactions energy: -176.291 where: short stacking energy: -158.151 Base-Backbone interact. energy: -2.128 local terms energy: -376.733476 where: bonds (distance) C4'-P energy: -116.418 bonds (distance) P-C4' energy: -121.479 flat angles C4'-P-C4' energy: -114.285 flat angles P-C4'-P energy: -64.681 tors. eta vs tors. theta energy: 40.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2202.184207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.184207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.184207 (E_RNA) where: Base-Base interactions energy: -1444.405 where: short stacking energy: -619.747 Base-Backbone interact. energy: -1.835 local terms energy: -755.944985 where: bonds (distance) C4'-P energy: -163.948 bonds (distance) P-C4' energy: -151.447 flat angles C4'-P-C4' energy: -173.874 flat angles P-C4'-P energy: -112.413 tors. eta vs tors. theta energy: -154.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -1882.631579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.631579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.631579 (E_RNA) where: Base-Base interactions energy: -1148.159 where: short stacking energy: -561.021 Base-Backbone interact. energy: 0.992 local terms energy: -735.464596 where: bonds (distance) C4'-P energy: -145.763 bonds (distance) P-C4' energy: -167.402 flat angles C4'-P-C4' energy: -174.904 flat angles P-C4'-P energy: -115.392 tors. eta vs tors. theta energy: -132.003 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: 8 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -1635.277873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.277873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.277873 (E_RNA) where: Base-Base interactions energy: -939.214 where: short stacking energy: -514.162 Base-Backbone interact. energy: -2.103 local terms energy: -693.960791 where: bonds (distance) C4'-P energy: -146.547 bonds (distance) P-C4' energy: -158.394 flat angles C4'-P-C4' energy: -160.456 flat angles P-C4'-P energy: -97.979 tors. eta vs tors. theta energy: -130.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -1345.922320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.922320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.922320 (E_RNA) where: Base-Base interactions energy: -738.048 where: short stacking energy: -436.431 Base-Backbone interact. energy: 0.279 local terms energy: -608.153181 where: bonds (distance) C4'-P energy: -128.403 bonds (distance) P-C4' energy: -144.883 flat angles C4'-P-C4' energy: -154.171 flat angles P-C4'-P energy: -89.366 tors. eta vs tors. theta energy: -91.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -1085.968019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.968019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.968019 (E_RNA) where: Base-Base interactions energy: -546.710 where: short stacking energy: -310.777 Base-Backbone interact. energy: -0.010 local terms energy: -539.247635 where: bonds (distance) C4'-P energy: -130.186 bonds (distance) P-C4' energy: -117.684 flat angles C4'-P-C4' energy: -141.210 flat angles P-C4'-P energy: -107.503 tors. eta vs tors. theta energy: -42.665 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: 3 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -878.077895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.077895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.077895 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -278.876 Base-Backbone interact. energy: 1.396 local terms energy: -463.640782 where: bonds (distance) C4'-P energy: -132.870 bonds (distance) P-C4' energy: -139.266 flat angles C4'-P-C4' energy: -114.334 flat angles P-C4'-P energy: -62.862 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -684.119567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.119567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.119567 (E_RNA) where: Base-Base interactions energy: -287.311 where: short stacking energy: -208.824 Base-Backbone interact. energy: 3.325 local terms energy: -400.133234 where: bonds (distance) C4'-P energy: -142.653 bonds (distance) P-C4' energy: -124.668 flat angles C4'-P-C4' energy: -108.718 flat angles P-C4'-P energy: -67.141 tors. eta vs tors. theta energy: 43.047 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: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -629.510592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.510592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.510592 (E_RNA) where: Base-Base interactions energy: -238.482 where: short stacking energy: -184.651 Base-Backbone interact. energy: -2.146 local terms energy: -388.882685 where: bonds (distance) C4'-P energy: -119.585 bonds (distance) P-C4' energy: -115.136 flat angles C4'-P-C4' energy: -93.624 flat angles P-C4'-P energy: -75.203 tors. eta vs tors. theta energy: 14.665 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: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2251.039409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.039409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.039409 (E_RNA) where: Base-Base interactions energy: -1471.836 where: short stacking energy: -661.204 Base-Backbone interact. energy: -4.376 local terms energy: -774.827285 where: bonds (distance) C4'-P energy: -172.736 bonds (distance) P-C4' energy: -148.444 flat angles C4'-P-C4' energy: -166.230 flat angles P-C4'-P energy: -113.264 tors. eta vs tors. theta energy: -174.153 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: 7 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -1952.785166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.785166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.785166 (E_RNA) where: Base-Base interactions energy: -1230.872 where: short stacking energy: -592.109 Base-Backbone interact. energy: -4.876 local terms energy: -717.036370 where: bonds (distance) C4'-P energy: -144.257 bonds (distance) P-C4' energy: -173.175 flat angles C4'-P-C4' energy: -168.522 flat angles P-C4'-P energy: -91.874 tors. eta vs tors. theta energy: -139.207 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: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -1575.406567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.406567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.406567 (E_RNA) where: Base-Base interactions energy: -932.020 where: short stacking energy: -509.070 Base-Backbone interact. energy: 1.787 local terms energy: -645.174060 where: bonds (distance) C4'-P energy: -157.892 bonds (distance) P-C4' energy: -154.142 flat angles C4'-P-C4' energy: -145.720 flat angles P-C4'-P energy: -71.749 tors. eta vs tors. theta energy: -115.672 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: 1 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -1373.349263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.349263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.349263 (E_RNA) where: Base-Base interactions energy: -771.468 where: short stacking energy: -452.947 Base-Backbone interact. energy: 1.195 local terms energy: -603.076525 where: bonds (distance) C4'-P energy: -144.594 bonds (distance) P-C4' energy: -141.549 flat angles C4'-P-C4' energy: -137.555 flat angles P-C4'-P energy: -84.826 tors. eta vs tors. theta energy: -94.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -1056.613147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.613147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.613147 (E_RNA) where: Base-Base interactions energy: -539.605 where: short stacking energy: -333.196 Base-Backbone interact. energy: 2.845 local terms energy: -519.852524 where: bonds (distance) C4'-P energy: -121.511 bonds (distance) P-C4' energy: -139.806 flat angles C4'-P-C4' energy: -134.024 flat angles P-C4'-P energy: -87.908 tors. eta vs tors. theta energy: -36.603 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: 3 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -917.375168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.375168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.375168 (E_RNA) where: Base-Base interactions energy: -434.355 where: short stacking energy: -274.970 Base-Backbone interact. energy: -4.093 local terms energy: -478.927114 where: bonds (distance) C4'-P energy: -150.360 bonds (distance) P-C4' energy: -127.274 flat angles C4'-P-C4' energy: -125.427 flat angles P-C4'-P energy: -69.007 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -697.516732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.516732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.516732 (E_RNA) where: Base-Base interactions energy: -266.811 where: short stacking energy: -199.092 Base-Backbone interact. energy: 4.593 local terms energy: -435.298452 where: bonds (distance) C4'-P energy: -126.355 bonds (distance) P-C4' energy: -129.354 flat angles C4'-P-C4' energy: -130.298 flat angles P-C4'-P energy: -70.305 tors. eta vs tors. theta energy: 21.013 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: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -597.258877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.258877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.258877 (E_RNA) where: Base-Base interactions energy: -233.818 where: short stacking energy: -170.238 Base-Backbone interact. energy: -3.094 local terms energy: -360.347007 where: bonds (distance) C4'-P energy: -144.117 bonds (distance) P-C4' energy: -116.919 flat angles C4'-P-C4' energy: -89.041 flat angles P-C4'-P energy: -52.324 tors. eta vs tors. theta energy: 42.054 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: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2244.095394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.095394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.095394 (E_RNA) where: Base-Base interactions energy: -1464.846 where: short stacking energy: -677.909 Base-Backbone interact. energy: 4.515 local terms energy: -783.764690 where: bonds (distance) C4'-P energy: -155.547 bonds (distance) P-C4' energy: -153.508 flat angles C4'-P-C4' energy: -179.822 flat angles P-C4'-P energy: -109.339 tors. eta vs tors. theta energy: -185.549 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: 7 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -1933.160021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.160021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.160021 (E_RNA) where: Base-Base interactions energy: -1188.567 where: short stacking energy: -617.263 Base-Backbone interact. energy: -3.828 local terms energy: -740.764879 where: bonds (distance) C4'-P energy: -149.375 bonds (distance) P-C4' energy: -159.950 flat angles C4'-P-C4' energy: -172.679 flat angles P-C4'-P energy: -107.007 tors. eta vs tors. theta energy: -151.753 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: 8 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -1556.649972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.649972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.649972 (E_RNA) where: Base-Base interactions energy: -884.222 where: short stacking energy: -493.691 Base-Backbone interact. energy: -2.842 local terms energy: -669.586183 where: bonds (distance) C4'-P energy: -159.222 bonds (distance) P-C4' energy: -167.612 flat angles C4'-P-C4' energy: -152.076 flat angles P-C4'-P energy: -79.443 tors. eta vs tors. theta energy: -111.233 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: 1 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -1375.416533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.416533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.416533 (E_RNA) where: Base-Base interactions energy: -743.926 where: short stacking energy: -437.403 Base-Backbone interact. energy: -4.624 local terms energy: -626.866572 where: bonds (distance) C4'-P energy: -151.272 bonds (distance) P-C4' energy: -152.226 flat angles C4'-P-C4' energy: -141.096 flat angles P-C4'-P energy: -95.853 tors. eta vs tors. theta energy: -86.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -1106.247836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.247836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.247836 (E_RNA) where: Base-Base interactions energy: -592.376 where: short stacking energy: -335.707 Base-Backbone interact. energy: -2.663 local terms energy: -511.208331 where: bonds (distance) C4'-P energy: -134.439 bonds (distance) P-C4' energy: -137.948 flat angles C4'-P-C4' energy: -133.522 flat angles P-C4'-P energy: -61.142 tors. eta vs tors. theta energy: -44.157 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: 3 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -883.783053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.783053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.783053 (E_RNA) where: Base-Base interactions energy: -420.822 where: short stacking energy: -258.137 Base-Backbone interact. energy: 1.431 local terms energy: -464.391230 where: bonds (distance) C4'-P energy: -140.140 bonds (distance) P-C4' energy: -129.220 flat angles C4'-P-C4' energy: -106.273 flat angles P-C4'-P energy: -85.622 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -670.987324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.987324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.987324 (E_RNA) where: Base-Base interactions energy: -267.871 where: short stacking energy: -210.943 Base-Backbone interact. energy: 4.620 local terms energy: -407.736424 where: bonds (distance) C4'-P energy: -130.748 bonds (distance) P-C4' energy: -139.972 flat angles C4'-P-C4' energy: -122.019 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: 25.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -572.368846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.368846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.368846 (E_RNA) where: Base-Base interactions energy: -195.666 where: short stacking energy: -140.297 Base-Backbone interact. energy: 2.839 local terms energy: -379.542438 where: bonds (distance) C4'-P energy: -135.275 bonds (distance) P-C4' energy: -139.366 flat angles C4'-P-C4' energy: -102.063 flat angles P-C4'-P energy: -54.902 tors. eta vs tors. theta energy: 52.064 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: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2243.992073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.992073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.992073 (E_RNA) where: Base-Base interactions energy: -1459.695 where: short stacking energy: -673.020 Base-Backbone interact. energy: -2.394 local terms energy: -781.903525 where: bonds (distance) C4'-P energy: -162.558 bonds (distance) P-C4' energy: -154.296 flat angles C4'-P-C4' energy: -175.446 flat angles P-C4'-P energy: -110.097 tors. eta vs tors. theta energy: -179.506 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: 7 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -1968.930728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.930728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.930728 (E_RNA) where: Base-Base interactions energy: -1222.516 where: short stacking energy: -604.336 Base-Backbone interact. energy: -1.621 local terms energy: -744.794481 where: bonds (distance) C4'-P energy: -152.570 bonds (distance) P-C4' energy: -161.539 flat angles C4'-P-C4' energy: -169.566 flat angles P-C4'-P energy: -107.921 tors. eta vs tors. theta energy: -153.199 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: 8 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -1568.788085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.788085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.788085 (E_RNA) where: Base-Base interactions energy: -905.442 where: short stacking energy: -488.121 Base-Backbone interact. energy: -2.921 local terms energy: -660.425573 where: bonds (distance) C4'-P energy: -129.975 bonds (distance) P-C4' energy: -140.278 flat angles C4'-P-C4' energy: -173.268 flat angles P-C4'-P energy: -99.356 tors. eta vs tors. theta energy: -117.548 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: 1 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -1358.314589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.314589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.314589 (E_RNA) where: Base-Base interactions energy: -757.044 where: short stacking energy: -414.543 Base-Backbone interact. energy: 0.815 local terms energy: -602.085406 where: bonds (distance) C4'-P energy: -145.876 bonds (distance) P-C4' energy: -150.256 flat angles C4'-P-C4' energy: -143.435 flat angles P-C4'-P energy: -86.257 tors. eta vs tors. theta energy: -76.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -1165.868279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.868279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.868279 (E_RNA) where: Base-Base interactions energy: -618.772 where: short stacking energy: -349.399 Base-Backbone interact. energy: 4.457 local terms energy: -551.553586 where: bonds (distance) C4'-P energy: -145.815 bonds (distance) P-C4' energy: -157.592 flat angles C4'-P-C4' energy: -157.455 flat angles P-C4'-P energy: -66.385 tors. eta vs tors. theta energy: -24.306 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: 3 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -894.205634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.205634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.205634 (E_RNA) where: Base-Base interactions energy: -418.839 where: short stacking energy: -252.771 Base-Backbone interact. energy: 2.440 local terms energy: -477.806494 where: bonds (distance) C4'-P energy: -136.726 bonds (distance) P-C4' energy: -137.095 flat angles C4'-P-C4' energy: -114.574 flat angles P-C4'-P energy: -76.540 tors. eta vs tors. theta energy: -12.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -709.834808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.834808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.834808 (E_RNA) where: Base-Base interactions energy: -283.066 where: short stacking energy: -223.544 Base-Backbone interact. energy: 2.925 local terms energy: -429.692926 where: bonds (distance) C4'-P energy: -141.254 bonds (distance) P-C4' energy: -140.799 flat angles C4'-P-C4' energy: -90.070 flat angles P-C4'-P energy: -72.333 tors. eta vs tors. theta energy: 14.762 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: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -568.406042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.406042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.406042 (E_RNA) where: Base-Base interactions energy: -193.458 where: short stacking energy: -133.612 Base-Backbone interact. energy: 6.123 local terms energy: -381.070899 where: bonds (distance) C4'-P energy: -122.751 bonds (distance) P-C4' energy: -134.559 flat angles C4'-P-C4' energy: -94.358 flat angles P-C4'-P energy: -79.636 tors. eta vs tors. theta energy: 50.234 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: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2239.524937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.524937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.524937 (E_RNA) where: Base-Base interactions energy: -1479.192 where: short stacking energy: -657.182 Base-Backbone interact. energy: 0.815 local terms energy: -761.147631 where: bonds (distance) C4'-P energy: -153.094 bonds (distance) P-C4' energy: -162.777 flat angles C4'-P-C4' energy: -166.635 flat angles P-C4'-P energy: -109.392 tors. eta vs tors. theta energy: -169.249 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: 7 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -1961.438586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.438586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.438586 (E_RNA) where: Base-Base interactions energy: -1256.508 where: short stacking energy: -633.212 Base-Backbone interact. energy: -2.028 local terms energy: -702.903222 where: bonds (distance) C4'-P energy: -139.093 bonds (distance) P-C4' energy: -150.053 flat angles C4'-P-C4' energy: -151.678 flat angles P-C4'-P energy: -108.482 tors. eta vs tors. theta energy: -153.597 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: 8 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -1572.586889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.586889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.586889 (E_RNA) where: Base-Base interactions energy: -903.835 where: short stacking energy: -486.200 Base-Backbone interact. energy: -2.278 local terms energy: -666.473537 where: bonds (distance) C4'-P energy: -157.746 bonds (distance) P-C4' energy: -155.379 flat angles C4'-P-C4' energy: -151.141 flat angles P-C4'-P energy: -84.152 tors. eta vs tors. theta energy: -118.055 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: 1 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -1378.753789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.753789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.753789 (E_RNA) where: Base-Base interactions energy: -766.671 where: short stacking energy: -441.484 Base-Backbone interact. energy: -2.464 local terms energy: -609.618841 where: bonds (distance) C4'-P energy: -147.087 bonds (distance) P-C4' energy: -157.994 flat angles C4'-P-C4' energy: -156.088 flat angles P-C4'-P energy: -73.465 tors. eta vs tors. theta energy: -74.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -1156.706013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.706013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.706013 (E_RNA) where: Base-Base interactions energy: -630.907 where: short stacking energy: -338.106 Base-Backbone interact. energy: -1.229 local terms energy: -524.570403 where: bonds (distance) C4'-P energy: -130.071 bonds (distance) P-C4' energy: -149.137 flat angles C4'-P-C4' energy: -123.367 flat angles P-C4'-P energy: -84.358 tors. eta vs tors. theta energy: -37.637 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: 3 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -946.141836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.141836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.141836 (E_RNA) where: Base-Base interactions energy: -461.630 where: short stacking energy: -279.657 Base-Backbone interact. energy: -2.564 local terms energy: -481.948087 where: bonds (distance) C4'-P energy: -123.453 bonds (distance) P-C4' energy: -139.756 flat angles C4'-P-C4' energy: -127.262 flat angles P-C4'-P energy: -78.639 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -709.241707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.241707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.241707 (E_RNA) where: Base-Base interactions energy: -257.306 where: short stacking energy: -186.347 Base-Backbone interact. energy: 3.086 local terms energy: -455.021849 where: bonds (distance) C4'-P energy: -130.629 bonds (distance) P-C4' energy: -161.687 flat angles C4'-P-C4' energy: -106.605 flat angles P-C4'-P energy: -62.295 tors. eta vs tors. theta energy: 6.194 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: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -573.925866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.925866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.925866 (E_RNA) where: Base-Base interactions energy: -213.792 where: short stacking energy: -165.972 Base-Backbone interact. energy: 8.633 local terms energy: -368.766662 where: bonds (distance) C4'-P energy: -114.490 bonds (distance) P-C4' energy: -143.628 flat angles C4'-P-C4' energy: -105.762 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: 34.606 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: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -2251.020098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.020098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.020098 (E_RNA) where: Base-Base interactions energy: -1468.453 where: short stacking energy: -626.519 Base-Backbone interact. energy: -3.188 local terms energy: -779.379686 where: bonds (distance) C4'-P energy: -151.623 bonds (distance) P-C4' energy: -163.042 flat angles C4'-P-C4' energy: -168.233 flat angles P-C4'-P energy: -118.394 tors. eta vs tors. theta energy: -178.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -1928.983959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.983959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.983959 (E_RNA) where: Base-Base interactions energy: -1216.702 where: short stacking energy: -595.473 Base-Backbone interact. energy: -4.360 local terms energy: -707.922534 where: bonds (distance) C4'-P energy: -139.017 bonds (distance) P-C4' energy: -161.119 flat angles C4'-P-C4' energy: -161.102 flat angles P-C4'-P energy: -90.598 tors. eta vs tors. theta energy: -156.086 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: 8 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -1579.436647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.436647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.436647 (E_RNA) where: Base-Base interactions energy: -907.391 where: short stacking energy: -482.233 Base-Backbone interact. energy: -0.745 local terms energy: -671.300558 where: bonds (distance) C4'-P energy: -156.994 bonds (distance) P-C4' energy: -144.638 flat angles C4'-P-C4' energy: -153.846 flat angles P-C4'-P energy: -109.043 tors. eta vs tors. theta energy: -106.779 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: 1 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -1364.284858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.284858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.284858 (E_RNA) where: Base-Base interactions energy: -730.213 where: short stacking energy: -424.248 Base-Backbone interact. energy: -2.760 local terms energy: -631.311862 where: bonds (distance) C4'-P energy: -133.953 bonds (distance) P-C4' energy: -148.589 flat angles C4'-P-C4' energy: -148.134 flat angles P-C4'-P energy: -105.423 tors. eta vs tors. theta energy: -95.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -1242.541429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.541429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.541429 (E_RNA) where: Base-Base interactions energy: -671.124 where: short stacking energy: -373.795 Base-Backbone interact. energy: -3.554 local terms energy: -567.863983 where: bonds (distance) C4'-P energy: -132.056 bonds (distance) P-C4' energy: -154.077 flat angles C4'-P-C4' energy: -135.335 flat angles P-C4'-P energy: -79.144 tors. eta vs tors. theta energy: -67.253 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: 3 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -870.953694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.953694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.953694 (E_RNA) where: Base-Base interactions energy: -425.611 where: short stacking energy: -258.561 Base-Backbone interact. energy: -1.388 local terms energy: -443.954168 where: bonds (distance) C4'-P energy: -125.168 bonds (distance) P-C4' energy: -135.608 flat angles C4'-P-C4' energy: -123.679 flat angles P-C4'-P energy: -61.008 tors. eta vs tors. theta energy: 1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -689.555781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.555781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.555781 (E_RNA) where: Base-Base interactions energy: -261.998 where: short stacking energy: -182.301 Base-Backbone interact. energy: 1.347 local terms energy: -428.904223 where: bonds (distance) C4'-P energy: -127.252 bonds (distance) P-C4' energy: -135.284 flat angles C4'-P-C4' energy: -90.338 flat angles P-C4'-P energy: -88.991 tors. eta vs tors. theta energy: 12.960 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: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -595.596932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.596932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.596932 (E_RNA) where: Base-Base interactions energy: -234.969 where: short stacking energy: -177.355 Base-Backbone interact. energy: 6.986 local terms energy: -367.614185 where: bonds (distance) C4'-P energy: -106.894 bonds (distance) P-C4' energy: -155.721 flat angles C4'-P-C4' energy: -105.206 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: 36.219 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: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2265.121895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.121895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.121895 (E_RNA) where: Base-Base interactions energy: -1492.968 where: short stacking energy: -666.853 Base-Backbone interact. energy: -2.068 local terms energy: -770.086068 where: bonds (distance) C4'-P energy: -167.908 bonds (distance) P-C4' energy: -152.001 flat angles C4'-P-C4' energy: -181.274 flat angles P-C4'-P energy: -105.221 tors. eta vs tors. theta energy: -163.682 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: 7 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -1888.429500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.429500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.429500 (E_RNA) where: Base-Base interactions energy: -1175.426 where: short stacking energy: -569.031 Base-Backbone interact. energy: 2.455 local terms energy: -715.458595 where: bonds (distance) C4'-P energy: -157.965 bonds (distance) P-C4' energy: -152.466 flat angles C4'-P-C4' energy: -151.814 flat angles P-C4'-P energy: -109.048 tors. eta vs tors. theta energy: -144.166 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: 8 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -1562.803313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.803313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.803313 (E_RNA) where: Base-Base interactions energy: -922.548 where: short stacking energy: -474.212 Base-Backbone interact. energy: -0.593 local terms energy: -639.661996 where: bonds (distance) C4'-P energy: -133.318 bonds (distance) P-C4' energy: -160.695 flat angles C4'-P-C4' energy: -154.111 flat angles P-C4'-P energy: -91.361 tors. eta vs tors. theta energy: -100.177 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: 1 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -1341.113544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.113544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.113544 (E_RNA) where: Base-Base interactions energy: -741.811 where: short stacking energy: -419.716 Base-Backbone interact. energy: 3.217 local terms energy: -602.519413 where: bonds (distance) C4'-P energy: -127.455 bonds (distance) P-C4' energy: -135.568 flat angles C4'-P-C4' energy: -151.767 flat angles P-C4'-P energy: -97.485 tors. eta vs tors. theta energy: -90.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -1255.806414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.806414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.806414 (E_RNA) where: Base-Base interactions energy: -688.317 where: short stacking energy: -375.012 Base-Backbone interact. energy: -1.410 local terms energy: -566.079608 where: bonds (distance) C4'-P energy: -140.882 bonds (distance) P-C4' energy: -161.574 flat angles C4'-P-C4' energy: -132.747 flat angles P-C4'-P energy: -57.731 tors. eta vs tors. theta energy: -73.147 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: 3 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -954.900959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.900959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.900959 (E_RNA) where: Base-Base interactions energy: -479.652 where: short stacking energy: -267.214 Base-Backbone interact. energy: -0.367 local terms energy: -474.881334 where: bonds (distance) C4'-P energy: -133.272 bonds (distance) P-C4' energy: -140.475 flat angles C4'-P-C4' energy: -126.943 flat angles P-C4'-P energy: -54.721 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -688.649146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.649146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.649146 (E_RNA) where: Base-Base interactions energy: -278.786 where: short stacking energy: -197.797 Base-Backbone interact. energy: -0.024 local terms energy: -409.839575 where: bonds (distance) C4'-P energy: -147.015 bonds (distance) P-C4' energy: -128.290 flat angles C4'-P-C4' energy: -100.146 flat angles P-C4'-P energy: -55.550 tors. eta vs tors. theta energy: 21.160 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: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -595.677592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.677592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.677592 (E_RNA) where: Base-Base interactions energy: -196.165 where: short stacking energy: -160.434 Base-Backbone interact. energy: 0.682 local terms energy: -400.194755 where: bonds (distance) C4'-P energy: -114.296 bonds (distance) P-C4' energy: -145.935 flat angles C4'-P-C4' energy: -128.801 flat angles P-C4'-P energy: -46.367 tors. eta vs tors. theta energy: 35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2276.495974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.495974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.495974 (E_RNA) where: Base-Base interactions energy: -1501.728 where: short stacking energy: -651.557 Base-Backbone interact. energy: -5.001 local terms energy: -769.766756 where: bonds (distance) C4'-P energy: -150.160 bonds (distance) P-C4' energy: -167.408 flat angles C4'-P-C4' energy: -175.825 flat angles P-C4'-P energy: -97.300 tors. eta vs tors. theta energy: -179.074 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: 7 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -1922.278627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.278627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.278627 (E_RNA) where: Base-Base interactions energy: -1213.235 where: short stacking energy: -581.262 Base-Backbone interact. energy: -4.921 local terms energy: -704.121966 where: bonds (distance) C4'-P energy: -136.600 bonds (distance) P-C4' energy: -152.596 flat angles C4'-P-C4' energy: -151.513 flat angles P-C4'-P energy: -101.526 tors. eta vs tors. theta energy: -161.886 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: 8 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -1656.224253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.224253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.224253 (E_RNA) where: Base-Base interactions energy: -979.879 where: short stacking energy: -540.188 Base-Backbone interact. energy: -0.288 local terms energy: -676.057012 where: bonds (distance) C4'-P energy: -138.765 bonds (distance) P-C4' energy: -161.060 flat angles C4'-P-C4' energy: -158.136 flat angles P-C4'-P energy: -101.404 tors. eta vs tors. theta energy: -116.692 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: 1 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -1326.200617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.200617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.200617 (E_RNA) where: Base-Base interactions energy: -718.048 where: short stacking energy: -414.544 Base-Backbone interact. energy: -2.642 local terms energy: -605.510904 where: bonds (distance) C4'-P energy: -149.696 bonds (distance) P-C4' energy: -150.237 flat angles C4'-P-C4' energy: -129.222 flat angles P-C4'-P energy: -95.266 tors. eta vs tors. theta energy: -81.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -1174.446514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.446514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.446514 (E_RNA) where: Base-Base interactions energy: -657.124 where: short stacking energy: -357.101 Base-Backbone interact. energy: -2.665 local terms energy: -514.657159 where: bonds (distance) C4'-P energy: -145.203 bonds (distance) P-C4' energy: -131.874 flat angles C4'-P-C4' energy: -113.937 flat angles P-C4'-P energy: -87.136 tors. eta vs tors. theta energy: -36.507 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: 3 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -965.107803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.107803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.107803 (E_RNA) where: Base-Base interactions energy: -455.775 where: short stacking energy: -251.062 Base-Backbone interact. energy: -1.390 local terms energy: -507.942785 where: bonds (distance) C4'-P energy: -144.167 bonds (distance) P-C4' energy: -153.922 flat angles C4'-P-C4' energy: -122.630 flat angles P-C4'-P energy: -75.242 tors. eta vs tors. theta energy: -11.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -657.392273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.392273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.392273 (E_RNA) where: Base-Base interactions energy: -254.427 where: short stacking energy: -174.221 Base-Backbone interact. energy: 5.700 local terms energy: -408.664674 where: bonds (distance) C4'-P energy: -112.273 bonds (distance) P-C4' energy: -115.272 flat angles C4'-P-C4' energy: -134.060 flat angles P-C4'-P energy: -76.551 tors. eta vs tors. theta energy: 29.491 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: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -608.533882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.533882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.533882 (E_RNA) where: Base-Base interactions energy: -210.411 where: short stacking energy: -156.407 Base-Backbone interact. energy: 7.869 local terms energy: -405.991513 where: bonds (distance) C4'-P energy: -139.636 bonds (distance) P-C4' energy: -145.275 flat angles C4'-P-C4' energy: -100.967 flat angles P-C4'-P energy: -60.828 tors. eta vs tors. theta energy: 40.715 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: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2302.520261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.520261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.520261 (E_RNA) where: Base-Base interactions energy: -1531.388 where: short stacking energy: -644.941 Base-Backbone interact. energy: -4.866 local terms energy: -766.266983 where: bonds (distance) C4'-P energy: -156.944 bonds (distance) P-C4' energy: -161.543 flat angles C4'-P-C4' energy: -169.984 flat angles P-C4'-P energy: -104.412 tors. eta vs tors. theta energy: -173.385 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: 7 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -1943.151804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.151804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.151804 (E_RNA) where: Base-Base interactions energy: -1219.813 where: short stacking energy: -575.656 Base-Backbone interact. energy: -0.685 local terms energy: -722.654535 where: bonds (distance) C4'-P energy: -139.253 bonds (distance) P-C4' energy: -160.467 flat angles C4'-P-C4' energy: -157.552 flat angles P-C4'-P energy: -114.153 tors. eta vs tors. theta energy: -151.229 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: 8 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -1623.247692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.247692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.247692 (E_RNA) where: Base-Base interactions energy: -952.096 where: short stacking energy: -518.319 Base-Backbone interact. energy: 1.496 local terms energy: -672.648467 where: bonds (distance) C4'-P energy: -141.557 bonds (distance) P-C4' energy: -155.168 flat angles C4'-P-C4' energy: -161.899 flat angles P-C4'-P energy: -108.888 tors. eta vs tors. theta energy: -105.135 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: 1 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -1318.891133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.891133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.891133 (E_RNA) where: Base-Base interactions energy: -713.055 where: short stacking energy: -407.057 Base-Backbone interact. energy: 0.695 local terms energy: -606.531145 where: bonds (distance) C4'-P energy: -130.575 bonds (distance) P-C4' energy: -159.986 flat angles C4'-P-C4' energy: -138.177 flat angles P-C4'-P energy: -99.899 tors. eta vs tors. theta energy: -77.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -1191.148394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.148394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.148394 (E_RNA) where: Base-Base interactions energy: -639.343 where: short stacking energy: -334.309 Base-Backbone interact. energy: 2.780 local terms energy: -554.586154 where: bonds (distance) C4'-P energy: -134.884 bonds (distance) P-C4' energy: -138.293 flat angles C4'-P-C4' energy: -152.415 flat angles P-C4'-P energy: -84.171 tors. eta vs tors. theta energy: -44.823 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: 3 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -849.499596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.499596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.499596 (E_RNA) where: Base-Base interactions energy: -423.211 where: short stacking energy: -250.117 Base-Backbone interact. energy: -4.115 local terms energy: -422.173256 where: bonds (distance) C4'-P energy: -120.007 bonds (distance) P-C4' energy: -132.812 flat angles C4'-P-C4' energy: -125.940 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: 2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -692.088870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.088870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.088870 (E_RNA) where: Base-Base interactions energy: -267.493 where: short stacking energy: -190.837 Base-Backbone interact. energy: 4.580 local terms energy: -429.176001 where: bonds (distance) C4'-P energy: -124.491 bonds (distance) P-C4' energy: -139.520 flat angles C4'-P-C4' energy: -97.943 flat angles P-C4'-P energy: -79.720 tors. eta vs tors. theta energy: 12.498 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: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -602.165931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.165931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.165931 (E_RNA) where: Base-Base interactions energy: -209.361 where: short stacking energy: -154.472 Base-Backbone interact. energy: -2.857 local terms energy: -389.947839 where: bonds (distance) C4'-P energy: -144.462 bonds (distance) P-C4' energy: -134.978 flat angles C4'-P-C4' energy: -86.867 flat angles P-C4'-P energy: -66.091 tors. eta vs tors. theta energy: 42.450 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: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2274.897275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.897275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.897275 (E_RNA) where: Base-Base interactions energy: -1509.806 where: short stacking energy: -643.385 Base-Backbone interact. energy: -3.728 local terms energy: -761.364060 where: bonds (distance) C4'-P energy: -142.382 bonds (distance) P-C4' energy: -159.477 flat angles C4'-P-C4' energy: -167.118 flat angles P-C4'-P energy: -113.478 tors. eta vs tors. theta energy: -178.908 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: 7 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -2005.261709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.261709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.261709 (E_RNA) where: Base-Base interactions energy: -1231.309 where: short stacking energy: -599.289 Base-Backbone interact. energy: -2.620 local terms energy: -771.333018 where: bonds (distance) C4'-P energy: -163.971 bonds (distance) P-C4' energy: -168.295 flat angles C4'-P-C4' energy: -166.382 flat angles P-C4'-P energy: -114.780 tors. eta vs tors. theta energy: -157.905 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: 8 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -1629.607076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.607076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.607076 (E_RNA) where: Base-Base interactions energy: -969.635 where: short stacking energy: -525.307 Base-Backbone interact. energy: 0.019 local terms energy: -659.991544 where: bonds (distance) C4'-P energy: -123.047 bonds (distance) P-C4' energy: -166.043 flat angles C4'-P-C4' energy: -162.923 flat angles P-C4'-P energy: -103.106 tors. eta vs tors. theta energy: -104.872 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: 1 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -1327.323111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.323111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.323111 (E_RNA) where: Base-Base interactions energy: -710.763 where: short stacking energy: -423.405 Base-Backbone interact. energy: -0.044 local terms energy: -616.516382 where: bonds (distance) C4'-P energy: -146.121 bonds (distance) P-C4' energy: -160.989 flat angles C4'-P-C4' energy: -135.131 flat angles P-C4'-P energy: -93.951 tors. eta vs tors. theta energy: -80.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -1252.199768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.199768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.199768 (E_RNA) where: Base-Base interactions energy: -685.591 where: short stacking energy: -361.307 Base-Backbone interact. energy: -2.312 local terms energy: -564.296758 where: bonds (distance) C4'-P energy: -142.033 bonds (distance) P-C4' energy: -143.799 flat angles C4'-P-C4' energy: -142.422 flat angles P-C4'-P energy: -87.439 tors. eta vs tors. theta energy: -48.603 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: 3 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -871.831542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.831542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.831542 (E_RNA) where: Base-Base interactions energy: -427.565 where: short stacking energy: -217.153 Base-Backbone interact. energy: 2.452 local terms energy: -446.718564 where: bonds (distance) C4'-P energy: -148.653 bonds (distance) P-C4' energy: -132.681 flat angles C4'-P-C4' energy: -110.152 flat angles P-C4'-P energy: -67.761 tors. eta vs tors. theta energy: 12.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -696.365002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.365002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.365002 (E_RNA) where: Base-Base interactions energy: -309.373 where: short stacking energy: -229.449 Base-Backbone interact. energy: 3.632 local terms energy: -390.624197 where: bonds (distance) C4'-P energy: -114.004 bonds (distance) P-C4' energy: -135.047 flat angles C4'-P-C4' energy: -112.738 flat angles P-C4'-P energy: -45.644 tors. eta vs tors. theta energy: 16.809 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: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -566.831297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.831297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.831297 (E_RNA) where: Base-Base interactions energy: -226.272 where: short stacking energy: -158.248 Base-Backbone interact. energy: 8.275 local terms energy: -348.835036 where: bonds (distance) C4'-P energy: -128.046 bonds (distance) P-C4' energy: -129.290 flat angles C4'-P-C4' energy: -80.179 flat angles P-C4'-P energy: -55.713 tors. eta vs tors. theta energy: 44.393 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: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2254.837430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.837430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.837430 (E_RNA) where: Base-Base interactions energy: -1476.129 where: short stacking energy: -642.635 Base-Backbone interact. energy: -5.743 local terms energy: -772.966119 where: bonds (distance) C4'-P energy: -169.172 bonds (distance) P-C4' energy: -158.147 flat angles C4'-P-C4' energy: -169.945 flat angles P-C4'-P energy: -107.474 tors. eta vs tors. theta energy: -168.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -1957.326398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.326398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.326398 (E_RNA) where: Base-Base interactions energy: -1232.899 where: short stacking energy: -593.709 Base-Backbone interact. energy: -5.280 local terms energy: -719.148230 where: bonds (distance) C4'-P energy: -146.324 bonds (distance) P-C4' energy: -155.472 flat angles C4'-P-C4' energy: -154.267 flat angles P-C4'-P energy: -107.572 tors. eta vs tors. theta energy: -155.514 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: 8 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -1708.593474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.593474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.593474 (E_RNA) where: Base-Base interactions energy: -1042.587 where: short stacking energy: -573.182 Base-Backbone interact. energy: -0.457 local terms energy: -665.549553 where: bonds (distance) C4'-P energy: -150.510 bonds (distance) P-C4' energy: -141.174 flat angles C4'-P-C4' energy: -144.303 flat angles P-C4'-P energy: -105.310 tors. eta vs tors. theta energy: -124.252 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: 1 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -1337.715509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.715509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.715509 (E_RNA) where: Base-Base interactions energy: -727.667 where: short stacking energy: -414.323 Base-Backbone interact. energy: 0.545 local terms energy: -610.593742 where: bonds (distance) C4'-P energy: -141.890 bonds (distance) P-C4' energy: -156.017 flat angles C4'-P-C4' energy: -141.841 flat angles P-C4'-P energy: -92.192 tors. eta vs tors. theta energy: -78.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -1255.378073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.378073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.378073 (E_RNA) where: Base-Base interactions energy: -701.308 where: short stacking energy: -388.959 Base-Backbone interact. energy: 2.427 local terms energy: -556.497553 where: bonds (distance) C4'-P energy: -127.714 bonds (distance) P-C4' energy: -145.003 flat angles C4'-P-C4' energy: -132.987 flat angles P-C4'-P energy: -73.230 tors. eta vs tors. theta energy: -77.563 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: 3 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -893.238159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.238159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.238159 (E_RNA) where: Base-Base interactions energy: -415.583 where: short stacking energy: -246.591 Base-Backbone interact. energy: -3.131 local terms energy: -474.524068 where: bonds (distance) C4'-P energy: -131.864 bonds (distance) P-C4' energy: -141.827 flat angles C4'-P-C4' energy: -122.229 flat angles P-C4'-P energy: -75.232 tors. eta vs tors. theta energy: -3.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -665.355606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.355606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.355606 (E_RNA) where: Base-Base interactions energy: -243.362 where: short stacking energy: -161.662 Base-Backbone interact. energy: -3.150 local terms energy: -418.843458 where: bonds (distance) C4'-P energy: -136.489 bonds (distance) P-C4' energy: -121.236 flat angles C4'-P-C4' energy: -132.176 flat angles P-C4'-P energy: -69.967 tors. eta vs tors. theta energy: 41.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -632.857477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.857477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.857477 (E_RNA) where: Base-Base interactions energy: -237.325 where: short stacking energy: -174.418 Base-Backbone interact. energy: 3.765 local terms energy: -399.296954 where: bonds (distance) C4'-P energy: -108.297 bonds (distance) P-C4' energy: -121.811 flat angles C4'-P-C4' energy: -120.286 flat angles P-C4'-P energy: -73.984 tors. eta vs tors. theta energy: 25.081 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: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2259.826690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.826690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.826690 (E_RNA) where: Base-Base interactions energy: -1488.185 where: short stacking energy: -676.502 Base-Backbone interact. energy: -0.405 local terms energy: -771.236371 where: bonds (distance) C4'-P energy: -154.076 bonds (distance) P-C4' energy: -161.263 flat angles C4'-P-C4' energy: -174.327 flat angles P-C4'-P energy: -106.218 tors. eta vs tors. theta energy: -175.353 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: 7 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -1926.040611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.040611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.040611 (E_RNA) where: Base-Base interactions energy: -1201.061 where: short stacking energy: -595.828 Base-Backbone interact. energy: -2.764 local terms energy: -722.215376 where: bonds (distance) C4'-P energy: -137.575 bonds (distance) P-C4' energy: -159.739 flat angles C4'-P-C4' energy: -167.874 flat angles P-C4'-P energy: -109.163 tors. eta vs tors. theta energy: -147.864 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: 8 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -1657.201315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.201315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.201315 (E_RNA) where: Base-Base interactions energy: -985.076 where: short stacking energy: -538.102 Base-Backbone interact. energy: -2.838 local terms energy: -669.287388 where: bonds (distance) C4'-P energy: -150.190 bonds (distance) P-C4' energy: -154.573 flat angles C4'-P-C4' energy: -145.093 flat angles P-C4'-P energy: -86.058 tors. eta vs tors. theta energy: -133.372 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: 1 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -1349.599067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.599067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.599067 (E_RNA) where: Base-Base interactions energy: -738.715 where: short stacking energy: -441.571 Base-Backbone interact. energy: 3.063 local terms energy: -613.946794 where: bonds (distance) C4'-P energy: -133.375 bonds (distance) P-C4' energy: -130.631 flat angles C4'-P-C4' energy: -156.229 flat angles P-C4'-P energy: -107.425 tors. eta vs tors. theta energy: -86.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -1240.120110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.120110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.120110 (E_RNA) where: Base-Base interactions energy: -664.616 where: short stacking energy: -367.887 Base-Backbone interact. energy: -3.625 local terms energy: -571.879301 where: bonds (distance) C4'-P energy: -134.560 bonds (distance) P-C4' energy: -127.626 flat angles C4'-P-C4' energy: -150.104 flat angles P-C4'-P energy: -90.153 tors. eta vs tors. theta energy: -69.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -929.777056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.777056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.777056 (E_RNA) where: Base-Base interactions energy: -464.471 where: short stacking energy: -257.314 Base-Backbone interact. energy: -0.037 local terms energy: -465.268250 where: bonds (distance) C4'-P energy: -139.148 bonds (distance) P-C4' energy: -128.924 flat angles C4'-P-C4' energy: -121.183 flat angles P-C4'-P energy: -77.565 tors. eta vs tors. theta energy: 1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -675.267427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.267427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.267427 (E_RNA) where: Base-Base interactions energy: -269.004 where: short stacking energy: -189.246 Base-Backbone interact. energy: 7.492 local terms energy: -413.755508 where: bonds (distance) C4'-P energy: -139.841 bonds (distance) P-C4' energy: -127.348 flat angles C4'-P-C4' energy: -94.479 flat angles P-C4'-P energy: -82.837 tors. eta vs tors. theta energy: 30.749 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: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -582.345805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.345805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.345805 (E_RNA) where: Base-Base interactions energy: -184.392 where: short stacking energy: -154.638 Base-Backbone interact. energy: -2.062 local terms energy: -395.891534 where: bonds (distance) C4'-P energy: -133.120 bonds (distance) P-C4' energy: -124.130 flat angles C4'-P-C4' energy: -120.496 flat angles P-C4'-P energy: -59.806 tors. eta vs tors. theta energy: 41.661 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: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2245.761134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.761134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.761134 (E_RNA) where: Base-Base interactions energy: -1461.064 where: short stacking energy: -634.239 Base-Backbone interact. energy: -4.186 local terms energy: -780.510934 where: bonds (distance) C4'-P energy: -158.449 bonds (distance) P-C4' energy: -165.125 flat angles C4'-P-C4' energy: -175.841 flat angles P-C4'-P energy: -108.487 tors. eta vs tors. theta energy: -172.608 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: 7 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -1950.342632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.342632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.342632 (E_RNA) where: Base-Base interactions energy: -1228.486 where: short stacking energy: -642.283 Base-Backbone interact. energy: -2.384 local terms energy: -719.472623 where: bonds (distance) C4'-P energy: -129.758 bonds (distance) P-C4' energy: -145.491 flat angles C4'-P-C4' energy: -172.220 flat angles P-C4'-P energy: -110.611 tors. eta vs tors. theta energy: -161.393 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: 8 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -1603.871329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.871329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.871329 (E_RNA) where: Base-Base interactions energy: -913.012 where: short stacking energy: -499.124 Base-Backbone interact. energy: -2.373 local terms energy: -688.485787 where: bonds (distance) C4'-P energy: -148.187 bonds (distance) P-C4' energy: -148.213 flat angles C4'-P-C4' energy: -157.704 flat angles P-C4'-P energy: -103.874 tors. eta vs tors. theta energy: -130.507 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: 1 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -1280.890717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.890717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.890717 (E_RNA) where: Base-Base interactions energy: -693.784 where: short stacking energy: -408.125 Base-Backbone interact. energy: -1.955 local terms energy: -585.151792 where: bonds (distance) C4'-P energy: -131.417 bonds (distance) P-C4' energy: -152.072 flat angles C4'-P-C4' energy: -152.611 flat angles P-C4'-P energy: -79.033 tors. eta vs tors. theta energy: -70.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -1237.159490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.159490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.159490 (E_RNA) where: Base-Base interactions energy: -692.201 where: short stacking energy: -351.753 Base-Backbone interact. energy: 1.587 local terms energy: -546.545136 where: bonds (distance) C4'-P energy: -128.766 bonds (distance) P-C4' energy: -132.497 flat angles C4'-P-C4' energy: -130.926 flat angles P-C4'-P energy: -94.714 tors. eta vs tors. theta energy: -59.642 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: 3 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -983.090313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.090313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.090313 (E_RNA) where: Base-Base interactions energy: -494.298 where: short stacking energy: -286.807 Base-Backbone interact. energy: 3.345 local terms energy: -492.137621 where: bonds (distance) C4'-P energy: -114.798 bonds (distance) P-C4' energy: -148.427 flat angles C4'-P-C4' energy: -112.589 flat angles P-C4'-P energy: -86.576 tors. eta vs tors. theta energy: -29.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -706.546146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.546146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.546146 (E_RNA) where: Base-Base interactions energy: -274.997 where: short stacking energy: -208.144 Base-Backbone interact. energy: -5.084 local terms energy: -426.465191 where: bonds (distance) C4'-P energy: -129.256 bonds (distance) P-C4' energy: -141.334 flat angles C4'-P-C4' energy: -99.299 flat angles P-C4'-P energy: -84.229 tors. eta vs tors. theta energy: 27.654 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: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -532.236391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.236391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.236391 (E_RNA) where: Base-Base interactions energy: -162.948 where: short stacking energy: -140.478 Base-Backbone interact. energy: -1.110 local terms energy: -368.178317 where: bonds (distance) C4'-P energy: -99.601 bonds (distance) P-C4' energy: -139.931 flat angles C4'-P-C4' energy: -115.791 flat angles P-C4'-P energy: -58.456 tors. eta vs tors. theta energy: 45.600 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: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2209.009061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.009061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.009061 (E_RNA) where: Base-Base interactions energy: -1452.296 where: short stacking energy: -623.844 Base-Backbone interact. energy: -0.705 local terms energy: -756.008648 where: bonds (distance) C4'-P energy: -159.946 bonds (distance) P-C4' energy: -163.352 flat angles C4'-P-C4' energy: -155.044 flat angles P-C4'-P energy: -109.786 tors. eta vs tors. theta energy: -167.880 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: 7 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -1953.385122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.385122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.385122 (E_RNA) where: Base-Base interactions energy: -1231.297 where: short stacking energy: -620.311 Base-Backbone interact. energy: -4.544 local terms energy: -717.544332 where: bonds (distance) C4'-P energy: -140.330 bonds (distance) P-C4' energy: -143.868 flat angles C4'-P-C4' energy: -172.422 flat angles P-C4'-P energy: -103.813 tors. eta vs tors. theta energy: -157.111 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: 8 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -1636.491610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.491610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.491610 (E_RNA) where: Base-Base interactions energy: -992.660 where: short stacking energy: -526.178 Base-Backbone interact. energy: -1.359 local terms energy: -642.472857 where: bonds (distance) C4'-P energy: -142.391 bonds (distance) P-C4' energy: -142.947 flat angles C4'-P-C4' energy: -147.904 flat angles P-C4'-P energy: -90.310 tors. eta vs tors. theta energy: -118.921 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: 1 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -1281.812139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.812139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.812139 (E_RNA) where: Base-Base interactions energy: -684.341 where: short stacking energy: -395.416 Base-Backbone interact. energy: 2.690 local terms energy: -600.161701 where: bonds (distance) C4'-P energy: -144.346 bonds (distance) P-C4' energy: -137.596 flat angles C4'-P-C4' energy: -140.364 flat angles P-C4'-P energy: -99.785 tors. eta vs tors. theta energy: -78.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -1212.870455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.870455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.870455 (E_RNA) where: Base-Base interactions energy: -664.881 where: short stacking energy: -359.815 Base-Backbone interact. energy: -0.895 local terms energy: -547.094356 where: bonds (distance) C4'-P energy: -127.120 bonds (distance) P-C4' energy: -135.026 flat angles C4'-P-C4' energy: -131.816 flat angles P-C4'-P energy: -79.031 tors. eta vs tors. theta energy: -74.102 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: 3 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -987.997106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.997106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.997106 (E_RNA) where: Base-Base interactions energy: -464.633 where: short stacking energy: -269.818 Base-Backbone interact. energy: -0.070 local terms energy: -523.294347 where: bonds (distance) C4'-P energy: -124.445 bonds (distance) P-C4' energy: -142.663 flat angles C4'-P-C4' energy: -152.163 flat angles P-C4'-P energy: -83.124 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -700.202931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.202931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.202931 (E_RNA) where: Base-Base interactions energy: -262.657 where: short stacking energy: -195.320 Base-Backbone interact. energy: 0.575 local terms energy: -438.121519 where: bonds (distance) C4'-P energy: -122.508 bonds (distance) P-C4' energy: -132.639 flat angles C4'-P-C4' energy: -100.869 flat angles P-C4'-P energy: -87.417 tors. eta vs tors. theta energy: 5.310 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: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -607.480821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.480821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.480821 (E_RNA) where: Base-Base interactions energy: -197.202 where: short stacking energy: -174.898 Base-Backbone interact. energy: 0.928 local terms energy: -411.206978 where: bonds (distance) C4'-P energy: -133.685 bonds (distance) P-C4' energy: -131.214 flat angles C4'-P-C4' energy: -111.627 flat angles P-C4'-P energy: -59.818 tors. eta vs tors. theta energy: 25.137 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: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -2203.897927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.897927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.897927 (E_RNA) where: Base-Base interactions energy: -1429.811 where: short stacking energy: -634.082 Base-Backbone interact. energy: -1.066 local terms energy: -773.020614 where: bonds (distance) C4'-P energy: -158.282 bonds (distance) P-C4' energy: -165.122 flat angles C4'-P-C4' energy: -176.777 flat angles P-C4'-P energy: -104.959 tors. eta vs tors. theta energy: -167.881 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: 7 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -1896.012802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.012802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.012802 (E_RNA) where: Base-Base interactions energy: -1169.833 where: short stacking energy: -579.708 Base-Backbone interact. energy: 0.110 local terms energy: -726.289381 where: bonds (distance) C4'-P energy: -145.823 bonds (distance) P-C4' energy: -156.134 flat angles C4'-P-C4' energy: -160.051 flat angles P-C4'-P energy: -113.703 tors. eta vs tors. theta energy: -150.577 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: 8 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -1631.094991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.094991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.094991 (E_RNA) where: Base-Base interactions energy: -958.791 where: short stacking energy: -500.985 Base-Backbone interact. energy: -4.011 local terms energy: -668.293091 where: bonds (distance) C4'-P energy: -139.927 bonds (distance) P-C4' energy: -150.365 flat angles C4'-P-C4' energy: -168.786 flat angles P-C4'-P energy: -95.553 tors. eta vs tors. theta energy: -113.661 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: 1 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -1349.488497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.488497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.488497 (E_RNA) where: Base-Base interactions energy: -753.950 where: short stacking energy: -432.186 Base-Backbone interact. energy: -2.329 local terms energy: -593.209350 where: bonds (distance) C4'-P energy: -144.149 bonds (distance) P-C4' energy: -135.467 flat angles C4'-P-C4' energy: -142.440 flat angles P-C4'-P energy: -87.261 tors. eta vs tors. theta energy: -83.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -1260.223106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.223106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.223106 (E_RNA) where: Base-Base interactions energy: -678.675 where: short stacking energy: -370.422 Base-Backbone interact. energy: 1.446 local terms energy: -582.994664 where: bonds (distance) C4'-P energy: -129.399 bonds (distance) P-C4' energy: -159.505 flat angles C4'-P-C4' energy: -145.973 flat angles P-C4'-P energy: -89.761 tors. eta vs tors. theta energy: -58.357 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: 3 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -1030.841000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.841000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.841000 (E_RNA) where: Base-Base interactions energy: -513.968 where: short stacking energy: -299.258 Base-Backbone interact. energy: -1.078 local terms energy: -515.794679 where: bonds (distance) C4'-P energy: -111.848 bonds (distance) P-C4' energy: -151.210 flat angles C4'-P-C4' energy: -118.033 flat angles P-C4'-P energy: -80.890 tors. eta vs tors. theta energy: -53.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -771.726331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.726331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.726331 (E_RNA) where: Base-Base interactions energy: -332.480 where: short stacking energy: -234.965 Base-Backbone interact. energy: 4.802 local terms energy: -444.048509 where: bonds (distance) C4'-P energy: -125.239 bonds (distance) P-C4' energy: -141.572 flat angles C4'-P-C4' energy: -117.370 flat angles P-C4'-P energy: -73.651 tors. eta vs tors. theta energy: 13.783 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: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -564.450065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.450065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.450065 (E_RNA) where: Base-Base interactions energy: -210.608 where: short stacking energy: -179.913 Base-Backbone interact. energy: 6.756 local terms energy: -360.597629 where: bonds (distance) C4'-P energy: -109.718 bonds (distance) P-C4' energy: -116.206 flat angles C4'-P-C4' energy: -119.166 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: 32.626 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: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2235.601617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.601617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.601617 (E_RNA) where: Base-Base interactions energy: -1456.553 where: short stacking energy: -648.571 Base-Backbone interact. energy: -6.522 local terms energy: -772.526242 where: bonds (distance) C4'-P energy: -167.792 bonds (distance) P-C4' energy: -163.333 flat angles C4'-P-C4' energy: -168.486 flat angles P-C4'-P energy: -99.424 tors. eta vs tors. theta energy: -173.492 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: 7 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -1929.423903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.423903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.423903 (E_RNA) where: Base-Base interactions energy: -1216.184 where: short stacking energy: -614.896 Base-Backbone interact. energy: -1.992 local terms energy: -711.247265 where: bonds (distance) C4'-P energy: -132.700 bonds (distance) P-C4' energy: -144.365 flat angles C4'-P-C4' energy: -179.733 flat angles P-C4'-P energy: -104.676 tors. eta vs tors. theta energy: -149.774 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: 8 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -1583.787366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.787366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.787366 (E_RNA) where: Base-Base interactions energy: -918.127 where: short stacking energy: -485.711 Base-Backbone interact. energy: -1.820 local terms energy: -663.840503 where: bonds (distance) C4'-P energy: -143.703 bonds (distance) P-C4' energy: -146.325 flat angles C4'-P-C4' energy: -163.008 flat angles P-C4'-P energy: -107.312 tors. eta vs tors. theta energy: -103.492 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: 1 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -1403.258288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.258288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.258288 (E_RNA) where: Base-Base interactions energy: -742.792 where: short stacking energy: -416.085 Base-Backbone interact. energy: -3.037 local terms energy: -657.428845 where: bonds (distance) C4'-P energy: -156.357 bonds (distance) P-C4' energy: -156.029 flat angles C4'-P-C4' energy: -153.793 flat angles P-C4'-P energy: -104.817 tors. eta vs tors. theta energy: -86.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -1283.705533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.705533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.705533 (E_RNA) where: Base-Base interactions energy: -702.007 where: short stacking energy: -399.844 Base-Backbone interact. energy: -1.375 local terms energy: -580.323629 where: bonds (distance) C4'-P energy: -131.866 bonds (distance) P-C4' energy: -133.644 flat angles C4'-P-C4' energy: -148.699 flat angles P-C4'-P energy: -88.638 tors. eta vs tors. theta energy: -77.477 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: 3 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -994.650332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.650332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.650332 (E_RNA) where: Base-Base interactions energy: -487.830 where: short stacking energy: -300.795 Base-Backbone interact. energy: -1.319 local terms energy: -505.501884 where: bonds (distance) C4'-P energy: -134.201 bonds (distance) P-C4' energy: -150.336 flat angles C4'-P-C4' energy: -120.125 flat angles P-C4'-P energy: -65.468 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -713.797572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.797572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.797572 (E_RNA) where: Base-Base interactions energy: -275.495 where: short stacking energy: -213.924 Base-Backbone interact. energy: 1.799 local terms energy: -440.102087 where: bonds (distance) C4'-P energy: -133.113 bonds (distance) P-C4' energy: -138.791 flat angles C4'-P-C4' energy: -111.416 flat angles P-C4'-P energy: -65.128 tors. eta vs tors. theta energy: 8.346 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: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -544.768977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.768977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.768977 (E_RNA) where: Base-Base interactions energy: -171.706 where: short stacking energy: -143.193 Base-Backbone interact. energy: 4.005 local terms energy: -377.067351 where: bonds (distance) C4'-P energy: -115.232 bonds (distance) P-C4' energy: -134.828 flat angles C4'-P-C4' energy: -106.615 flat angles P-C4'-P energy: -53.247 tors. eta vs tors. theta energy: 32.855 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: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2235.108033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.108033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.108033 (E_RNA) where: Base-Base interactions energy: -1466.082 where: short stacking energy: -635.466 Base-Backbone interact. energy: -3.088 local terms energy: -765.938599 where: bonds (distance) C4'-P energy: -149.026 bonds (distance) P-C4' energy: -167.108 flat angles C4'-P-C4' energy: -165.612 flat angles P-C4'-P energy: -113.749 tors. eta vs tors. theta energy: -170.444 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: 7 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -1954.972717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.972717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.972717 (E_RNA) where: Base-Base interactions energy: -1229.372 where: short stacking energy: -611.417 Base-Backbone interact. energy: -0.288 local terms energy: -725.312519 where: bonds (distance) C4'-P energy: -159.415 bonds (distance) P-C4' energy: -157.906 flat angles C4'-P-C4' energy: -152.743 flat angles P-C4'-P energy: -89.937 tors. eta vs tors. theta energy: -165.311 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: 8 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -1640.740411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.740411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.740411 (E_RNA) where: Base-Base interactions energy: -945.163 where: short stacking energy: -492.824 Base-Backbone interact. energy: -4.334 local terms energy: -691.243468 where: bonds (distance) C4'-P energy: -149.564 bonds (distance) P-C4' energy: -157.372 flat angles C4'-P-C4' energy: -165.746 flat angles P-C4'-P energy: -96.818 tors. eta vs tors. theta energy: -121.744 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: 1 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -1402.080493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.080493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.080493 (E_RNA) where: Base-Base interactions energy: -750.177 where: short stacking energy: -441.282 Base-Backbone interact. energy: -1.107 local terms energy: -650.796037 where: bonds (distance) C4'-P energy: -142.393 bonds (distance) P-C4' energy: -157.437 flat angles C4'-P-C4' energy: -150.948 flat angles P-C4'-P energy: -100.809 tors. eta vs tors. theta energy: -99.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -1261.933594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.933594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.933594 (E_RNA) where: Base-Base interactions energy: -693.153 where: short stacking energy: -396.489 Base-Backbone interact. energy: 3.828 local terms energy: -572.608632 where: bonds (distance) C4'-P energy: -124.115 bonds (distance) P-C4' energy: -141.361 flat angles C4'-P-C4' energy: -132.768 flat angles P-C4'-P energy: -89.278 tors. eta vs tors. theta energy: -85.087 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: 3 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -961.852141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.852141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.852141 (E_RNA) where: Base-Base interactions energy: -464.631 where: short stacking energy: -276.659 Base-Backbone interact. energy: 0.126 local terms energy: -497.346961 where: bonds (distance) C4'-P energy: -142.277 bonds (distance) P-C4' energy: -141.991 flat angles C4'-P-C4' energy: -112.642 flat angles P-C4'-P energy: -71.652 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -714.176683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.176683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.176683 (E_RNA) where: Base-Base interactions energy: -303.048 where: short stacking energy: -202.663 Base-Backbone interact. energy: 3.797 local terms energy: -414.925590 where: bonds (distance) C4'-P energy: -114.776 bonds (distance) P-C4' energy: -133.904 flat angles C4'-P-C4' energy: -114.630 flat angles P-C4'-P energy: -76.911 tors. eta vs tors. theta energy: 25.295 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: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -555.815932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.815932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.815932 (E_RNA) where: Base-Base interactions energy: -180.857 where: short stacking energy: -151.403 Base-Backbone interact. energy: 3.921 local terms energy: -378.879151 where: bonds (distance) C4'-P energy: -126.589 bonds (distance) P-C4' energy: -121.558 flat angles C4'-P-C4' energy: -124.604 flat angles P-C4'-P energy: -58.092 tors. eta vs tors. theta energy: 51.964 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: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2266.624963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.624963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.624963 (E_RNA) where: Base-Base interactions energy: -1474.820 where: short stacking energy: -641.428 Base-Backbone interact. energy: -4.821 local terms energy: -786.984095 where: bonds (distance) C4'-P energy: -153.558 bonds (distance) P-C4' energy: -172.698 flat angles C4'-P-C4' energy: -179.998 flat angles P-C4'-P energy: -106.882 tors. eta vs tors. theta energy: -173.847 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: 7 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -1956.909021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.909021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.909021 (E_RNA) where: Base-Base interactions energy: -1258.231 where: short stacking energy: -629.820 Base-Backbone interact. energy: 1.595 local terms energy: -700.273238 where: bonds (distance) C4'-P energy: -136.695 bonds (distance) P-C4' energy: -165.024 flat angles C4'-P-C4' energy: -161.498 flat angles P-C4'-P energy: -83.616 tors. eta vs tors. theta energy: -153.439 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: 8 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -1673.854262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.854262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.854262 (E_RNA) where: Base-Base interactions energy: -969.235 where: short stacking energy: -534.771 Base-Backbone interact. energy: -0.341 local terms energy: -704.278615 where: bonds (distance) C4'-P energy: -163.998 bonds (distance) P-C4' energy: -143.314 flat angles C4'-P-C4' energy: -159.729 flat angles P-C4'-P energy: -107.444 tors. eta vs tors. theta energy: -129.793 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: 1 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -1384.994277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.994277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.994277 (E_RNA) where: Base-Base interactions energy: -776.727 where: short stacking energy: -455.305 Base-Backbone interact. energy: 3.293 local terms energy: -611.560201 where: bonds (distance) C4'-P energy: -132.256 bonds (distance) P-C4' energy: -156.662 flat angles C4'-P-C4' energy: -133.658 flat angles P-C4'-P energy: -94.700 tors. eta vs tors. theta energy: -94.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -1224.413324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.413324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.413324 (E_RNA) where: Base-Base interactions energy: -667.605 where: short stacking energy: -325.319 Base-Backbone interact. energy: -2.993 local terms energy: -553.815663 where: bonds (distance) C4'-P energy: -135.101 bonds (distance) P-C4' energy: -157.046 flat angles C4'-P-C4' energy: -136.270 flat angles P-C4'-P energy: -88.596 tors. eta vs tors. theta energy: -36.803 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: 3 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -960.100045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.100045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.100045 (E_RNA) where: Base-Base interactions energy: -450.251 where: short stacking energy: -266.111 Base-Backbone interact. energy: 1.160 local terms energy: -511.008862 where: bonds (distance) C4'-P energy: -127.229 bonds (distance) P-C4' energy: -136.313 flat angles C4'-P-C4' energy: -131.764 flat angles P-C4'-P energy: -89.762 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -692.860555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.860555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.860555 (E_RNA) where: Base-Base interactions energy: -253.562 where: short stacking energy: -188.886 Base-Backbone interact. energy: 2.184 local terms energy: -441.482811 where: bonds (distance) C4'-P energy: -120.301 bonds (distance) P-C4' energy: -141.134 flat angles C4'-P-C4' energy: -122.481 flat angles P-C4'-P energy: -71.059 tors. eta vs tors. theta energy: 13.492 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: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -586.397998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.397998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.397998 (E_RNA) where: Base-Base interactions energy: -188.832 where: short stacking energy: -154.424 Base-Backbone interact. energy: 1.285 local terms energy: -398.851272 where: bonds (distance) C4'-P energy: -126.786 bonds (distance) P-C4' energy: -115.442 flat angles C4'-P-C4' energy: -120.108 flat angles P-C4'-P energy: -84.760 tors. eta vs tors. theta energy: 48.244 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: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2291.190968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.190968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.190968 (E_RNA) where: Base-Base interactions energy: -1498.622 where: short stacking energy: -664.496 Base-Backbone interact. energy: -1.578 local terms energy: -790.990618 where: bonds (distance) C4'-P energy: -163.607 bonds (distance) P-C4' energy: -168.274 flat angles C4'-P-C4' energy: -174.258 flat angles P-C4'-P energy: -109.563 tors. eta vs tors. theta energy: -175.289 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: 7 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -1995.464945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.464945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.464945 (E_RNA) where: Base-Base interactions energy: -1253.984 where: short stacking energy: -649.166 Base-Backbone interact. energy: -2.853 local terms energy: -738.627509 where: bonds (distance) C4'-P energy: -139.895 bonds (distance) P-C4' energy: -152.977 flat angles C4'-P-C4' energy: -174.154 flat angles P-C4'-P energy: -106.465 tors. eta vs tors. theta energy: -165.137 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: 8 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -1637.228521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.228521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.228521 (E_RNA) where: Base-Base interactions energy: -953.404 where: short stacking energy: -529.801 Base-Backbone interact. energy: 2.102 local terms energy: -685.927031 where: bonds (distance) C4'-P energy: -137.854 bonds (distance) P-C4' energy: -158.656 flat angles C4'-P-C4' energy: -169.654 flat angles P-C4'-P energy: -92.124 tors. eta vs tors. theta energy: -127.639 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: 1 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -1392.551634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.551634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.551634 (E_RNA) where: Base-Base interactions energy: -756.186 where: short stacking energy: -446.324 Base-Backbone interact. energy: -3.064 local terms energy: -633.301252 where: bonds (distance) C4'-P energy: -163.685 bonds (distance) P-C4' energy: -144.141 flat angles C4'-P-C4' energy: -137.399 flat angles P-C4'-P energy: -96.038 tors. eta vs tors. theta energy: -92.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -1208.030935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.030935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.030935 (E_RNA) where: Base-Base interactions energy: -670.074 where: short stacking energy: -362.040 Base-Backbone interact. energy: -0.896 local terms energy: -537.060972 where: bonds (distance) C4'-P energy: -136.212 bonds (distance) P-C4' energy: -131.197 flat angles C4'-P-C4' energy: -114.643 flat angles P-C4'-P energy: -90.289 tors. eta vs tors. theta energy: -64.720 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: 3 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -924.473750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.473750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.473750 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -280.040 Base-Backbone interact. energy: 1.234 local terms energy: -498.711173 where: bonds (distance) C4'-P energy: -139.172 bonds (distance) P-C4' energy: -146.132 flat angles C4'-P-C4' energy: -110.486 flat angles P-C4'-P energy: -75.949 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -729.575821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.575821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.575821 (E_RNA) where: Base-Base interactions energy: -309.850 where: short stacking energy: -238.555 Base-Backbone interact. energy: 6.848 local terms energy: -426.573987 where: bonds (distance) C4'-P energy: -121.339 bonds (distance) P-C4' energy: -136.503 flat angles C4'-P-C4' energy: -114.133 flat angles P-C4'-P energy: -50.267 tors. eta vs tors. theta energy: -4.332 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: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -520.602366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.602366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.602366 (E_RNA) where: Base-Base interactions energy: -171.041 where: short stacking energy: -144.387 Base-Backbone interact. energy: 6.315 local terms energy: -355.876445 where: bonds (distance) C4'-P energy: -126.546 bonds (distance) P-C4' energy: -129.423 flat angles C4'-P-C4' energy: -97.029 flat angles P-C4'-P energy: -57.017 tors. eta vs tors. theta energy: 54.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2258.371045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.371045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.371045 (E_RNA) where: Base-Base interactions energy: -1488.689 where: short stacking energy: -642.233 Base-Backbone interact. energy: -4.388 local terms energy: -765.293405 where: bonds (distance) C4'-P energy: -172.797 bonds (distance) P-C4' energy: -150.085 flat angles C4'-P-C4' energy: -171.531 flat angles P-C4'-P energy: -97.956 tors. eta vs tors. theta energy: -172.924 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: 7 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -1949.914240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.914240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.914240 (E_RNA) where: Base-Base interactions energy: -1210.989 where: short stacking energy: -589.249 Base-Backbone interact. energy: -1.255 local terms energy: -737.670177 where: bonds (distance) C4'-P energy: -157.071 bonds (distance) P-C4' energy: -143.538 flat angles C4'-P-C4' energy: -169.639 flat angles P-C4'-P energy: -113.618 tors. eta vs tors. theta energy: -153.804 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: 8 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -1615.847602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.847602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.847602 (E_RNA) where: Base-Base interactions energy: -936.499 where: short stacking energy: -521.707 Base-Backbone interact. energy: -3.169 local terms energy: -676.179217 where: bonds (distance) C4'-P energy: -141.916 bonds (distance) P-C4' energy: -159.684 flat angles C4'-P-C4' energy: -143.408 flat angles P-C4'-P energy: -99.765 tors. eta vs tors. theta energy: -131.405 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: 1 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -1439.829050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.829050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.829050 (E_RNA) where: Base-Base interactions energy: -798.909 where: short stacking energy: -459.253 Base-Backbone interact. energy: -2.533 local terms energy: -638.386839 where: bonds (distance) C4'-P energy: -142.853 bonds (distance) P-C4' energy: -158.372 flat angles C4'-P-C4' energy: -151.975 flat angles P-C4'-P energy: -73.087 tors. eta vs tors. theta energy: -112.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -1242.680018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.680018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.680018 (E_RNA) where: Base-Base interactions energy: -719.986 where: short stacking energy: -394.105 Base-Backbone interact. energy: -4.310 local terms energy: -518.383804 where: bonds (distance) C4'-P energy: -121.724 bonds (distance) P-C4' energy: -138.214 flat angles C4'-P-C4' energy: -120.909 flat angles P-C4'-P energy: -78.950 tors. eta vs tors. theta energy: -58.587 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: 3 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -850.265826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.265826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.265826 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -226.911 Base-Backbone interact. energy: -3.169 local terms energy: -455.202790 where: bonds (distance) C4'-P energy: -136.324 bonds (distance) P-C4' energy: -127.403 flat angles C4'-P-C4' energy: -140.043 flat angles P-C4'-P energy: -60.288 tors. eta vs tors. theta energy: 8.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -672.808031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.808031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.808031 (E_RNA) where: Base-Base interactions energy: -243.951 where: short stacking energy: -172.767 Base-Backbone interact. energy: 0.810 local terms energy: -429.667189 where: bonds (distance) C4'-P energy: -127.068 bonds (distance) P-C4' energy: -148.237 flat angles C4'-P-C4' energy: -118.489 flat angles P-C4'-P energy: -73.821 tors. eta vs tors. theta energy: 37.947 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: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -569.845732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.845732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.845732 (E_RNA) where: Base-Base interactions energy: -179.417 where: short stacking energy: -147.984 Base-Backbone interact. energy: -1.043 local terms energy: -389.385774 where: bonds (distance) C4'-P energy: -116.794 bonds (distance) P-C4' energy: -156.323 flat angles C4'-P-C4' energy: -87.794 flat angles P-C4'-P energy: -62.446 tors. eta vs tors. theta energy: 33.971 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: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2267.787187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.787187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.787187 (E_RNA) where: Base-Base interactions energy: -1468.916 where: short stacking energy: -677.171 Base-Backbone interact. energy: -2.454 local terms energy: -796.417739 where: bonds (distance) C4'-P energy: -152.037 bonds (distance) P-C4' energy: -172.921 flat angles C4'-P-C4' energy: -176.828 flat angles P-C4'-P energy: -116.808 tors. eta vs tors. theta energy: -177.824 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: 7 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -1939.096289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.096289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.096289 (E_RNA) where: Base-Base interactions energy: -1180.270 where: short stacking energy: -568.285 Base-Backbone interact. energy: -3.407 local terms energy: -755.419309 where: bonds (distance) C4'-P energy: -166.851 bonds (distance) P-C4' energy: -162.241 flat angles C4'-P-C4' energy: -158.871 flat angles P-C4'-P energy: -112.679 tors. eta vs tors. theta energy: -154.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -1649.380637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.380637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.380637 (E_RNA) where: Base-Base interactions energy: -969.095 where: short stacking energy: -510.489 Base-Backbone interact. energy: 1.032 local terms energy: -681.317700 where: bonds (distance) C4'-P energy: -155.153 bonds (distance) P-C4' energy: -160.042 flat angles C4'-P-C4' energy: -149.853 flat angles P-C4'-P energy: -98.010 tors. eta vs tors. theta energy: -118.259 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: 1 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -1418.662930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.662930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.662930 (E_RNA) where: Base-Base interactions energy: -787.011 where: short stacking energy: -452.819 Base-Backbone interact. energy: -3.405 local terms energy: -628.246956 where: bonds (distance) C4'-P energy: -160.245 bonds (distance) P-C4' energy: -128.377 flat angles C4'-P-C4' energy: -162.559 flat angles P-C4'-P energy: -81.882 tors. eta vs tors. theta energy: -95.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -1239.421239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.421239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.421239 (E_RNA) where: Base-Base interactions energy: -742.468 where: short stacking energy: -368.969 Base-Backbone interact. energy: 6.704 local terms energy: -503.657004 where: bonds (distance) C4'-P energy: -121.663 bonds (distance) P-C4' energy: -134.824 flat angles C4'-P-C4' energy: -133.332 flat angles P-C4'-P energy: -67.691 tors. eta vs tors. theta energy: -46.148 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: 3 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -874.095832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.095832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.095832 (E_RNA) where: Base-Base interactions energy: -371.844 where: short stacking energy: -237.052 Base-Backbone interact. energy: -2.470 local terms energy: -499.781951 where: bonds (distance) C4'-P energy: -146.527 bonds (distance) P-C4' energy: -153.412 flat angles C4'-P-C4' energy: -127.339 flat angles P-C4'-P energy: -88.523 tors. eta vs tors. theta energy: 16.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -705.719773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.719773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.719773 (E_RNA) where: Base-Base interactions energy: -254.290 where: short stacking energy: -191.408 Base-Backbone interact. energy: 9.671 local terms energy: -461.101047 where: bonds (distance) C4'-P energy: -142.821 bonds (distance) P-C4' energy: -121.690 flat angles C4'-P-C4' energy: -116.433 flat angles P-C4'-P energy: -89.407 tors. eta vs tors. theta energy: 9.249 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: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -574.570162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.570162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.570162 (E_RNA) where: Base-Base interactions energy: -196.174 where: short stacking energy: -175.574 Base-Backbone interact. energy: 4.662 local terms energy: -383.058105 where: bonds (distance) C4'-P energy: -99.716 bonds (distance) P-C4' energy: -129.520 flat angles C4'-P-C4' energy: -109.279 flat angles P-C4'-P energy: -71.600 tors. eta vs tors. theta energy: 27.056 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: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2215.624446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.624446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.624446 (E_RNA) where: Base-Base interactions energy: -1452.388 where: short stacking energy: -637.037 Base-Backbone interact. energy: -6.497 local terms energy: -756.739168 where: bonds (distance) C4'-P energy: -147.918 bonds (distance) P-C4' energy: -152.171 flat angles C4'-P-C4' energy: -177.612 flat angles P-C4'-P energy: -110.895 tors. eta vs tors. theta energy: -168.144 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: 7 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -1913.729294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.729294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.729294 (E_RNA) where: Base-Base interactions energy: -1192.027 where: short stacking energy: -613.117 Base-Backbone interact. energy: -1.869 local terms energy: -719.833442 where: bonds (distance) C4'-P energy: -149.799 bonds (distance) P-C4' energy: -172.425 flat angles C4'-P-C4' energy: -141.680 flat angles P-C4'-P energy: -107.227 tors. eta vs tors. theta energy: -148.702 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: 8 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -1614.551028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.551028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.551028 (E_RNA) where: Base-Base interactions energy: -958.615 where: short stacking energy: -522.907 Base-Backbone interact. energy: 1.075 local terms energy: -657.010918 where: bonds (distance) C4'-P energy: -136.193 bonds (distance) P-C4' energy: -137.975 flat angles C4'-P-C4' energy: -152.635 flat angles P-C4'-P energy: -95.613 tors. eta vs tors. theta energy: -134.595 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: 1 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -1420.737429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.737429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.737429 (E_RNA) where: Base-Base interactions energy: -781.977 where: short stacking energy: -459.804 Base-Backbone interact. energy: 2.410 local terms energy: -641.170915 where: bonds (distance) C4'-P energy: -147.032 bonds (distance) P-C4' energy: -159.082 flat angles C4'-P-C4' energy: -137.348 flat angles P-C4'-P energy: -95.455 tors. eta vs tors. theta energy: -102.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -1198.126856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.126856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.126856 (E_RNA) where: Base-Base interactions energy: -675.774 where: short stacking energy: -354.315 Base-Backbone interact. energy: 0.348 local terms energy: -522.700184 where: bonds (distance) C4'-P energy: -122.441 bonds (distance) P-C4' energy: -142.546 flat angles C4'-P-C4' energy: -128.307 flat angles P-C4'-P energy: -79.660 tors. eta vs tors. theta energy: -49.746 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: 3 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -879.985948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.985948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.985948 (E_RNA) where: Base-Base interactions energy: -410.285 where: short stacking energy: -255.595 Base-Backbone interact. energy: 2.129 local terms energy: -471.830193 where: bonds (distance) C4'-P energy: -134.781 bonds (distance) P-C4' energy: -164.171 flat angles C4'-P-C4' energy: -109.147 flat angles P-C4'-P energy: -71.608 tors. eta vs tors. theta energy: 7.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -692.531888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.531888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.531888 (E_RNA) where: Base-Base interactions energy: -282.978 where: short stacking energy: -197.978 Base-Backbone interact. energy: 2.966 local terms energy: -412.519933 where: bonds (distance) C4'-P energy: -133.122 bonds (distance) P-C4' energy: -129.155 flat angles C4'-P-C4' energy: -112.368 flat angles P-C4'-P energy: -59.723 tors. eta vs tors. theta energy: 21.848 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: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -550.961081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.961081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.961081 (E_RNA) where: Base-Base interactions energy: -198.251 where: short stacking energy: -164.203 Base-Backbone interact. energy: -1.664 local terms energy: -351.046592 where: bonds (distance) C4'-P energy: -121.108 bonds (distance) P-C4' energy: -111.973 flat angles C4'-P-C4' energy: -125.289 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: 39.279 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: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2221.098335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.098335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.098335 (E_RNA) where: Base-Base interactions energy: -1446.148 where: short stacking energy: -670.023 Base-Backbone interact. energy: -3.803 local terms energy: -771.147522 where: bonds (distance) C4'-P energy: -167.156 bonds (distance) P-C4' energy: -155.989 flat angles C4'-P-C4' energy: -170.188 flat angles P-C4'-P energy: -102.115 tors. eta vs tors. theta energy: -175.699 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: 7 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -1933.333694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.333694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.333694 (E_RNA) where: Base-Base interactions energy: -1189.298 where: short stacking energy: -611.040 Base-Backbone interact. energy: -1.814 local terms energy: -742.221037 where: bonds (distance) C4'-P energy: -176.194 bonds (distance) P-C4' energy: -167.109 flat angles C4'-P-C4' energy: -149.572 flat angles P-C4'-P energy: -100.483 tors. eta vs tors. theta energy: -148.863 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: 8 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -1706.668990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.668990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.668990 (E_RNA) where: Base-Base interactions energy: -997.430 where: short stacking energy: -567.576 Base-Backbone interact. energy: 0.369 local terms energy: -709.607554 where: bonds (distance) C4'-P energy: -142.368 bonds (distance) P-C4' energy: -154.450 flat angles C4'-P-C4' energy: -166.226 flat angles P-C4'-P energy: -92.548 tors. eta vs tors. theta energy: -154.016 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: 1 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -1381.615526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.615526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.615526 (E_RNA) where: Base-Base interactions energy: -778.576 where: short stacking energy: -449.561 Base-Backbone interact. energy: 0.620 local terms energy: -603.659277 where: bonds (distance) C4'-P energy: -124.758 bonds (distance) P-C4' energy: -136.606 flat angles C4'-P-C4' energy: -155.268 flat angles P-C4'-P energy: -105.684 tors. eta vs tors. theta energy: -81.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -1177.603740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.603740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.603740 (E_RNA) where: Base-Base interactions energy: -612.493 where: short stacking energy: -370.729 Base-Backbone interact. energy: -1.510 local terms energy: -563.600783 where: bonds (distance) C4'-P energy: -122.364 bonds (distance) P-C4' energy: -138.917 flat angles C4'-P-C4' energy: -129.962 flat angles P-C4'-P energy: -104.504 tors. eta vs tors. theta energy: -67.855 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: 3 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -892.624744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.624744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.624744 (E_RNA) where: Base-Base interactions energy: -416.369 where: short stacking energy: -262.100 Base-Backbone interact. energy: 7.635 local terms energy: -483.891253 where: bonds (distance) C4'-P energy: -123.123 bonds (distance) P-C4' energy: -138.540 flat angles C4'-P-C4' energy: -144.694 flat angles P-C4'-P energy: -72.360 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -676.549492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.549492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.549492 (E_RNA) where: Base-Base interactions energy: -273.211 where: short stacking energy: -199.451 Base-Backbone interact. energy: -2.055 local terms energy: -401.283714 where: bonds (distance) C4'-P energy: -129.206 bonds (distance) P-C4' energy: -127.256 flat angles C4'-P-C4' energy: -107.060 flat angles P-C4'-P energy: -67.716 tors. eta vs tors. theta energy: 29.955 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: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -595.427985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.427985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.427985 (E_RNA) where: Base-Base interactions energy: -218.951 where: short stacking energy: -192.252 Base-Backbone interact. energy: 0.945 local terms energy: -377.421875 where: bonds (distance) C4'-P energy: -123.227 bonds (distance) P-C4' energy: -135.564 flat angles C4'-P-C4' energy: -86.677 flat angles P-C4'-P energy: -64.966 tors. eta vs tors. theta energy: 33.011 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: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2232.868262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.868262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.868262 (E_RNA) where: Base-Base interactions energy: -1451.541 where: short stacking energy: -649.513 Base-Backbone interact. energy: -6.451 local terms energy: -774.876854 where: bonds (distance) C4'-P energy: -148.162 bonds (distance) P-C4' energy: -166.172 flat angles C4'-P-C4' energy: -177.232 flat angles P-C4'-P energy: -99.901 tors. eta vs tors. theta energy: -183.411 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: 7 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -1950.831400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.831400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.831400 (E_RNA) where: Base-Base interactions energy: -1197.151 where: short stacking energy: -610.624 Base-Backbone interact. energy: -2.234 local terms energy: -751.446654 where: bonds (distance) C4'-P energy: -147.299 bonds (distance) P-C4' energy: -144.262 flat angles C4'-P-C4' energy: -176.215 flat angles P-C4'-P energy: -122.008 tors. eta vs tors. theta energy: -161.663 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: 8 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -1661.310665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.310665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.310665 (E_RNA) where: Base-Base interactions energy: -981.825 where: short stacking energy: -539.855 Base-Backbone interact. energy: -1.405 local terms energy: -678.080913 where: bonds (distance) C4'-P energy: -140.050 bonds (distance) P-C4' energy: -154.567 flat angles C4'-P-C4' energy: -140.897 flat angles P-C4'-P energy: -99.489 tors. eta vs tors. theta energy: -143.078 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: 1 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -1377.002986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.002986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.002986 (E_RNA) where: Base-Base interactions energy: -762.658 where: short stacking energy: -440.391 Base-Backbone interact. energy: 3.020 local terms energy: -617.365151 where: bonds (distance) C4'-P energy: -129.308 bonds (distance) P-C4' energy: -155.974 flat angles C4'-P-C4' energy: -151.841 flat angles P-C4'-P energy: -81.177 tors. eta vs tors. theta energy: -99.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -1264.408754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.408754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.408754 (E_RNA) where: Base-Base interactions energy: -705.459 where: short stacking energy: -382.498 Base-Backbone interact. energy: 2.258 local terms energy: -561.207278 where: bonds (distance) C4'-P energy: -126.331 bonds (distance) P-C4' energy: -140.892 flat angles C4'-P-C4' energy: -133.000 flat angles P-C4'-P energy: -87.987 tors. eta vs tors. theta energy: -72.998 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: 3 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -875.170837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.170837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.170837 (E_RNA) where: Base-Base interactions energy: -380.268 where: short stacking energy: -255.763 Base-Backbone interact. energy: -1.203 local terms energy: -493.699718 where: bonds (distance) C4'-P energy: -142.397 bonds (distance) P-C4' energy: -140.029 flat angles C4'-P-C4' energy: -125.334 flat angles P-C4'-P energy: -74.156 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -687.689067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.689067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.689067 (E_RNA) where: Base-Base interactions energy: -287.258 where: short stacking energy: -218.416 Base-Backbone interact. energy: -1.016 local terms energy: -399.415156 where: bonds (distance) C4'-P energy: -127.194 bonds (distance) P-C4' energy: -134.621 flat angles C4'-P-C4' energy: -111.585 flat angles P-C4'-P energy: -51.944 tors. eta vs tors. theta energy: 25.930 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: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -572.683317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.683317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.683317 (E_RNA) where: Base-Base interactions energy: -183.045 where: short stacking energy: -176.128 Base-Backbone interact. energy: 6.471 local terms energy: -396.109472 where: bonds (distance) C4'-P energy: -120.157 bonds (distance) P-C4' energy: -138.326 flat angles C4'-P-C4' energy: -99.048 flat angles P-C4'-P energy: -63.555 tors. eta vs tors. theta energy: 24.976 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: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2258.710387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.710387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.710387 (E_RNA) where: Base-Base interactions energy: -1420.622 where: short stacking energy: -650.536 Base-Backbone interact. energy: -6.492 local terms energy: -831.596073 where: bonds (distance) C4'-P energy: -163.436 bonds (distance) P-C4' energy: -176.054 flat angles C4'-P-C4' energy: -168.335 flat angles P-C4'-P energy: -138.393 tors. eta vs tors. theta energy: -185.378 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: 7 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -1949.411143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.411143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.411143 (E_RNA) where: Base-Base interactions energy: -1215.161 where: short stacking energy: -617.442 Base-Backbone interact. energy: -2.120 local terms energy: -732.130363 where: bonds (distance) C4'-P energy: -155.247 bonds (distance) P-C4' energy: -149.677 flat angles C4'-P-C4' energy: -163.309 flat angles P-C4'-P energy: -105.432 tors. eta vs tors. theta energy: -158.466 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: 8 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -1672.305623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.305623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.305623 (E_RNA) where: Base-Base interactions energy: -981.885 where: short stacking energy: -556.229 Base-Backbone interact. energy: -2.312 local terms energy: -688.108486 where: bonds (distance) C4'-P energy: -142.660 bonds (distance) P-C4' energy: -154.309 flat angles C4'-P-C4' energy: -153.220 flat angles P-C4'-P energy: -96.161 tors. eta vs tors. theta energy: -141.759 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: 1 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -1390.974832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.974832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.974832 (E_RNA) where: Base-Base interactions energy: -778.569 where: short stacking energy: -419.850 Base-Backbone interact. energy: -0.353 local terms energy: -612.052898 where: bonds (distance) C4'-P energy: -153.395 bonds (distance) P-C4' energy: -130.499 flat angles C4'-P-C4' energy: -147.556 flat angles P-C4'-P energy: -85.404 tors. eta vs tors. theta energy: -95.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -1279.689773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.689773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.689773 (E_RNA) where: Base-Base interactions energy: -704.303 where: short stacking energy: -401.835 Base-Backbone interact. energy: -1.438 local terms energy: -573.948826 where: bonds (distance) C4'-P energy: -136.521 bonds (distance) P-C4' energy: -148.443 flat angles C4'-P-C4' energy: -129.831 flat angles P-C4'-P energy: -80.235 tors. eta vs tors. theta energy: -78.919 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: 3 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -865.481453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.481453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.481453 (E_RNA) where: Base-Base interactions energy: -382.480 where: short stacking energy: -247.305 Base-Backbone interact. energy: 0.281 local terms energy: -483.282697 where: bonds (distance) C4'-P energy: -118.754 bonds (distance) P-C4' energy: -148.082 flat angles C4'-P-C4' energy: -139.000 flat angles P-C4'-P energy: -76.233 tors. eta vs tors. theta energy: -1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -686.960749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.960749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.960749 (E_RNA) where: Base-Base interactions energy: -265.200 where: short stacking energy: -179.995 Base-Backbone interact. energy: -0.485 local terms energy: -421.275959 where: bonds (distance) C4'-P energy: -137.075 bonds (distance) P-C4' energy: -129.776 flat angles C4'-P-C4' energy: -123.565 flat angles P-C4'-P energy: -68.617 tors. eta vs tors. theta energy: 37.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -560.838184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.838184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.838184 (E_RNA) where: Base-Base interactions energy: -170.849 where: short stacking energy: -143.312 Base-Backbone interact. energy: 0.553 local terms energy: -390.542100 where: bonds (distance) C4'-P energy: -123.395 bonds (distance) P-C4' energy: -144.684 flat angles C4'-P-C4' energy: -110.205 flat angles P-C4'-P energy: -51.123 tors. eta vs tors. theta energy: 38.865 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: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2239.788584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.788584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.788584 (E_RNA) where: Base-Base interactions energy: -1469.714 where: short stacking energy: -649.318 Base-Backbone interact. energy: -0.286 local terms energy: -769.788648 where: bonds (distance) C4'-P energy: -159.898 bonds (distance) P-C4' energy: -169.100 flat angles C4'-P-C4' energy: -173.049 flat angles P-C4'-P energy: -101.192 tors. eta vs tors. theta energy: -166.549 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: 7 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -1953.611401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.611401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.611401 (E_RNA) where: Base-Base interactions energy: -1190.009 where: short stacking energy: -630.311 Base-Backbone interact. energy: -2.375 local terms energy: -761.226764 where: bonds (distance) C4'-P energy: -156.861 bonds (distance) P-C4' energy: -167.331 flat angles C4'-P-C4' energy: -157.278 flat angles P-C4'-P energy: -117.184 tors. eta vs tors. theta energy: -162.573 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: 8 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -1762.967690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.967690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.967690 (E_RNA) where: Base-Base interactions energy: -1026.026 where: short stacking energy: -562.222 Base-Backbone interact. energy: -0.239 local terms energy: -736.702591 where: bonds (distance) C4'-P energy: -146.196 bonds (distance) P-C4' energy: -159.530 flat angles C4'-P-C4' energy: -167.660 flat angles P-C4'-P energy: -106.670 tors. eta vs tors. theta energy: -156.646 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: 1 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -1442.695910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.695910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.695910 (E_RNA) where: Base-Base interactions energy: -799.032 where: short stacking energy: -449.417 Base-Backbone interact. energy: 1.808 local terms energy: -645.471517 where: bonds (distance) C4'-P energy: -148.474 bonds (distance) P-C4' energy: -157.496 flat angles C4'-P-C4' energy: -143.524 flat angles P-C4'-P energy: -91.070 tors. eta vs tors. theta energy: -104.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -1250.858605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.858605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.858605 (E_RNA) where: Base-Base interactions energy: -711.434 where: short stacking energy: -383.985 Base-Backbone interact. energy: -3.245 local terms energy: -536.180313 where: bonds (distance) C4'-P energy: -128.093 bonds (distance) P-C4' energy: -121.225 flat angles C4'-P-C4' energy: -129.550 flat angles P-C4'-P energy: -87.627 tors. eta vs tors. theta energy: -69.685 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: 3 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -849.754733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.754733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.754733 (E_RNA) where: Base-Base interactions energy: -368.168 where: short stacking energy: -255.035 Base-Backbone interact. energy: 1.376 local terms energy: -482.962136 where: bonds (distance) C4'-P energy: -118.592 bonds (distance) P-C4' energy: -151.448 flat angles C4'-P-C4' energy: -123.144 flat angles P-C4'-P energy: -86.773 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -676.109842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.109842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.109842 (E_RNA) where: Base-Base interactions energy: -258.734 where: short stacking energy: -187.073 Base-Backbone interact. energy: 1.837 local terms energy: -419.212758 where: bonds (distance) C4'-P energy: -127.254 bonds (distance) P-C4' energy: -150.321 flat angles C4'-P-C4' energy: -112.531 flat angles P-C4'-P energy: -66.952 tors. eta vs tors. theta energy: 37.845 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: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -608.288086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.288086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.288086 (E_RNA) where: Base-Base interactions energy: -217.922 where: short stacking energy: -162.051 Base-Backbone interact. energy: 1.115 local terms energy: -391.481174 where: bonds (distance) C4'-P energy: -129.947 bonds (distance) P-C4' energy: -131.884 flat angles C4'-P-C4' energy: -120.450 flat angles P-C4'-P energy: -45.246 tors. eta vs tors. theta energy: 36.045 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: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2271.495529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.495529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.495529 (E_RNA) where: Base-Base interactions energy: -1501.130 where: short stacking energy: -668.074 Base-Backbone interact. energy: -2.657 local terms energy: -767.708000 where: bonds (distance) C4'-P energy: -155.142 bonds (distance) P-C4' energy: -170.148 flat angles C4'-P-C4' energy: -158.927 flat angles P-C4'-P energy: -105.188 tors. eta vs tors. theta energy: -178.304 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: 7 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -1916.186391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.186391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.186391 (E_RNA) where: Base-Base interactions energy: -1188.890 where: short stacking energy: -610.014 Base-Backbone interact. energy: -3.091 local terms energy: -724.205540 where: bonds (distance) C4'-P energy: -142.000 bonds (distance) P-C4' energy: -154.277 flat angles C4'-P-C4' energy: -159.769 flat angles P-C4'-P energy: -108.801 tors. eta vs tors. theta energy: -159.358 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: 8 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -1721.802669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.802669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.802669 (E_RNA) where: Base-Base interactions energy: -984.210 where: short stacking energy: -525.042 Base-Backbone interact. energy: 0.792 local terms energy: -738.384843 where: bonds (distance) C4'-P energy: -156.328 bonds (distance) P-C4' energy: -168.782 flat angles C4'-P-C4' energy: -168.999 flat angles P-C4'-P energy: -96.502 tors. eta vs tors. theta energy: -147.772 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: 1 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -1366.066506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.066506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.066506 (E_RNA) where: Base-Base interactions energy: -761.819 where: short stacking energy: -437.226 Base-Backbone interact. energy: -2.607 local terms energy: -601.641252 where: bonds (distance) C4'-P energy: -136.287 bonds (distance) P-C4' energy: -155.326 flat angles C4'-P-C4' energy: -148.639 flat angles P-C4'-P energy: -85.993 tors. eta vs tors. theta energy: -75.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -1240.900012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.900012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.900012 (E_RNA) where: Base-Base interactions energy: -696.900 where: short stacking energy: -357.999 Base-Backbone interact. energy: -0.420 local terms energy: -543.580501 where: bonds (distance) C4'-P energy: -148.895 bonds (distance) P-C4' energy: -152.148 flat angles C4'-P-C4' energy: -117.106 flat angles P-C4'-P energy: -74.276 tors. eta vs tors. theta energy: -51.155 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: 3 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -855.011018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.011018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.011018 (E_RNA) where: Base-Base interactions energy: -391.769 where: short stacking energy: -256.964 Base-Backbone interact. energy: -0.096 local terms energy: -463.145556 where: bonds (distance) C4'-P energy: -120.832 bonds (distance) P-C4' energy: -168.975 flat angles C4'-P-C4' energy: -104.100 flat angles P-C4'-P energy: -68.663 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -710.390480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.390480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.390480 (E_RNA) where: Base-Base interactions energy: -253.560 where: short stacking energy: -177.416 Base-Backbone interact. energy: 1.252 local terms energy: -458.082708 where: bonds (distance) C4'-P energy: -143.852 bonds (distance) P-C4' energy: -139.189 flat angles C4'-P-C4' energy: -123.017 flat angles P-C4'-P energy: -84.697 tors. eta vs tors. theta energy: 32.672 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: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -577.120648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.120648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.120648 (E_RNA) where: Base-Base interactions energy: -178.458 where: short stacking energy: -146.336 Base-Backbone interact. energy: 3.280 local terms energy: -401.942631 where: bonds (distance) C4'-P energy: -123.430 bonds (distance) P-C4' energy: -157.404 flat angles C4'-P-C4' energy: -107.292 flat angles P-C4'-P energy: -48.034 tors. eta vs tors. theta energy: 34.217 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: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2279.455394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.455394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.455394 (E_RNA) where: Base-Base interactions energy: -1503.861 where: short stacking energy: -670.427 Base-Backbone interact. energy: -3.676 local terms energy: -771.918276 where: bonds (distance) C4'-P energy: -136.541 bonds (distance) P-C4' energy: -159.375 flat angles C4'-P-C4' energy: -176.135 flat angles P-C4'-P energy: -114.231 tors. eta vs tors. theta energy: -185.637 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: 7 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -1907.743964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.743964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.743964 (E_RNA) where: Base-Base interactions energy: -1195.607 where: short stacking energy: -611.220 Base-Backbone interact. energy: -4.838 local terms energy: -707.298968 where: bonds (distance) C4'-P energy: -142.433 bonds (distance) P-C4' energy: -145.080 flat angles C4'-P-C4' energy: -169.431 flat angles P-C4'-P energy: -95.616 tors. eta vs tors. theta energy: -154.738 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: 8 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -1681.414232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.414232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.414232 (E_RNA) where: Base-Base interactions energy: -970.142 where: short stacking energy: -522.440 Base-Backbone interact. energy: 2.861 local terms energy: -714.132850 where: bonds (distance) C4'-P energy: -153.101 bonds (distance) P-C4' energy: -161.022 flat angles C4'-P-C4' energy: -157.594 flat angles P-C4'-P energy: -99.343 tors. eta vs tors. theta energy: -143.073 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: 1 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -1415.752421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.752421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.752421 (E_RNA) where: Base-Base interactions energy: -790.041 where: short stacking energy: -461.396 Base-Backbone interact. energy: -0.270 local terms energy: -625.441994 where: bonds (distance) C4'-P energy: -141.398 bonds (distance) P-C4' energy: -155.085 flat angles C4'-P-C4' energy: -146.970 flat angles P-C4'-P energy: -90.764 tors. eta vs tors. theta energy: -91.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -1211.285400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.285400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.285400 (E_RNA) where: Base-Base interactions energy: -678.812 where: short stacking energy: -363.001 Base-Backbone interact. energy: -2.746 local terms energy: -529.728265 where: bonds (distance) C4'-P energy: -144.760 bonds (distance) P-C4' energy: -140.730 flat angles C4'-P-C4' energy: -120.169 flat angles P-C4'-P energy: -82.279 tors. eta vs tors. theta energy: -41.791 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: 3 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -847.064711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.064711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.064711 (E_RNA) where: Base-Base interactions energy: -376.396 where: short stacking energy: -237.849 Base-Backbone interact. energy: 2.329 local terms energy: -472.997941 where: bonds (distance) C4'-P energy: -128.083 bonds (distance) P-C4' energy: -132.328 flat angles C4'-P-C4' energy: -135.600 flat angles P-C4'-P energy: -70.113 tors. eta vs tors. theta energy: -6.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -694.184836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.184836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.184836 (E_RNA) where: Base-Base interactions energy: -267.892 where: short stacking energy: -188.187 Base-Backbone interact. energy: -2.354 local terms energy: -423.939569 where: bonds (distance) C4'-P energy: -121.290 bonds (distance) P-C4' energy: -150.152 flat angles C4'-P-C4' energy: -102.476 flat angles P-C4'-P energy: -80.582 tors. eta vs tors. theta energy: 30.559 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: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -547.734112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.734112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.734112 (E_RNA) where: Base-Base interactions energy: -191.750 where: short stacking energy: -161.031 Base-Backbone interact. energy: -1.331 local terms energy: -354.653434 where: bonds (distance) C4'-P energy: -122.253 bonds (distance) P-C4' energy: -118.717 flat angles C4'-P-C4' energy: -104.954 flat angles P-C4'-P energy: -51.952 tors. eta vs tors. theta energy: 43.222 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: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2306.974487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.974487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.974487 (E_RNA) where: Base-Base interactions energy: -1493.511 where: short stacking energy: -683.872 Base-Backbone interact. energy: 0.592 local terms energy: -814.055186 where: bonds (distance) C4'-P energy: -159.169 bonds (distance) P-C4' energy: -175.446 flat angles C4'-P-C4' energy: -189.654 flat angles P-C4'-P energy: -114.637 tors. eta vs tors. theta energy: -175.150 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: 7 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -1919.785895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.785895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.785895 (E_RNA) where: Base-Base interactions energy: -1182.282 where: short stacking energy: -576.077 Base-Backbone interact. energy: -3.292 local terms energy: -734.212802 where: bonds (distance) C4'-P energy: -146.423 bonds (distance) P-C4' energy: -172.041 flat angles C4'-P-C4' energy: -182.370 flat angles P-C4'-P energy: -104.613 tors. eta vs tors. theta energy: -128.766 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: 8 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -1696.531933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.531933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.531933 (E_RNA) where: Base-Base interactions energy: -987.064 where: short stacking energy: -560.716 Base-Backbone interact. energy: -2.552 local terms energy: -706.915810 where: bonds (distance) C4'-P energy: -147.165 bonds (distance) P-C4' energy: -160.548 flat angles C4'-P-C4' energy: -167.842 flat angles P-C4'-P energy: -96.308 tors. eta vs tors. theta energy: -135.053 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: 1 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -1361.799146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.799146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.799146 (E_RNA) where: Base-Base interactions energy: -745.833 where: short stacking energy: -417.065 Base-Backbone interact. energy: -1.916 local terms energy: -614.050853 where: bonds (distance) C4'-P energy: -135.085 bonds (distance) P-C4' energy: -162.253 flat angles C4'-P-C4' energy: -134.589 flat angles P-C4'-P energy: -88.422 tors. eta vs tors. theta energy: -93.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -1206.941284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.941284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.941284 (E_RNA) where: Base-Base interactions energy: -678.005 where: short stacking energy: -362.197 Base-Backbone interact. energy: 1.981 local terms energy: -530.917276 where: bonds (distance) C4'-P energy: -144.793 bonds (distance) P-C4' energy: -141.869 flat angles C4'-P-C4' energy: -129.293 flat angles P-C4'-P energy: -61.555 tors. eta vs tors. theta energy: -53.408 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: 3 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -884.866340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.866340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.866340 (E_RNA) where: Base-Base interactions energy: -430.350 where: short stacking energy: -285.596 Base-Backbone interact. energy: 1.053 local terms energy: -455.569795 where: bonds (distance) C4'-P energy: -132.964 bonds (distance) P-C4' energy: -142.078 flat angles C4'-P-C4' energy: -95.988 flat angles P-C4'-P energy: -69.392 tors. eta vs tors. theta energy: -15.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -690.971135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.971135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.971135 (E_RNA) where: Base-Base interactions energy: -270.183 where: short stacking energy: -200.737 Base-Backbone interact. energy: -0.467 local terms energy: -420.320963 where: bonds (distance) C4'-P energy: -119.311 bonds (distance) P-C4' energy: -140.728 flat angles C4'-P-C4' energy: -110.261 flat angles P-C4'-P energy: -69.720 tors. eta vs tors. theta energy: 19.699 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: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -538.142057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.142057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.142057 (E_RNA) where: Base-Base interactions energy: -183.454 where: short stacking energy: -148.795 Base-Backbone interact. energy: -0.279 local terms energy: -354.408940 where: bonds (distance) C4'-P energy: -120.314 bonds (distance) P-C4' energy: -125.040 flat angles C4'-P-C4' energy: -109.243 flat angles P-C4'-P energy: -57.550 tors. eta vs tors. theta energy: 57.738 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: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2337.003462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.003462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.003462 (E_RNA) where: Base-Base interactions energy: -1525.425 where: short stacking energy: -715.576 Base-Backbone interact. energy: -4.089 local terms energy: -807.489070 where: bonds (distance) C4'-P energy: -153.010 bonds (distance) P-C4' energy: -166.026 flat angles C4'-P-C4' energy: -178.015 flat angles P-C4'-P energy: -119.470 tors. eta vs tors. theta energy: -190.968 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: 7 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -1907.939077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.939077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.939077 (E_RNA) where: Base-Base interactions energy: -1156.308 where: short stacking energy: -553.775 Base-Backbone interact. energy: -4.641 local terms energy: -746.989566 where: bonds (distance) C4'-P energy: -154.416 bonds (distance) P-C4' energy: -177.545 flat angles C4'-P-C4' energy: -165.196 flat angles P-C4'-P energy: -104.121 tors. eta vs tors. theta energy: -145.712 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: 8 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -1706.428772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.428772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.428772 (E_RNA) where: Base-Base interactions energy: -1002.179 where: short stacking energy: -550.795 Base-Backbone interact. energy: -0.522 local terms energy: -703.728122 where: bonds (distance) C4'-P energy: -138.170 bonds (distance) P-C4' energy: -152.295 flat angles C4'-P-C4' energy: -161.027 flat angles P-C4'-P energy: -108.302 tors. eta vs tors. theta energy: -143.936 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: 1 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -1362.146071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.146071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.146071 (E_RNA) where: Base-Base interactions energy: -755.167 where: short stacking energy: -436.254 Base-Backbone interact. energy: -2.770 local terms energy: -604.209190 where: bonds (distance) C4'-P energy: -135.332 bonds (distance) P-C4' energy: -143.204 flat angles C4'-P-C4' energy: -143.866 flat angles P-C4'-P energy: -90.521 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -1300.012782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.012782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.012782 (E_RNA) where: Base-Base interactions energy: -703.188 where: short stacking energy: -394.190 Base-Backbone interact. energy: -0.962 local terms energy: -595.863220 where: bonds (distance) C4'-P energy: -143.233 bonds (distance) P-C4' energy: -147.183 flat angles C4'-P-C4' energy: -132.490 flat angles P-C4'-P energy: -97.670 tors. eta vs tors. theta energy: -75.287 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: 3 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -860.315637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.315637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.315637 (E_RNA) where: Base-Base interactions energy: -390.537 where: short stacking energy: -254.711 Base-Backbone interact. energy: -3.503 local terms energy: -466.275472 where: bonds (distance) C4'-P energy: -120.239 bonds (distance) P-C4' energy: -147.707 flat angles C4'-P-C4' energy: -120.940 flat angles P-C4'-P energy: -71.312 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -690.440057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.440057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.440057 (E_RNA) where: Base-Base interactions energy: -264.084 where: short stacking energy: -202.103 Base-Backbone interact. energy: 4.575 local terms energy: -430.931053 where: bonds (distance) C4'-P energy: -132.450 bonds (distance) P-C4' energy: -144.761 flat angles C4'-P-C4' energy: -113.811 flat angles P-C4'-P energy: -59.569 tors. eta vs tors. theta energy: 19.659 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: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -572.961569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.961569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.961569 (E_RNA) where: Base-Base interactions energy: -206.766 where: short stacking energy: -158.308 Base-Backbone interact. energy: 3.475 local terms energy: -369.670264 where: bonds (distance) C4'-P energy: -121.354 bonds (distance) P-C4' energy: -130.203 flat angles C4'-P-C4' energy: -109.964 flat angles P-C4'-P energy: -56.424 tors. eta vs tors. theta energy: 48.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2335.359384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.359384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.359384 (E_RNA) where: Base-Base interactions energy: -1542.268 where: short stacking energy: -716.631 Base-Backbone interact. energy: -4.171 local terms energy: -788.920015 where: bonds (distance) C4'-P energy: -149.687 bonds (distance) P-C4' energy: -156.228 flat angles C4'-P-C4' energy: -174.637 flat angles P-C4'-P energy: -113.317 tors. eta vs tors. theta energy: -195.051 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: 7 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -1902.538733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.538733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.538733 (E_RNA) where: Base-Base interactions energy: -1154.933 where: short stacking energy: -587.211 Base-Backbone interact. energy: -1.351 local terms energy: -746.254785 where: bonds (distance) C4'-P energy: -166.040 bonds (distance) P-C4' energy: -150.201 flat angles C4'-P-C4' energy: -173.578 flat angles P-C4'-P energy: -110.198 tors. eta vs tors. theta energy: -146.238 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: 8 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -1678.333168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.333168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.333168 (E_RNA) where: Base-Base interactions energy: -1017.635 where: short stacking energy: -519.953 Base-Backbone interact. energy: -2.066 local terms energy: -658.631886 where: bonds (distance) C4'-P energy: -127.119 bonds (distance) P-C4' energy: -154.883 flat angles C4'-P-C4' energy: -158.248 flat angles P-C4'-P energy: -101.666 tors. eta vs tors. theta energy: -116.717 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: 1 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -1352.700901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.700901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.700901 (E_RNA) where: Base-Base interactions energy: -733.668 where: short stacking energy: -426.668 Base-Backbone interact. energy: -0.721 local terms energy: -618.311448 where: bonds (distance) C4'-P energy: -171.140 bonds (distance) P-C4' energy: -152.672 flat angles C4'-P-C4' energy: -152.379 flat angles P-C4'-P energy: -64.008 tors. eta vs tors. theta energy: -78.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -1290.761171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.761171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.761171 (E_RNA) where: Base-Base interactions energy: -698.256 where: short stacking energy: -376.769 Base-Backbone interact. energy: -1.029 local terms energy: -591.476054 where: bonds (distance) C4'-P energy: -133.021 bonds (distance) P-C4' energy: -142.418 flat angles C4'-P-C4' energy: -162.943 flat angles P-C4'-P energy: -90.835 tors. eta vs tors. theta energy: -62.258 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: 3 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -852.184759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.184759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.184759 (E_RNA) where: Base-Base interactions energy: -368.772 where: short stacking energy: -227.440 Base-Backbone interact. energy: -3.845 local terms energy: -479.568037 where: bonds (distance) C4'-P energy: -112.915 bonds (distance) P-C4' energy: -166.959 flat angles C4'-P-C4' energy: -104.769 flat angles P-C4'-P energy: -90.075 tors. eta vs tors. theta energy: -4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -720.858789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.858789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.858789 (E_RNA) where: Base-Base interactions energy: -275.267 where: short stacking energy: -207.464 Base-Backbone interact. energy: 6.160 local terms energy: -451.751194 where: bonds (distance) C4'-P energy: -143.750 bonds (distance) P-C4' energy: -148.255 flat angles C4'-P-C4' energy: -102.331 flat angles P-C4'-P energy: -68.453 tors. eta vs tors. theta energy: 11.037 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: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -585.511299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.511299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.511299 (E_RNA) where: Base-Base interactions energy: -216.792 where: short stacking energy: -186.823 Base-Backbone interact. energy: 10.818 local terms energy: -379.537365 where: bonds (distance) C4'-P energy: -129.991 bonds (distance) P-C4' energy: -126.497 flat angles C4'-P-C4' energy: -100.562 flat angles P-C4'-P energy: -57.628 tors. eta vs tors. theta energy: 35.141 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: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2320.456193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.456193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.456193 (E_RNA) where: Base-Base interactions energy: -1531.933 where: short stacking energy: -717.416 Base-Backbone interact. energy: -2.011 local terms energy: -786.512235 where: bonds (distance) C4'-P energy: -163.997 bonds (distance) P-C4' energy: -156.026 flat angles C4'-P-C4' energy: -172.509 flat angles P-C4'-P energy: -111.465 tors. eta vs tors. theta energy: -182.515 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: 7 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -1918.050699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.050699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.050699 (E_RNA) where: Base-Base interactions energy: -1199.101 where: short stacking energy: -593.367 Base-Backbone interact. energy: -3.027 local terms energy: -715.923113 where: bonds (distance) C4'-P energy: -142.902 bonds (distance) P-C4' energy: -155.194 flat angles C4'-P-C4' energy: -155.617 flat angles P-C4'-P energy: -109.033 tors. eta vs tors. theta energy: -153.177 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: 8 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -1681.869308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.869308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.869308 (E_RNA) where: Base-Base interactions energy: -998.721 where: short stacking energy: -554.093 Base-Backbone interact. energy: -1.467 local terms energy: -681.681345 where: bonds (distance) C4'-P energy: -146.199 bonds (distance) P-C4' energy: -151.534 flat angles C4'-P-C4' energy: -160.076 flat angles P-C4'-P energy: -96.560 tors. eta vs tors. theta energy: -127.313 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: 1 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -1373.900477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.900477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.900477 (E_RNA) where: Base-Base interactions energy: -753.292 where: short stacking energy: -443.617 Base-Backbone interact. energy: 0.191 local terms energy: -620.799388 where: bonds (distance) C4'-P energy: -142.752 bonds (distance) P-C4' energy: -161.289 flat angles C4'-P-C4' energy: -155.631 flat angles P-C4'-P energy: -83.600 tors. eta vs tors. theta energy: -77.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -1299.387975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.387975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.387975 (E_RNA) where: Base-Base interactions energy: -710.982 where: short stacking energy: -378.364 Base-Backbone interact. energy: -1.912 local terms energy: -586.493571 where: bonds (distance) C4'-P energy: -136.267 bonds (distance) P-C4' energy: -148.343 flat angles C4'-P-C4' energy: -142.949 flat angles P-C4'-P energy: -83.262 tors. eta vs tors. theta energy: -75.673 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: 3 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -858.807295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.807295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.807295 (E_RNA) where: Base-Base interactions energy: -388.955 where: short stacking energy: -248.406 Base-Backbone interact. energy: 0.178 local terms energy: -470.030947 where: bonds (distance) C4'-P energy: -143.297 bonds (distance) P-C4' energy: -126.113 flat angles C4'-P-C4' energy: -126.416 flat angles P-C4'-P energy: -78.971 tors. eta vs tors. theta energy: 4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -714.095640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.095640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.095640 (E_RNA) where: Base-Base interactions energy: -300.596 where: short stacking energy: -175.443 Base-Backbone interact. energy: 4.469 local terms energy: -417.968316 where: bonds (distance) C4'-P energy: -133.863 bonds (distance) P-C4' energy: -145.264 flat angles C4'-P-C4' energy: -101.745 flat angles P-C4'-P energy: -67.777 tors. eta vs tors. theta energy: 30.681 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: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -532.719916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.719916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.719916 (E_RNA) where: Base-Base interactions energy: -163.279 where: short stacking energy: -133.064 Base-Backbone interact. energy: -2.004 local terms energy: -367.437123 where: bonds (distance) C4'-P energy: -105.378 bonds (distance) P-C4' energy: -141.735 flat angles C4'-P-C4' energy: -118.930 flat angles P-C4'-P energy: -51.223 tors. eta vs tors. theta energy: 49.829 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: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2317.127528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.127528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.127528 (E_RNA) where: Base-Base interactions energy: -1516.225 where: short stacking energy: -666.795 Base-Backbone interact. energy: -2.676 local terms energy: -798.226245 where: bonds (distance) C4'-P energy: -163.771 bonds (distance) P-C4' energy: -166.759 flat angles C4'-P-C4' energy: -173.403 flat angles P-C4'-P energy: -104.852 tors. eta vs tors. theta energy: -189.442 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: 7 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -1913.255125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.255125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.255125 (E_RNA) where: Base-Base interactions energy: -1183.733 where: short stacking energy: -580.068 Base-Backbone interact. energy: -2.569 local terms energy: -726.952644 where: bonds (distance) C4'-P energy: -147.355 bonds (distance) P-C4' energy: -165.459 flat angles C4'-P-C4' energy: -159.887 flat angles P-C4'-P energy: -116.579 tors. eta vs tors. theta energy: -137.674 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: 8 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -1632.832372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.832372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.832372 (E_RNA) where: Base-Base interactions energy: -977.571 where: short stacking energy: -507.850 Base-Backbone interact. energy: -2.247 local terms energy: -653.014174 where: bonds (distance) C4'-P energy: -139.259 bonds (distance) P-C4' energy: -142.300 flat angles C4'-P-C4' energy: -151.630 flat angles P-C4'-P energy: -103.336 tors. eta vs tors. theta energy: -116.488 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: 1 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -1410.011854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.011854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.011854 (E_RNA) where: Base-Base interactions energy: -779.784 where: short stacking energy: -454.383 Base-Backbone interact. energy: -3.284 local terms energy: -626.944231 where: bonds (distance) C4'-P energy: -154.444 bonds (distance) P-C4' energy: -151.988 flat angles C4'-P-C4' energy: -147.716 flat angles P-C4'-P energy: -80.250 tors. eta vs tors. theta energy: -92.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -1262.746235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.746235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.746235 (E_RNA) where: Base-Base interactions energy: -731.139 where: short stacking energy: -381.837 Base-Backbone interact. energy: 12.310 local terms energy: -543.917923 where: bonds (distance) C4'-P energy: -135.789 bonds (distance) P-C4' energy: -145.335 flat angles C4'-P-C4' energy: -138.747 flat angles P-C4'-P energy: -74.230 tors. eta vs tors. theta energy: -49.817 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: 3 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -916.060785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.060785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.060785 (E_RNA) where: Base-Base interactions energy: -426.943 where: short stacking energy: -250.323 Base-Backbone interact. energy: 1.574 local terms energy: -490.692590 where: bonds (distance) C4'-P energy: -148.323 bonds (distance) P-C4' energy: -149.978 flat angles C4'-P-C4' energy: -124.734 flat angles P-C4'-P energy: -83.214 tors. eta vs tors. theta energy: 15.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -744.061836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.061836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.061836 (E_RNA) where: Base-Base interactions energy: -326.334 where: short stacking energy: -201.522 Base-Backbone interact. energy: 1.479 local terms energy: -419.206707 where: bonds (distance) C4'-P energy: -123.496 bonds (distance) P-C4' energy: -143.985 flat angles C4'-P-C4' energy: -108.622 flat angles P-C4'-P energy: -53.512 tors. eta vs tors. theta energy: 10.409 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: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -545.413914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.413914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.413914 (E_RNA) where: Base-Base interactions energy: -161.658 where: short stacking energy: -138.445 Base-Backbone interact. energy: 0.846 local terms energy: -384.602389 where: bonds (distance) C4'-P energy: -137.000 bonds (distance) P-C4' energy: -132.709 flat angles C4'-P-C4' energy: -100.755 flat angles P-C4'-P energy: -60.585 tors. eta vs tors. theta energy: 46.447 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: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2210.405637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.405637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.405637 (E_RNA) where: Base-Base interactions energy: -1455.080 where: short stacking energy: -656.463 Base-Backbone interact. energy: -5.993 local terms energy: -749.333067 where: bonds (distance) C4'-P energy: -159.684 bonds (distance) P-C4' energy: -151.674 flat angles C4'-P-C4' energy: -163.559 flat angles P-C4'-P energy: -106.309 tors. eta vs tors. theta energy: -168.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -1946.061546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.061546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.061546 (E_RNA) where: Base-Base interactions energy: -1208.898 where: short stacking energy: -626.447 Base-Backbone interact. energy: -7.390 local terms energy: -729.773345 where: bonds (distance) C4'-P energy: -152.542 bonds (distance) P-C4' energy: -151.217 flat angles C4'-P-C4' energy: -170.319 flat angles P-C4'-P energy: -97.185 tors. eta vs tors. theta energy: -158.509 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: 8 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -1644.386708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.386708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.386708 (E_RNA) where: Base-Base interactions energy: -991.325 where: short stacking energy: -502.269 Base-Backbone interact. energy: 3.181 local terms energy: -656.242510 where: bonds (distance) C4'-P energy: -142.035 bonds (distance) P-C4' energy: -166.354 flat angles C4'-P-C4' energy: -155.230 flat angles P-C4'-P energy: -88.810 tors. eta vs tors. theta energy: -103.815 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: 1 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -1433.515662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.515662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.515662 (E_RNA) where: Base-Base interactions energy: -757.671 where: short stacking energy: -437.565 Base-Backbone interact. energy: 3.361 local terms energy: -679.205485 where: bonds (distance) C4'-P energy: -144.649 bonds (distance) P-C4' energy: -167.096 flat angles C4'-P-C4' energy: -164.555 flat angles P-C4'-P energy: -103.054 tors. eta vs tors. theta energy: -99.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -1242.048629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.048629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.048629 (E_RNA) where: Base-Base interactions energy: -724.967 where: short stacking energy: -382.838 Base-Backbone interact. energy: -1.800 local terms energy: -515.282428 where: bonds (distance) C4'-P energy: -119.728 bonds (distance) P-C4' energy: -136.220 flat angles C4'-P-C4' energy: -129.620 flat angles P-C4'-P energy: -82.222 tors. eta vs tors. theta energy: -47.492 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: 3 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -931.567181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.567181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.567181 (E_RNA) where: Base-Base interactions energy: -431.327 where: short stacking energy: -271.815 Base-Backbone interact. energy: -1.042 local terms energy: -499.198089 where: bonds (distance) C4'-P energy: -113.782 bonds (distance) P-C4' energy: -148.902 flat angles C4'-P-C4' energy: -138.944 flat angles P-C4'-P energy: -91.405 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -687.955956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.955956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.955956 (E_RNA) where: Base-Base interactions energy: -262.731 where: short stacking energy: -185.596 Base-Backbone interact. energy: -3.407 local terms energy: -421.817915 where: bonds (distance) C4'-P energy: -123.607 bonds (distance) P-C4' energy: -132.584 flat angles C4'-P-C4' energy: -126.918 flat angles P-C4'-P energy: -70.207 tors. eta vs tors. theta energy: 31.498 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: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -557.323899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.323899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.323899 (E_RNA) where: Base-Base interactions energy: -152.520 where: short stacking energy: -134.431 Base-Backbone interact. energy: -3.078 local terms energy: -401.725870 where: bonds (distance) C4'-P energy: -114.019 bonds (distance) P-C4' energy: -133.295 flat angles C4'-P-C4' energy: -109.795 flat angles P-C4'-P energy: -83.569 tors. eta vs tors. theta energy: 38.952 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: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2260.240073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.240073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.240073 (E_RNA) where: Base-Base interactions energy: -1497.103 where: short stacking energy: -670.383 Base-Backbone interact. energy: -2.853 local terms energy: -760.284004 where: bonds (distance) C4'-P energy: -161.443 bonds (distance) P-C4' energy: -144.941 flat angles C4'-P-C4' energy: -169.817 flat angles P-C4'-P energy: -108.651 tors. eta vs tors. theta energy: -175.432 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: 7 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -1934.179194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.179194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.179194 (E_RNA) where: Base-Base interactions energy: -1228.690 where: short stacking energy: -610.794 Base-Backbone interact. energy: -0.950 local terms energy: -704.539119 where: bonds (distance) C4'-P energy: -149.098 bonds (distance) P-C4' energy: -143.874 flat angles C4'-P-C4' energy: -176.613 flat angles P-C4'-P energy: -100.846 tors. eta vs tors. theta energy: -134.108 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: 8 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -1607.988493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.988493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.988493 (E_RNA) where: Base-Base interactions energy: -945.940 where: short stacking energy: -495.902 Base-Backbone interact. energy: -0.960 local terms energy: -661.088985 where: bonds (distance) C4'-P energy: -146.273 bonds (distance) P-C4' energy: -161.484 flat angles C4'-P-C4' energy: -147.502 flat angles P-C4'-P energy: -89.956 tors. eta vs tors. theta energy: -115.874 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: 1 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -1444.127036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.127036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.127036 (E_RNA) where: Base-Base interactions energy: -818.226 where: short stacking energy: -463.098 Base-Backbone interact. energy: 0.103 local terms energy: -626.003634 where: bonds (distance) C4'-P energy: -135.340 bonds (distance) P-C4' energy: -149.538 flat angles C4'-P-C4' energy: -155.248 flat angles P-C4'-P energy: -89.758 tors. eta vs tors. theta energy: -96.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -1327.645612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.645612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.645612 (E_RNA) where: Base-Base interactions energy: -735.734 where: short stacking energy: -369.033 Base-Backbone interact. energy: -3.162 local terms energy: -588.749899 where: bonds (distance) C4'-P energy: -142.058 bonds (distance) P-C4' energy: -150.405 flat angles C4'-P-C4' energy: -143.440 flat angles P-C4'-P energy: -88.375 tors. eta vs tors. theta energy: -64.473 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: 3 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -908.795903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.795903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.795903 (E_RNA) where: Base-Base interactions energy: -445.253 where: short stacking energy: -244.310 Base-Backbone interact. energy: 3.198 local terms energy: -466.740104 where: bonds (distance) C4'-P energy: -115.647 bonds (distance) P-C4' energy: -127.272 flat angles C4'-P-C4' energy: -128.778 flat angles P-C4'-P energy: -96.868 tors. eta vs tors. theta energy: 1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -703.793490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.793490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.793490 (E_RNA) where: Base-Base interactions energy: -305.832 where: short stacking energy: -241.495 Base-Backbone interact. energy: 1.143 local terms energy: -399.104607 where: bonds (distance) C4'-P energy: -113.781 bonds (distance) P-C4' energy: -127.148 flat angles C4'-P-C4' energy: -112.026 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -2.349 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: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -543.701607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.701607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.701607 (E_RNA) where: Base-Base interactions energy: -155.230 where: short stacking energy: -145.965 Base-Backbone interact. energy: -1.730 local terms energy: -386.742404 where: bonds (distance) C4'-P energy: -139.132 bonds (distance) P-C4' energy: -119.376 flat angles C4'-P-C4' energy: -106.426 flat angles P-C4'-P energy: -64.272 tors. eta vs tors. theta energy: 42.463 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: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2314.774648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.774648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.774648 (E_RNA) where: Base-Base interactions energy: -1516.207 where: short stacking energy: -688.113 Base-Backbone interact. energy: -6.120 local terms energy: -792.447775 where: bonds (distance) C4'-P energy: -153.832 bonds (distance) P-C4' energy: -163.383 flat angles C4'-P-C4' energy: -178.525 flat angles P-C4'-P energy: -105.803 tors. eta vs tors. theta energy: -190.905 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: 7 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -1962.501771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.501771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.501771 (E_RNA) where: Base-Base interactions energy: -1231.730 where: short stacking energy: -598.005 Base-Backbone interact. energy: -4.455 local terms energy: -726.316948 where: bonds (distance) C4'-P energy: -156.266 bonds (distance) P-C4' energy: -162.452 flat angles C4'-P-C4' energy: -172.130 flat angles P-C4'-P energy: -90.707 tors. eta vs tors. theta energy: -144.762 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: 8 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -1563.582561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.582561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.582561 (E_RNA) where: Base-Base interactions energy: -913.020 where: short stacking energy: -470.414 Base-Backbone interact. energy: 1.955 local terms energy: -652.517989 where: bonds (distance) C4'-P energy: -147.334 bonds (distance) P-C4' energy: -149.646 flat angles C4'-P-C4' energy: -144.074 flat angles P-C4'-P energy: -97.586 tors. eta vs tors. theta energy: -113.877 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: 1 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -1452.802875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.802875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.802875 (E_RNA) where: Base-Base interactions energy: -802.167 where: short stacking energy: -422.257 Base-Backbone interact. energy: -0.332 local terms energy: -650.303610 where: bonds (distance) C4'-P energy: -140.585 bonds (distance) P-C4' energy: -166.212 flat angles C4'-P-C4' energy: -147.668 flat angles P-C4'-P energy: -108.033 tors. eta vs tors. theta energy: -87.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -1291.511056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.511056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.511056 (E_RNA) where: Base-Base interactions energy: -713.407 where: short stacking energy: -392.497 Base-Backbone interact. energy: 1.019 local terms energy: -579.122586 where: bonds (distance) C4'-P energy: -146.602 bonds (distance) P-C4' energy: -148.101 flat angles C4'-P-C4' energy: -138.115 flat angles P-C4'-P energy: -82.708 tors. eta vs tors. theta energy: -63.596 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: 3 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -930.876179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.876179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.876179 (E_RNA) where: Base-Base interactions energy: -440.652 where: short stacking energy: -265.345 Base-Backbone interact. energy: 6.948 local terms energy: -497.171535 where: bonds (distance) C4'-P energy: -125.190 bonds (distance) P-C4' energy: -142.943 flat angles C4'-P-C4' energy: -127.425 flat angles P-C4'-P energy: -82.284 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -683.537928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.537928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.537928 (E_RNA) where: Base-Base interactions energy: -280.106 where: short stacking energy: -224.187 Base-Backbone interact. energy: 10.080 local terms energy: -413.511471 where: bonds (distance) C4'-P energy: -133.674 bonds (distance) P-C4' energy: -122.066 flat angles C4'-P-C4' energy: -113.098 flat angles P-C4'-P energy: -70.562 tors. eta vs tors. theta energy: 25.889 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: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -547.772274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.772274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.772274 (E_RNA) where: Base-Base interactions energy: -175.438 where: short stacking energy: -143.564 Base-Backbone interact. energy: -0.462 local terms energy: -371.872793 where: bonds (distance) C4'-P energy: -106.961 bonds (distance) P-C4' energy: -115.103 flat angles C4'-P-C4' energy: -102.887 flat angles P-C4'-P energy: -85.304 tors. eta vs tors. theta energy: 38.381 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: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2269.846358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.846358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.846358 (E_RNA) where: Base-Base interactions energy: -1474.496 where: short stacking energy: -614.481 Base-Backbone interact. energy: -4.404 local terms energy: -790.946563 where: bonds (distance) C4'-P energy: -164.941 bonds (distance) P-C4' energy: -152.652 flat angles C4'-P-C4' energy: -165.755 flat angles P-C4'-P energy: -115.064 tors. eta vs tors. theta energy: -192.535 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: 7 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -1935.574373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.574373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.574373 (E_RNA) where: Base-Base interactions energy: -1199.294 where: short stacking energy: -591.354 Base-Backbone interact. energy: -3.167 local terms energy: -733.113297 where: bonds (distance) C4'-P energy: -161.581 bonds (distance) P-C4' energy: -156.562 flat angles C4'-P-C4' energy: -164.360 flat angles P-C4'-P energy: -108.251 tors. eta vs tors. theta energy: -142.358 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: 8 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -1640.873865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.873865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.873865 (E_RNA) where: Base-Base interactions energy: -987.733 where: short stacking energy: -540.304 Base-Backbone interact. energy: -0.634 local terms energy: -652.507580 where: bonds (distance) C4'-P energy: -148.709 bonds (distance) P-C4' energy: -143.352 flat angles C4'-P-C4' energy: -147.000 flat angles P-C4'-P energy: -93.014 tors. eta vs tors. theta energy: -120.434 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: 1 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -1438.771375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.771375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.771375 (E_RNA) where: Base-Base interactions energy: -814.515 where: short stacking energy: -454.349 Base-Backbone interact. energy: 1.220 local terms energy: -625.476522 where: bonds (distance) C4'-P energy: -147.578 bonds (distance) P-C4' energy: -146.760 flat angles C4'-P-C4' energy: -154.569 flat angles P-C4'-P energy: -84.505 tors. eta vs tors. theta energy: -92.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -1243.705934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.705934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.705934 (E_RNA) where: Base-Base interactions energy: -665.615 where: short stacking energy: -371.780 Base-Backbone interact. energy: 0.447 local terms energy: -578.538093 where: bonds (distance) C4'-P energy: -149.350 bonds (distance) P-C4' energy: -149.045 flat angles C4'-P-C4' energy: -117.846 flat angles P-C4'-P energy: -87.384 tors. eta vs tors. theta energy: -74.913 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: 3 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -927.678633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.678633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.678633 (E_RNA) where: Base-Base interactions energy: -433.413 where: short stacking energy: -272.471 Base-Backbone interact. energy: 8.970 local terms energy: -503.235153 where: bonds (distance) C4'-P energy: -135.941 bonds (distance) P-C4' energy: -145.313 flat angles C4'-P-C4' energy: -124.170 flat angles P-C4'-P energy: -88.199 tors. eta vs tors. theta energy: -9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -656.629879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.629879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.629879 (E_RNA) where: Base-Base interactions energy: -231.346 where: short stacking energy: -172.347 Base-Backbone interact. energy: 5.888 local terms energy: -431.171027 where: bonds (distance) C4'-P energy: -134.829 bonds (distance) P-C4' energy: -135.606 flat angles C4'-P-C4' energy: -114.186 flat angles P-C4'-P energy: -92.278 tors. eta vs tors. theta energy: 45.728 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: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -558.849370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.849370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.849370 (E_RNA) where: Base-Base interactions energy: -181.183 where: short stacking energy: -138.747 Base-Backbone interact. energy: 3.210 local terms energy: -380.876565 where: bonds (distance) C4'-P energy: -129.748 bonds (distance) P-C4' energy: -151.585 flat angles C4'-P-C4' energy: -106.343 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: 50.432 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: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2277.276152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.276152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.276152 (E_RNA) where: Base-Base interactions energy: -1495.588 where: short stacking energy: -652.682 Base-Backbone interact. energy: -1.507 local terms energy: -780.181849 where: bonds (distance) C4'-P energy: -149.433 bonds (distance) P-C4' energy: -173.650 flat angles C4'-P-C4' energy: -171.492 flat angles P-C4'-P energy: -103.023 tors. eta vs tors. theta energy: -182.584 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: 7 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -1925.673791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.673791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.673791 (E_RNA) where: Base-Base interactions energy: -1176.600 where: short stacking energy: -581.606 Base-Backbone interact. energy: -1.573 local terms energy: -747.500776 where: bonds (distance) C4'-P energy: -156.623 bonds (distance) P-C4' energy: -169.738 flat angles C4'-P-C4' energy: -165.792 flat angles P-C4'-P energy: -100.811 tors. eta vs tors. theta energy: -154.536 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: 8 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -1654.468513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.468513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.468513 (E_RNA) where: Base-Base interactions energy: -987.382 where: short stacking energy: -522.843 Base-Backbone interact. energy: -2.140 local terms energy: -664.946263 where: bonds (distance) C4'-P energy: -136.061 bonds (distance) P-C4' energy: -160.340 flat angles C4'-P-C4' energy: -148.046 flat angles P-C4'-P energy: -107.850 tors. eta vs tors. theta energy: -112.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -1364.596773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.596773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.596773 (E_RNA) where: Base-Base interactions energy: -753.305 where: short stacking energy: -408.559 Base-Backbone interact. energy: 0.006 local terms energy: -611.297645 where: bonds (distance) C4'-P energy: -134.835 bonds (distance) P-C4' energy: -156.198 flat angles C4'-P-C4' energy: -140.739 flat angles P-C4'-P energy: -90.092 tors. eta vs tors. theta energy: -89.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -1272.316665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.316665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.316665 (E_RNA) where: Base-Base interactions energy: -693.910 where: short stacking energy: -379.026 Base-Backbone interact. energy: -2.996 local terms energy: -575.411096 where: bonds (distance) C4'-P energy: -135.167 bonds (distance) P-C4' energy: -131.367 flat angles C4'-P-C4' energy: -130.885 flat angles P-C4'-P energy: -107.516 tors. eta vs tors. theta energy: -70.476 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: 3 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -974.070735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.070735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.070735 (E_RNA) where: Base-Base interactions energy: -483.218 where: short stacking energy: -285.594 Base-Backbone interact. energy: -2.590 local terms energy: -488.263361 where: bonds (distance) C4'-P energy: -129.942 bonds (distance) P-C4' energy: -136.521 flat angles C4'-P-C4' energy: -117.300 flat angles P-C4'-P energy: -82.732 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -690.208786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.208786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.208786 (E_RNA) where: Base-Base interactions energy: -258.316 where: short stacking energy: -195.598 Base-Backbone interact. energy: -1.260 local terms energy: -430.633033 where: bonds (distance) C4'-P energy: -143.876 bonds (distance) P-C4' energy: -126.508 flat angles C4'-P-C4' energy: -115.104 flat angles P-C4'-P energy: -68.688 tors. eta vs tors. theta energy: 23.542 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: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -603.886164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.886164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.886164 (E_RNA) where: Base-Base interactions energy: -212.361 where: short stacking energy: -184.730 Base-Backbone interact. energy: 1.999 local terms energy: -393.523445 where: bonds (distance) C4'-P energy: -124.839 bonds (distance) P-C4' energy: -132.942 flat angles C4'-P-C4' energy: -114.606 flat angles P-C4'-P energy: -55.877 tors. eta vs tors. theta energy: 34.741 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: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2280.481463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.481463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.481463 (E_RNA) where: Base-Base interactions energy: -1513.995 where: short stacking energy: -638.879 Base-Backbone interact. energy: -0.589 local terms energy: -765.897798 where: bonds (distance) C4'-P energy: -157.716 bonds (distance) P-C4' energy: -153.993 flat angles C4'-P-C4' energy: -170.213 flat angles P-C4'-P energy: -104.712 tors. eta vs tors. theta energy: -179.263 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: 7 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -1914.510826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.510826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.510826 (E_RNA) where: Base-Base interactions energy: -1191.016 where: short stacking energy: -581.055 Base-Backbone interact. energy: -2.636 local terms energy: -720.858282 where: bonds (distance) C4'-P energy: -148.046 bonds (distance) P-C4' energy: -147.157 flat angles C4'-P-C4' energy: -168.206 flat angles P-C4'-P energy: -111.403 tors. eta vs tors. theta energy: -146.046 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: 8 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -1688.224495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.224495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.224495 (E_RNA) where: Base-Base interactions energy: -976.147 where: short stacking energy: -495.951 Base-Backbone interact. energy: -2.710 local terms energy: -709.366892 where: bonds (distance) C4'-P energy: -159.022 bonds (distance) P-C4' energy: -152.596 flat angles C4'-P-C4' energy: -162.999 flat angles P-C4'-P energy: -115.574 tors. eta vs tors. theta energy: -119.175 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: 1 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -1367.472637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.472637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.472637 (E_RNA) where: Base-Base interactions energy: -764.012 where: short stacking energy: -442.134 Base-Backbone interact. energy: 2.933 local terms energy: -606.394019 where: bonds (distance) C4'-P energy: -136.139 bonds (distance) P-C4' energy: -149.737 flat angles C4'-P-C4' energy: -149.994 flat angles P-C4'-P energy: -86.745 tors. eta vs tors. theta energy: -83.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -1226.878723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.878723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.878723 (E_RNA) where: Base-Base interactions energy: -659.843 where: short stacking energy: -343.128 Base-Backbone interact. energy: -0.301 local terms energy: -566.733855 where: bonds (distance) C4'-P energy: -146.542 bonds (distance) P-C4' energy: -134.633 flat angles C4'-P-C4' energy: -131.058 flat angles P-C4'-P energy: -98.841 tors. eta vs tors. theta energy: -55.660 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: 3 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -885.491110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.491110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.491110 (E_RNA) where: Base-Base interactions energy: -407.132 where: short stacking energy: -246.680 Base-Backbone interact. energy: -3.310 local terms energy: -475.049041 where: bonds (distance) C4'-P energy: -132.587 bonds (distance) P-C4' energy: -144.747 flat angles C4'-P-C4' energy: -110.797 flat angles P-C4'-P energy: -78.585 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -669.432727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.432727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.432727 (E_RNA) where: Base-Base interactions energy: -246.406 where: short stacking energy: -191.044 Base-Backbone interact. energy: 2.027 local terms energy: -425.054146 where: bonds (distance) C4'-P energy: -140.289 bonds (distance) P-C4' energy: -119.021 flat angles C4'-P-C4' energy: -102.480 flat angles P-C4'-P energy: -78.173 tors. eta vs tors. theta energy: 14.909 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: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -553.959586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.959586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.959586 (E_RNA) where: Base-Base interactions energy: -178.836 where: short stacking energy: -138.595 Base-Backbone interact. energy: -3.301 local terms energy: -371.822056 where: bonds (distance) C4'-P energy: -112.922 bonds (distance) P-C4' energy: -126.280 flat angles C4'-P-C4' energy: -104.654 flat angles P-C4'-P energy: -65.492 tors. eta vs tors. theta energy: 37.526 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: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2309.922867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.922867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.922867 (E_RNA) where: Base-Base interactions energy: -1505.310 where: short stacking energy: -645.732 Base-Backbone interact. energy: -5.342 local terms energy: -799.270894 where: bonds (distance) C4'-P energy: -167.694 bonds (distance) P-C4' energy: -168.321 flat angles C4'-P-C4' energy: -173.527 flat angles P-C4'-P energy: -104.640 tors. eta vs tors. theta energy: -185.089 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: 7 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -1989.705959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.705959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.705959 (E_RNA) where: Base-Base interactions energy: -1211.011 where: short stacking energy: -599.085 Base-Backbone interact. energy: -5.221 local terms energy: -773.473467 where: bonds (distance) C4'-P energy: -162.696 bonds (distance) P-C4' energy: -164.761 flat angles C4'-P-C4' energy: -178.838 flat angles P-C4'-P energy: -102.487 tors. eta vs tors. theta energy: -164.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -1644.279801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.279801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.279801 (E_RNA) where: Base-Base interactions energy: -938.195 where: short stacking energy: -508.800 Base-Backbone interact. energy: -2.026 local terms energy: -704.058056 where: bonds (distance) C4'-P energy: -156.847 bonds (distance) P-C4' energy: -156.837 flat angles C4'-P-C4' energy: -160.766 flat angles P-C4'-P energy: -106.690 tors. eta vs tors. theta energy: -122.918 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: 1 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -1368.304225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.304225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.304225 (E_RNA) where: Base-Base interactions energy: -753.037 where: short stacking energy: -425.657 Base-Backbone interact. energy: -0.003 local terms energy: -615.264446 where: bonds (distance) C4'-P energy: -140.785 bonds (distance) P-C4' energy: -147.428 flat angles C4'-P-C4' energy: -130.334 flat angles P-C4'-P energy: -125.336 tors. eta vs tors. theta energy: -71.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -1241.959441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.959441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.959441 (E_RNA) where: Base-Base interactions energy: -697.973 where: short stacking energy: -363.110 Base-Backbone interact. energy: 5.504 local terms energy: -549.490166 where: bonds (distance) C4'-P energy: -134.457 bonds (distance) P-C4' energy: -154.812 flat angles C4'-P-C4' energy: -130.900 flat angles P-C4'-P energy: -81.062 tors. eta vs tors. theta energy: -48.259 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: 3 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -924.664233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.664233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.664233 (E_RNA) where: Base-Base interactions energy: -475.712 where: short stacking energy: -291.868 Base-Backbone interact. energy: 2.530 local terms energy: -451.481666 where: bonds (distance) C4'-P energy: -123.257 bonds (distance) P-C4' energy: -142.767 flat angles C4'-P-C4' energy: -119.569 flat angles P-C4'-P energy: -52.985 tors. eta vs tors. theta energy: -12.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -653.159974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.159974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.159974 (E_RNA) where: Base-Base interactions energy: -226.304 where: short stacking energy: -162.240 Base-Backbone interact. energy: 2.827 local terms energy: -429.683498 where: bonds (distance) C4'-P energy: -137.518 bonds (distance) P-C4' energy: -126.669 flat angles C4'-P-C4' energy: -108.918 flat angles P-C4'-P energy: -85.423 tors. eta vs tors. theta energy: 28.845 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: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -586.478850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.478850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.478850 (E_RNA) where: Base-Base interactions energy: -175.718 where: short stacking energy: -152.791 Base-Backbone interact. energy: 6.690 local terms energy: -417.450777 where: bonds (distance) C4'-P energy: -120.633 bonds (distance) P-C4' energy: -144.821 flat angles C4'-P-C4' energy: -124.955 flat angles P-C4'-P energy: -53.026 tors. eta vs tors. theta energy: 25.984 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: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2323.448445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.448445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.448445 (E_RNA) where: Base-Base interactions energy: -1521.024 where: short stacking energy: -651.059 Base-Backbone interact. energy: -1.966 local terms energy: -800.458446 where: bonds (distance) C4'-P energy: -151.119 bonds (distance) P-C4' energy: -171.211 flat angles C4'-P-C4' energy: -180.124 flat angles P-C4'-P energy: -109.989 tors. eta vs tors. theta energy: -188.015 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: 7 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -1938.012753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.012753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.012753 (E_RNA) where: Base-Base interactions energy: -1200.586 where: short stacking energy: -565.422 Base-Backbone interact. energy: -0.275 local terms energy: -737.151510 where: bonds (distance) C4'-P energy: -138.357 bonds (distance) P-C4' energy: -170.395 flat angles C4'-P-C4' energy: -174.969 flat angles P-C4'-P energy: -110.749 tors. eta vs tors. theta energy: -142.682 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: 8 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -1623.564906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.564906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.564906 (E_RNA) where: Base-Base interactions energy: -949.521 where: short stacking energy: -510.409 Base-Backbone interact. energy: -0.486 local terms energy: -673.558481 where: bonds (distance) C4'-P energy: -131.479 bonds (distance) P-C4' energy: -164.358 flat angles C4'-P-C4' energy: -170.093 flat angles P-C4'-P energy: -94.042 tors. eta vs tors. theta energy: -113.587 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: 1 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -1368.554192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.554192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.554192 (E_RNA) where: Base-Base interactions energy: -774.742 where: short stacking energy: -437.395 Base-Backbone interact. energy: -2.810 local terms energy: -591.001613 where: bonds (distance) C4'-P energy: -136.198 bonds (distance) P-C4' energy: -146.662 flat angles C4'-P-C4' energy: -137.611 flat angles P-C4'-P energy: -93.127 tors. eta vs tors. theta energy: -77.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -1249.660824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.660824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.660824 (E_RNA) where: Base-Base interactions energy: -672.631 where: short stacking energy: -357.531 Base-Backbone interact. energy: -2.376 local terms energy: -574.653261 where: bonds (distance) C4'-P energy: -130.288 bonds (distance) P-C4' energy: -144.502 flat angles C4'-P-C4' energy: -157.484 flat angles P-C4'-P energy: -85.847 tors. eta vs tors. theta energy: -56.533 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: 3 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -877.659005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.659005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.659005 (E_RNA) where: Base-Base interactions energy: -375.047 where: short stacking energy: -216.136 Base-Backbone interact. energy: 2.385 local terms energy: -504.996788 where: bonds (distance) C4'-P energy: -137.298 bonds (distance) P-C4' energy: -160.977 flat angles C4'-P-C4' energy: -127.211 flat angles P-C4'-P energy: -83.238 tors. eta vs tors. theta energy: 3.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -637.267003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.267003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.267003 (E_RNA) where: Base-Base interactions energy: -243.408 where: short stacking energy: -184.918 Base-Backbone interact. energy: -0.202 local terms energy: -393.657369 where: bonds (distance) C4'-P energy: -132.421 bonds (distance) P-C4' energy: -124.489 flat angles C4'-P-C4' energy: -89.147 flat angles P-C4'-P energy: -67.687 tors. eta vs tors. theta energy: 20.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -581.742612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.742612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.742612 (E_RNA) where: Base-Base interactions energy: -222.187 where: short stacking energy: -167.865 Base-Backbone interact. energy: 2.523 local terms energy: -362.078367 where: bonds (distance) C4'-P energy: -108.050 bonds (distance) P-C4' energy: -113.733 flat angles C4'-P-C4' energy: -107.373 flat angles P-C4'-P energy: -51.421 tors. eta vs tors. theta energy: 18.499 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: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2336.995301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.995301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.995301 (E_RNA) where: Base-Base interactions energy: -1540.904 where: short stacking energy: -673.839 Base-Backbone interact. energy: -8.473 local terms energy: -787.618300 where: bonds (distance) C4'-P energy: -167.116 bonds (distance) P-C4' energy: -157.804 flat angles C4'-P-C4' energy: -174.794 flat angles P-C4'-P energy: -102.979 tors. eta vs tors. theta energy: -184.926 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: 7 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -1935.136030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.136030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.136030 (E_RNA) where: Base-Base interactions energy: -1195.101 where: short stacking energy: -604.363 Base-Backbone interact. energy: -3.102 local terms energy: -736.933818 where: bonds (distance) C4'-P energy: -139.668 bonds (distance) P-C4' energy: -165.301 flat angles C4'-P-C4' energy: -166.451 flat angles P-C4'-P energy: -112.780 tors. eta vs tors. theta energy: -152.732 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: 8 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -1613.711470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.711470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.711470 (E_RNA) where: Base-Base interactions energy: -983.595 where: short stacking energy: -510.658 Base-Backbone interact. energy: 1.281 local terms energy: -631.397170 where: bonds (distance) C4'-P energy: -138.576 bonds (distance) P-C4' energy: -145.332 flat angles C4'-P-C4' energy: -153.297 flat angles P-C4'-P energy: -79.189 tors. eta vs tors. theta energy: -115.004 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: 1 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -1343.524228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.524228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.524228 (E_RNA) where: Base-Base interactions energy: -748.737 where: short stacking energy: -401.118 Base-Backbone interact. energy: 1.860 local terms energy: -596.647283 where: bonds (distance) C4'-P energy: -148.686 bonds (distance) P-C4' energy: -150.720 flat angles C4'-P-C4' energy: -136.484 flat angles P-C4'-P energy: -101.891 tors. eta vs tors. theta energy: -58.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -1276.624672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.624672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.624672 (E_RNA) where: Base-Base interactions energy: -716.036 where: short stacking energy: -371.610 Base-Backbone interact. energy: -3.925 local terms energy: -556.664285 where: bonds (distance) C4'-P energy: -136.100 bonds (distance) P-C4' energy: -151.283 flat angles C4'-P-C4' energy: -123.966 flat angles P-C4'-P energy: -90.400 tors. eta vs tors. theta energy: -54.916 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: 3 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -914.915440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.915440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.915440 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -272.102 Base-Backbone interact. energy: -1.591 local terms energy: -485.393552 where: bonds (distance) C4'-P energy: -131.899 bonds (distance) P-C4' energy: -148.208 flat angles C4'-P-C4' energy: -123.207 flat angles P-C4'-P energy: -71.362 tors. eta vs tors. theta energy: -10.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -700.331899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.331899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.331899 (E_RNA) where: Base-Base interactions energy: -272.108 where: short stacking energy: -202.830 Base-Backbone interact. energy: -2.205 local terms energy: -426.018133 where: bonds (distance) C4'-P energy: -135.350 bonds (distance) P-C4' energy: -143.653 flat angles C4'-P-C4' energy: -101.279 flat angles P-C4'-P energy: -71.591 tors. eta vs tors. theta energy: 25.855 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: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -584.056535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.056535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.056535 (E_RNA) where: Base-Base interactions energy: -185.057 where: short stacking energy: -127.433 Base-Backbone interact. energy: 8.408 local terms energy: -407.407986 where: bonds (distance) C4'-P energy: -106.970 bonds (distance) P-C4' energy: -148.904 flat angles C4'-P-C4' energy: -117.958 flat angles P-C4'-P energy: -61.030 tors. eta vs tors. theta energy: 27.454 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: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2310.118687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.118687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.118687 (E_RNA) where: Base-Base interactions energy: -1519.908 where: short stacking energy: -674.380 Base-Backbone interact. energy: -0.149 local terms energy: -790.061960 where: bonds (distance) C4'-P energy: -155.175 bonds (distance) P-C4' energy: -156.243 flat angles C4'-P-C4' energy: -180.036 flat angles P-C4'-P energy: -99.451 tors. eta vs tors. theta energy: -199.157 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: 7 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -1930.603158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.603158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.603158 (E_RNA) where: Base-Base interactions energy: -1203.679 where: short stacking energy: -589.278 Base-Backbone interact. energy: -3.340 local terms energy: -723.584643 where: bonds (distance) C4'-P energy: -147.213 bonds (distance) P-C4' energy: -155.656 flat angles C4'-P-C4' energy: -163.791 flat angles P-C4'-P energy: -111.071 tors. eta vs tors. theta energy: -145.854 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: 8 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -1631.830095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.830095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.830095 (E_RNA) where: Base-Base interactions energy: -961.828 where: short stacking energy: -496.675 Base-Backbone interact. energy: -2.502 local terms energy: -667.499489 where: bonds (distance) C4'-P energy: -145.926 bonds (distance) P-C4' energy: -148.797 flat angles C4'-P-C4' energy: -160.092 flat angles P-C4'-P energy: -106.579 tors. eta vs tors. theta energy: -106.106 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: 1 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -1358.224365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.224365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.224365 (E_RNA) where: Base-Base interactions energy: -749.537 where: short stacking energy: -414.045 Base-Backbone interact. energy: 0.790 local terms energy: -609.476997 where: bonds (distance) C4'-P energy: -144.624 bonds (distance) P-C4' energy: -150.928 flat angles C4'-P-C4' energy: -140.328 flat angles P-C4'-P energy: -96.666 tors. eta vs tors. theta energy: -76.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -1257.650143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.650143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.650143 (E_RNA) where: Base-Base interactions energy: -680.820 where: short stacking energy: -356.263 Base-Backbone interact. energy: 2.991 local terms energy: -579.821434 where: bonds (distance) C4'-P energy: -135.721 bonds (distance) P-C4' energy: -152.719 flat angles C4'-P-C4' energy: -129.154 flat angles P-C4'-P energy: -99.840 tors. eta vs tors. theta energy: -62.387 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: 3 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -940.225326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.225326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.225326 (E_RNA) where: Base-Base interactions energy: -457.067 where: short stacking energy: -266.255 Base-Backbone interact. energy: 5.422 local terms energy: -488.579929 where: bonds (distance) C4'-P energy: -131.234 bonds (distance) P-C4' energy: -139.688 flat angles C4'-P-C4' energy: -110.978 flat angles P-C4'-P energy: -96.651 tors. eta vs tors. theta energy: -10.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -629.901468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.901468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.901468 (E_RNA) where: Base-Base interactions energy: -208.083 where: short stacking energy: -160.958 Base-Backbone interact. energy: 6.498 local terms energy: -428.316627 where: bonds (distance) C4'-P energy: -144.236 bonds (distance) P-C4' energy: -145.709 flat angles C4'-P-C4' energy: -102.716 flat angles P-C4'-P energy: -63.116 tors. eta vs tors. theta energy: 27.459 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: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -514.301687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.301687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.301687 (E_RNA) where: Base-Base interactions energy: -176.730 where: short stacking energy: -144.307 Base-Backbone interact. energy: 4.227 local terms energy: -341.799220 where: bonds (distance) C4'-P energy: -122.959 bonds (distance) P-C4' energy: -102.229 flat angles C4'-P-C4' energy: -82.615 flat angles P-C4'-P energy: -76.120 tors. eta vs tors. theta energy: 42.125 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: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2281.757496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.757496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.757496 (E_RNA) where: Base-Base interactions energy: -1490.692 where: short stacking energy: -639.049 Base-Backbone interact. energy: -4.248 local terms energy: -786.816940 where: bonds (distance) C4'-P energy: -154.037 bonds (distance) P-C4' energy: -166.367 flat angles C4'-P-C4' energy: -175.542 flat angles P-C4'-P energy: -109.617 tors. eta vs tors. theta energy: -181.254 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: 7 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -1914.749962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.749962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.749962 (E_RNA) where: Base-Base interactions energy: -1198.025 where: short stacking energy: -600.239 Base-Backbone interact. energy: -2.860 local terms energy: -713.865281 where: bonds (distance) C4'-P energy: -153.218 bonds (distance) P-C4' energy: -154.228 flat angles C4'-P-C4' energy: -169.447 flat angles P-C4'-P energy: -86.193 tors. eta vs tors. theta energy: -150.779 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: 8 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -1670.891194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.891194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.891194 (E_RNA) where: Base-Base interactions energy: -1005.398 where: short stacking energy: -526.501 Base-Backbone interact. energy: -1.060 local terms energy: -664.433786 where: bonds (distance) C4'-P energy: -129.654 bonds (distance) P-C4' energy: -158.822 flat angles C4'-P-C4' energy: -156.781 flat angles P-C4'-P energy: -92.882 tors. eta vs tors. theta energy: -126.295 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: 1 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -1407.104358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.104358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.104358 (E_RNA) where: Base-Base interactions energy: -780.589 where: short stacking energy: -434.399 Base-Backbone interact. energy: 0.163 local terms energy: -626.678159 where: bonds (distance) C4'-P energy: -141.555 bonds (distance) P-C4' energy: -165.127 flat angles C4'-P-C4' energy: -153.517 flat angles P-C4'-P energy: -95.393 tors. eta vs tors. theta energy: -71.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -1196.345613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.345613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.345613 (E_RNA) where: Base-Base interactions energy: -635.638 where: short stacking energy: -341.898 Base-Backbone interact. energy: -3.716 local terms energy: -556.991830 where: bonds (distance) C4'-P energy: -150.834 bonds (distance) P-C4' energy: -153.026 flat angles C4'-P-C4' energy: -129.706 flat angles P-C4'-P energy: -81.596 tors. eta vs tors. theta energy: -41.830 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: 3 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -930.982638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.982638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.982638 (E_RNA) where: Base-Base interactions energy: -505.945 where: short stacking energy: -280.866 Base-Backbone interact. energy: 4.042 local terms energy: -429.079069 where: bonds (distance) C4'-P energy: -104.308 bonds (distance) P-C4' energy: -127.163 flat angles C4'-P-C4' energy: -118.108 flat angles P-C4'-P energy: -72.736 tors. eta vs tors. theta energy: -6.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -747.093087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.093087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.093087 (E_RNA) where: Base-Base interactions energy: -276.105 where: short stacking energy: -199.213 Base-Backbone interact. energy: 5.221 local terms energy: -476.208982 where: bonds (distance) C4'-P energy: -133.900 bonds (distance) P-C4' energy: -145.672 flat angles C4'-P-C4' energy: -121.046 flat angles P-C4'-P energy: -83.622 tors. eta vs tors. theta energy: 8.031 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: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -585.267741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.267741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.267741 (E_RNA) where: Base-Base interactions energy: -217.158 where: short stacking energy: -199.589 Base-Backbone interact. energy: -1.032 local terms energy: -367.077349 where: bonds (distance) C4'-P energy: -119.803 bonds (distance) P-C4' energy: -118.095 flat angles C4'-P-C4' energy: -103.234 flat angles P-C4'-P energy: -60.814 tors. eta vs tors. theta energy: 34.868 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: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2280.730874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.730874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.730874 (E_RNA) where: Base-Base interactions energy: -1495.147 where: short stacking energy: -675.063 Base-Backbone interact. energy: -3.816 local terms energy: -781.768408 where: bonds (distance) C4'-P energy: -159.673 bonds (distance) P-C4' energy: -155.221 flat angles C4'-P-C4' energy: -178.217 flat angles P-C4'-P energy: -99.893 tors. eta vs tors. theta energy: -188.764 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: 7 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -1949.401764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.401764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.401764 (E_RNA) where: Base-Base interactions energy: -1234.994 where: short stacking energy: -610.641 Base-Backbone interact. energy: -4.503 local terms energy: -709.904187 where: bonds (distance) C4'-P energy: -126.963 bonds (distance) P-C4' energy: -168.199 flat angles C4'-P-C4' energy: -147.558 flat angles P-C4'-P energy: -117.275 tors. eta vs tors. theta energy: -149.909 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: 8 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -1723.919277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.919277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.919277 (E_RNA) where: Base-Base interactions energy: -1026.945 where: short stacking energy: -553.173 Base-Backbone interact. energy: -1.341 local terms energy: -695.633876 where: bonds (distance) C4'-P energy: -140.965 bonds (distance) P-C4' energy: -171.579 flat angles C4'-P-C4' energy: -166.332 flat angles P-C4'-P energy: -86.809 tors. eta vs tors. theta energy: -129.949 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: 1 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -1364.536610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.536610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.536610 (E_RNA) where: Base-Base interactions energy: -755.389 where: short stacking energy: -429.639 Base-Backbone interact. energy: -0.156 local terms energy: -608.992278 where: bonds (distance) C4'-P energy: -123.359 bonds (distance) P-C4' energy: -144.936 flat angles C4'-P-C4' energy: -150.007 flat angles P-C4'-P energy: -95.220 tors. eta vs tors. theta energy: -95.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -1241.167625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.167625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.167625 (E_RNA) where: Base-Base interactions energy: -693.279 where: short stacking energy: -355.125 Base-Backbone interact. energy: -1.869 local terms energy: -546.019403 where: bonds (distance) C4'-P energy: -135.931 bonds (distance) P-C4' energy: -143.272 flat angles C4'-P-C4' energy: -135.525 flat angles P-C4'-P energy: -76.796 tors. eta vs tors. theta energy: -54.495 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: 3 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -915.153596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.153596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.153596 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -258.316 Base-Backbone interact. energy: -0.800 local terms energy: -485.628100 where: bonds (distance) C4'-P energy: -141.380 bonds (distance) P-C4' energy: -150.027 flat angles C4'-P-C4' energy: -124.896 flat angles P-C4'-P energy: -68.617 tors. eta vs tors. theta energy: -0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -690.356444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.356444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.356444 (E_RNA) where: Base-Base interactions energy: -255.263 where: short stacking energy: -185.222 Base-Backbone interact. energy: -1.163 local terms energy: -433.930071 where: bonds (distance) C4'-P energy: -121.090 bonds (distance) P-C4' energy: -131.206 flat angles C4'-P-C4' energy: -112.447 flat angles P-C4'-P energy: -84.647 tors. eta vs tors. theta energy: 15.460 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: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -557.742495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.742495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.742495 (E_RNA) where: Base-Base interactions energy: -175.984 where: short stacking energy: -125.170 Base-Backbone interact. energy: -0.163 local terms energy: -381.595666 where: bonds (distance) C4'-P energy: -140.041 bonds (distance) P-C4' energy: -147.863 flat angles C4'-P-C4' energy: -108.910 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: 57.613 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: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2307.816414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.816414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.816414 (E_RNA) where: Base-Base interactions energy: -1525.404 where: short stacking energy: -693.533 Base-Backbone interact. energy: -0.656 local terms energy: -781.756449 where: bonds (distance) C4'-P energy: -159.147 bonds (distance) P-C4' energy: -162.903 flat angles C4'-P-C4' energy: -166.218 flat angles P-C4'-P energy: -104.260 tors. eta vs tors. theta energy: -189.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -1911.157335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.157335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.157335 (E_RNA) where: Base-Base interactions energy: -1218.634 where: short stacking energy: -603.314 Base-Backbone interact. energy: 1.401 local terms energy: -693.924499 where: bonds (distance) C4'-P energy: -145.285 bonds (distance) P-C4' energy: -149.578 flat angles C4'-P-C4' energy: -152.886 flat angles P-C4'-P energy: -102.936 tors. eta vs tors. theta energy: -143.239 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: 8 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -1745.956204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.956204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.956204 (E_RNA) where: Base-Base interactions energy: -1040.911 where: short stacking energy: -558.076 Base-Backbone interact. energy: -0.939 local terms energy: -704.106812 where: bonds (distance) C4'-P energy: -152.134 bonds (distance) P-C4' energy: -153.745 flat angles C4'-P-C4' energy: -144.623 flat angles P-C4'-P energy: -114.539 tors. eta vs tors. theta energy: -139.066 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: 1 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -1362.297568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.297568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.297568 (E_RNA) where: Base-Base interactions energy: -741.748 where: short stacking energy: -396.296 Base-Backbone interact. energy: -2.340 local terms energy: -618.209879 where: bonds (distance) C4'-P energy: -154.240 bonds (distance) P-C4' energy: -155.832 flat angles C4'-P-C4' energy: -147.339 flat angles P-C4'-P energy: -82.810 tors. eta vs tors. theta energy: -77.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -1148.651722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.651722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.651722 (E_RNA) where: Base-Base interactions energy: -668.568 where: short stacking energy: -343.399 Base-Backbone interact. energy: 5.425 local terms energy: -485.508705 where: bonds (distance) C4'-P energy: -130.714 bonds (distance) P-C4' energy: -136.503 flat angles C4'-P-C4' energy: -111.829 flat angles P-C4'-P energy: -76.100 tors. eta vs tors. theta energy: -30.363 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: 3 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -915.948731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.948731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.948731 (E_RNA) where: Base-Base interactions energy: -453.992 where: short stacking energy: -255.674 Base-Backbone interact. energy: 1.469 local terms energy: -463.425720 where: bonds (distance) C4'-P energy: -130.930 bonds (distance) P-C4' energy: -149.781 flat angles C4'-P-C4' energy: -113.157 flat angles P-C4'-P energy: -68.741 tors. eta vs tors. theta energy: -0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -672.755848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.755848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.755848 (E_RNA) where: Base-Base interactions energy: -228.403 where: short stacking energy: -162.349 Base-Backbone interact. energy: 10.042 local terms energy: -454.394190 where: bonds (distance) C4'-P energy: -120.835 bonds (distance) P-C4' energy: -154.754 flat angles C4'-P-C4' energy: -120.913 flat angles P-C4'-P energy: -77.332 tors. eta vs tors. theta energy: 19.440 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: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -574.065790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.065790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.065790 (E_RNA) where: Base-Base interactions energy: -201.991 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.996 local terms energy: -371.078578 where: bonds (distance) C4'-P energy: -124.715 bonds (distance) P-C4' energy: -124.960 flat angles C4'-P-C4' energy: -103.768 flat angles P-C4'-P energy: -52.753 tors. eta vs tors. theta energy: 35.118 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: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2317.550047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.550047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.550047 (E_RNA) where: Base-Base interactions energy: -1523.778 where: short stacking energy: -674.734 Base-Backbone interact. energy: 0.190 local terms energy: -793.961980 where: bonds (distance) C4'-P energy: -142.339 bonds (distance) P-C4' energy: -181.188 flat angles C4'-P-C4' energy: -171.037 flat angles P-C4'-P energy: -100.617 tors. eta vs tors. theta energy: -198.781 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: 7 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -1951.353412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.353412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.353412 (E_RNA) where: Base-Base interactions energy: -1201.984 where: short stacking energy: -588.769 Base-Backbone interact. energy: -3.067 local terms energy: -746.301704 where: bonds (distance) C4'-P energy: -154.766 bonds (distance) P-C4' energy: -159.874 flat angles C4'-P-C4' energy: -175.730 flat angles P-C4'-P energy: -111.005 tors. eta vs tors. theta energy: -144.927 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: 8 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -1759.457421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.457421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.457421 (E_RNA) where: Base-Base interactions energy: -1059.406 where: short stacking energy: -553.647 Base-Backbone interact. energy: -1.141 local terms energy: -698.910482 where: bonds (distance) C4'-P energy: -154.021 bonds (distance) P-C4' energy: -141.869 flat angles C4'-P-C4' energy: -151.494 flat angles P-C4'-P energy: -102.045 tors. eta vs tors. theta energy: -149.481 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: 1 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -1402.818572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.818572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.818572 (E_RNA) where: Base-Base interactions energy: -764.086 where: short stacking energy: -416.008 Base-Backbone interact. energy: 0.633 local terms energy: -639.365851 where: bonds (distance) C4'-P energy: -146.805 bonds (distance) P-C4' energy: -156.572 flat angles C4'-P-C4' energy: -156.019 flat angles P-C4'-P energy: -89.264 tors. eta vs tors. theta energy: -90.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -1206.047797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.047797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.047797 (E_RNA) where: Base-Base interactions energy: -639.874 where: short stacking energy: -334.041 Base-Backbone interact. energy: 1.369 local terms energy: -567.542029 where: bonds (distance) C4'-P energy: -135.161 bonds (distance) P-C4' energy: -144.559 flat angles C4'-P-C4' energy: -146.557 flat angles P-C4'-P energy: -93.946 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -923.306059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.306059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.306059 (E_RNA) where: Base-Base interactions energy: -457.042 where: short stacking energy: -254.146 Base-Backbone interact. energy: 4.096 local terms energy: -470.359163 where: bonds (distance) C4'-P energy: -137.896 bonds (distance) P-C4' energy: -129.898 flat angles C4'-P-C4' energy: -122.908 flat angles P-C4'-P energy: -84.038 tors. eta vs tors. theta energy: 4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -670.172671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.172671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.172671 (E_RNA) where: Base-Base interactions energy: -249.067 where: short stacking energy: -190.670 Base-Backbone interact. energy: 9.356 local terms energy: -430.461632 where: bonds (distance) C4'-P energy: -123.026 bonds (distance) P-C4' energy: -130.606 flat angles C4'-P-C4' energy: -119.386 flat angles P-C4'-P energy: -72.820 tors. eta vs tors. theta energy: 15.376 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: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -611.097858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.097858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.097858 (E_RNA) where: Base-Base interactions energy: -252.069 where: short stacking energy: -171.783 Base-Backbone interact. energy: -1.690 local terms energy: -357.338854 where: bonds (distance) C4'-P energy: -131.698 bonds (distance) P-C4' energy: -129.945 flat angles C4'-P-C4' energy: -82.658 flat angles P-C4'-P energy: -53.894 tors. eta vs tors. theta energy: 40.856 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: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2321.012973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.012973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.012973 (E_RNA) where: Base-Base interactions energy: -1519.512 where: short stacking energy: -698.463 Base-Backbone interact. energy: -0.276 local terms energy: -801.224256 where: bonds (distance) C4'-P energy: -156.234 bonds (distance) P-C4' energy: -165.629 flat angles C4'-P-C4' energy: -172.167 flat angles P-C4'-P energy: -110.736 tors. eta vs tors. theta energy: -196.458 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: 7 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -1935.581268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.581268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.581268 (E_RNA) where: Base-Base interactions energy: -1201.270 where: short stacking energy: -598.551 Base-Backbone interact. energy: 0.679 local terms energy: -734.990922 where: bonds (distance) C4'-P energy: -154.984 bonds (distance) P-C4' energy: -164.139 flat angles C4'-P-C4' energy: -167.214 flat angles P-C4'-P energy: -95.752 tors. eta vs tors. theta energy: -152.902 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: 8 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -1722.555409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.555409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.555409 (E_RNA) where: Base-Base interactions energy: -1023.315 where: short stacking energy: -511.848 Base-Backbone interact. energy: 6.462 local terms energy: -705.702328 where: bonds (distance) C4'-P energy: -151.573 bonds (distance) P-C4' energy: -159.618 flat angles C4'-P-C4' energy: -165.480 flat angles P-C4'-P energy: -100.775 tors. eta vs tors. theta energy: -128.257 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: 1 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -1398.444202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.444202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.444202 (E_RNA) where: Base-Base interactions energy: -806.593 where: short stacking energy: -439.584 Base-Backbone interact. energy: -1.086 local terms energy: -590.765646 where: bonds (distance) C4'-P energy: -133.681 bonds (distance) P-C4' energy: -143.353 flat angles C4'-P-C4' energy: -141.591 flat angles P-C4'-P energy: -94.486 tors. eta vs tors. theta energy: -77.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -1175.538865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.538865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.538865 (E_RNA) where: Base-Base interactions energy: -671.785 where: short stacking energy: -328.062 Base-Backbone interact. energy: -1.397 local terms energy: -502.356595 where: bonds (distance) C4'-P energy: -138.876 bonds (distance) P-C4' energy: -124.303 flat angles C4'-P-C4' energy: -137.122 flat angles P-C4'-P energy: -70.302 tors. eta vs tors. theta energy: -31.753 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: 3 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -950.492601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.492601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.492601 (E_RNA) where: Base-Base interactions energy: -463.185 where: short stacking energy: -264.115 Base-Backbone interact. energy: -1.124 local terms energy: -486.183445 where: bonds (distance) C4'-P energy: -114.602 bonds (distance) P-C4' energy: -139.509 flat angles C4'-P-C4' energy: -138.450 flat angles P-C4'-P energy: -83.532 tors. eta vs tors. theta energy: -10.090 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: 2 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -681.762413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.762413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.762413 (E_RNA) where: Base-Base interactions energy: -254.817 where: short stacking energy: -196.628 Base-Backbone interact. energy: -2.117 local terms energy: -424.828598 where: bonds (distance) C4'-P energy: -110.921 bonds (distance) P-C4' energy: -131.252 flat angles C4'-P-C4' energy: -120.428 flat angles P-C4'-P energy: -76.385 tors. eta vs tors. theta energy: 14.157 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: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -647.928908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.928908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.928908 (E_RNA) where: Base-Base interactions energy: -279.227 where: short stacking energy: -187.097 Base-Backbone interact. energy: 0.920 local terms energy: -369.621980 where: bonds (distance) C4'-P energy: -123.456 bonds (distance) P-C4' energy: -134.035 flat angles C4'-P-C4' energy: -89.148 flat angles P-C4'-P energy: -56.218 tors. eta vs tors. theta energy: 33.235 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: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2301.530278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.530278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.530278 (E_RNA) where: Base-Base interactions energy: -1503.931 where: short stacking energy: -679.336 Base-Backbone interact. energy: 0.874 local terms energy: -798.473619 where: bonds (distance) C4'-P energy: -155.606 bonds (distance) P-C4' energy: -167.726 flat angles C4'-P-C4' energy: -181.374 flat angles P-C4'-P energy: -102.971 tors. eta vs tors. theta energy: -190.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -1960.352537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.352537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.352537 (E_RNA) where: Base-Base interactions energy: -1226.430 where: short stacking energy: -591.148 Base-Backbone interact. energy: -0.670 local terms energy: -733.252175 where: bonds (distance) C4'-P energy: -149.930 bonds (distance) P-C4' energy: -150.697 flat angles C4'-P-C4' energy: -166.676 flat angles P-C4'-P energy: -110.028 tors. eta vs tors. theta energy: -155.921 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: 8 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -1690.799050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.799050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.799050 (E_RNA) where: Base-Base interactions energy: -1022.550 where: short stacking energy: -499.750 Base-Backbone interact. energy: -2.609 local terms energy: -665.640097 where: bonds (distance) C4'-P energy: -147.993 bonds (distance) P-C4' energy: -156.970 flat angles C4'-P-C4' energy: -146.505 flat angles P-C4'-P energy: -110.476 tors. eta vs tors. theta energy: -103.697 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: 1 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -1352.300541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.300541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.300541 (E_RNA) where: Base-Base interactions energy: -771.866 where: short stacking energy: -420.963 Base-Backbone interact. energy: -3.093 local terms energy: -577.341257 where: bonds (distance) C4'-P energy: -138.613 bonds (distance) P-C4' energy: -145.528 flat angles C4'-P-C4' energy: -141.892 flat angles P-C4'-P energy: -76.693 tors. eta vs tors. theta energy: -74.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -1253.151714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.151714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.151714 (E_RNA) where: Base-Base interactions energy: -714.938 where: short stacking energy: -356.054 Base-Backbone interact. energy: 6.861 local terms energy: -545.074943 where: bonds (distance) C4'-P energy: -142.706 bonds (distance) P-C4' energy: -162.798 flat angles C4'-P-C4' energy: -126.903 flat angles P-C4'-P energy: -75.898 tors. eta vs tors. theta energy: -36.770 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: 3 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -881.932526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.932526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.932526 (E_RNA) where: Base-Base interactions energy: -400.278 where: short stacking energy: -239.510 Base-Backbone interact. energy: -2.426 local terms energy: -479.228807 where: bonds (distance) C4'-P energy: -139.120 bonds (distance) P-C4' energy: -159.386 flat angles C4'-P-C4' energy: -120.025 flat angles P-C4'-P energy: -56.480 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -654.901718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.901718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.901718 (E_RNA) where: Base-Base interactions energy: -243.373 where: short stacking energy: -170.429 Base-Backbone interact. energy: 2.335 local terms energy: -413.863421 where: bonds (distance) C4'-P energy: -147.190 bonds (distance) P-C4' energy: -121.138 flat angles C4'-P-C4' energy: -105.924 flat angles P-C4'-P energy: -72.411 tors. eta vs tors. theta energy: 32.800 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: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -607.331235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.331235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.331235 (E_RNA) where: Base-Base interactions energy: -227.188 where: short stacking energy: -164.579 Base-Backbone interact. energy: 0.846 local terms energy: -380.988685 where: bonds (distance) C4'-P energy: -129.143 bonds (distance) P-C4' energy: -116.703 flat angles C4'-P-C4' energy: -111.213 flat angles P-C4'-P energy: -61.328 tors. eta vs tors. theta energy: 37.398 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: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2281.542746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.542746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.542746 (E_RNA) where: Base-Base interactions energy: -1499.857 where: short stacking energy: -667.541 Base-Backbone interact. energy: -1.353 local terms energy: -780.332987 where: bonds (distance) C4'-P energy: -160.325 bonds (distance) P-C4' energy: -166.590 flat angles C4'-P-C4' energy: -165.210 flat angles P-C4'-P energy: -96.668 tors. eta vs tors. theta energy: -191.540 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: 7 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -1954.423098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.423098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.423098 (E_RNA) where: Base-Base interactions energy: -1228.084 where: short stacking energy: -624.359 Base-Backbone interact. energy: -4.421 local terms energy: -721.918196 where: bonds (distance) C4'-P energy: -148.762 bonds (distance) P-C4' energy: -159.633 flat angles C4'-P-C4' energy: -156.276 flat angles P-C4'-P energy: -104.306 tors. eta vs tors. theta energy: -152.941 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: 8 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -1679.974633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.974633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.974633 (E_RNA) where: Base-Base interactions energy: -1017.503 where: short stacking energy: -489.494 Base-Backbone interact. energy: -0.792 local terms energy: -661.680038 where: bonds (distance) C4'-P energy: -137.168 bonds (distance) P-C4' energy: -152.566 flat angles C4'-P-C4' energy: -165.415 flat angles P-C4'-P energy: -92.906 tors. eta vs tors. theta energy: -113.625 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: 1 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -1336.660066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.660066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.660066 (E_RNA) where: Base-Base interactions energy: -745.253 where: short stacking energy: -399.317 Base-Backbone interact. energy: 2.252 local terms energy: -593.659004 where: bonds (distance) C4'-P energy: -143.714 bonds (distance) P-C4' energy: -153.521 flat angles C4'-P-C4' energy: -132.939 flat angles P-C4'-P energy: -74.902 tors. eta vs tors. theta energy: -88.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -1270.635905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.635905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.635905 (E_RNA) where: Base-Base interactions energy: -707.873 where: short stacking energy: -376.158 Base-Backbone interact. energy: -2.850 local terms energy: -559.913162 where: bonds (distance) C4'-P energy: -140.165 bonds (distance) P-C4' energy: -123.714 flat angles C4'-P-C4' energy: -141.697 flat angles P-C4'-P energy: -73.021 tors. eta vs tors. theta energy: -81.316 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: 3 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -873.859166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.859166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.859166 (E_RNA) where: Base-Base interactions energy: -396.701 where: short stacking energy: -250.400 Base-Backbone interact. energy: -3.512 local terms energy: -473.646566 where: bonds (distance) C4'-P energy: -143.303 bonds (distance) P-C4' energy: -143.171 flat angles C4'-P-C4' energy: -114.734 flat angles P-C4'-P energy: -80.484 tors. eta vs tors. theta energy: 8.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -679.589246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.589246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.589246 (E_RNA) where: Base-Base interactions energy: -286.534 where: short stacking energy: -207.148 Base-Backbone interact. energy: 4.178 local terms energy: -397.233322 where: bonds (distance) C4'-P energy: -118.317 bonds (distance) P-C4' energy: -132.451 flat angles C4'-P-C4' energy: -98.647 flat angles P-C4'-P energy: -58.742 tors. eta vs tors. theta energy: 10.923 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: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -637.924038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.924038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.924038 (E_RNA) where: Base-Base interactions energy: -253.473 where: short stacking energy: -202.325 Base-Backbone interact. energy: 2.405 local terms energy: -386.855538 where: bonds (distance) C4'-P energy: -126.785 bonds (distance) P-C4' energy: -119.860 flat angles C4'-P-C4' energy: -96.010 flat angles P-C4'-P energy: -70.440 tors. eta vs tors. theta energy: 26.240 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: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2292.807502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.807502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.807502 (E_RNA) where: Base-Base interactions energy: -1488.982 where: short stacking energy: -679.260 Base-Backbone interact. energy: -6.101 local terms energy: -797.724964 where: bonds (distance) C4'-P energy: -153.106 bonds (distance) P-C4' energy: -148.561 flat angles C4'-P-C4' energy: -173.472 flat angles P-C4'-P energy: -127.713 tors. eta vs tors. theta energy: -194.872 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: 7 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -1935.310325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.310325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.310325 (E_RNA) where: Base-Base interactions energy: -1174.653 where: short stacking energy: -584.671 Base-Backbone interact. energy: -2.930 local terms energy: -757.727255 where: bonds (distance) C4'-P energy: -176.293 bonds (distance) P-C4' energy: -156.797 flat angles C4'-P-C4' energy: -170.030 flat angles P-C4'-P energy: -96.305 tors. eta vs tors. theta energy: -158.303 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: 8 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -1669.612324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.612324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.612324 (E_RNA) where: Base-Base interactions energy: -985.652 where: short stacking energy: -517.485 Base-Backbone interact. energy: -2.672 local terms energy: -681.288858 where: bonds (distance) C4'-P energy: -151.876 bonds (distance) P-C4' energy: -149.059 flat angles C4'-P-C4' energy: -146.401 flat angles P-C4'-P energy: -102.297 tors. eta vs tors. theta energy: -131.656 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: 1 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -1315.482076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.482076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.482076 (E_RNA) where: Base-Base interactions energy: -722.828 where: short stacking energy: -394.630 Base-Backbone interact. energy: 1.257 local terms energy: -593.910851 where: bonds (distance) C4'-P energy: -153.507 bonds (distance) P-C4' energy: -139.829 flat angles C4'-P-C4' energy: -136.719 flat angles P-C4'-P energy: -84.285 tors. eta vs tors. theta energy: -79.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -1275.433094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.433094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.433094 (E_RNA) where: Base-Base interactions energy: -693.821 where: short stacking energy: -371.791 Base-Backbone interact. energy: -3.009 local terms energy: -578.602770 where: bonds (distance) C4'-P energy: -132.760 bonds (distance) P-C4' energy: -156.239 flat angles C4'-P-C4' energy: -129.983 flat angles P-C4'-P energy: -88.376 tors. eta vs tors. theta energy: -71.244 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: 3 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -910.127794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.127794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.127794 (E_RNA) where: Base-Base interactions energy: -450.107 where: short stacking energy: -255.179 Base-Backbone interact. energy: -1.311 local terms energy: -458.709506 where: bonds (distance) C4'-P energy: -126.853 bonds (distance) P-C4' energy: -133.138 flat angles C4'-P-C4' energy: -121.596 flat angles P-C4'-P energy: -66.915 tors. eta vs tors. theta energy: -10.207 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: 5 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -707.871345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.871345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.871345 (E_RNA) where: Base-Base interactions energy: -258.955 where: short stacking energy: -196.482 Base-Backbone interact. energy: 2.090 local terms energy: -451.006221 where: bonds (distance) C4'-P energy: -135.860 bonds (distance) P-C4' energy: -169.131 flat angles C4'-P-C4' energy: -112.758 flat angles P-C4'-P energy: -63.908 tors. eta vs tors. theta energy: 30.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -585.025775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.025775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.025775 (E_RNA) where: Base-Base interactions energy: -206.710 where: short stacking energy: -189.439 Base-Backbone interact. energy: 1.371 local terms energy: -379.686687 where: bonds (distance) C4'-P energy: -121.562 bonds (distance) P-C4' energy: -141.238 flat angles C4'-P-C4' energy: -100.605 flat angles P-C4'-P energy: -46.143 tors. eta vs tors. theta energy: 29.861 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: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2332.322151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.322151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.322151 (E_RNA) where: Base-Base interactions energy: -1529.141 where: short stacking energy: -679.928 Base-Backbone interact. energy: -2.072 local terms energy: -801.109207 where: bonds (distance) C4'-P energy: -153.573 bonds (distance) P-C4' energy: -171.553 flat angles C4'-P-C4' energy: -169.954 flat angles P-C4'-P energy: -117.793 tors. eta vs tors. theta energy: -188.238 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: 7 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -1899.096717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.096717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.096717 (E_RNA) where: Base-Base interactions energy: -1194.452 where: short stacking energy: -598.319 Base-Backbone interact. energy: -4.970 local terms energy: -699.674347 where: bonds (distance) C4'-P energy: -149.027 bonds (distance) P-C4' energy: -164.547 flat angles C4'-P-C4' energy: -155.389 flat angles P-C4'-P energy: -82.365 tors. eta vs tors. theta energy: -148.346 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: 8 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -1713.940859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.940859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.940859 (E_RNA) where: Base-Base interactions energy: -1017.830 where: short stacking energy: -533.088 Base-Backbone interact. energy: -0.596 local terms energy: -695.515211 where: bonds (distance) C4'-P energy: -147.130 bonds (distance) P-C4' energy: -146.449 flat angles C4'-P-C4' energy: -164.161 flat angles P-C4'-P energy: -112.688 tors. eta vs tors. theta energy: -125.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -1343.389865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.389865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.389865 (E_RNA) where: Base-Base interactions energy: -763.386 where: short stacking energy: -421.871 Base-Backbone interact. energy: -1.304 local terms energy: -578.699839 where: bonds (distance) C4'-P energy: -122.698 bonds (distance) P-C4' energy: -150.289 flat angles C4'-P-C4' energy: -133.883 flat angles P-C4'-P energy: -90.033 tors. eta vs tors. theta energy: -81.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -1283.583932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.583932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.583932 (E_RNA) where: Base-Base interactions energy: -725.797 where: short stacking energy: -383.125 Base-Backbone interact. energy: -0.450 local terms energy: -557.337752 where: bonds (distance) C4'-P energy: -127.422 bonds (distance) P-C4' energy: -145.028 flat angles C4'-P-C4' energy: -118.369 flat angles P-C4'-P energy: -105.508 tors. eta vs tors. theta energy: -61.011 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: 3 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -977.563641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.563641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.563641 (E_RNA) where: Base-Base interactions energy: -506.023 where: short stacking energy: -294.023 Base-Backbone interact. energy: -3.175 local terms energy: -468.366129 where: bonds (distance) C4'-P energy: -121.309 bonds (distance) P-C4' energy: -131.531 flat angles C4'-P-C4' energy: -110.249 flat angles P-C4'-P energy: -67.256 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -680.327824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.327824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.327824 (E_RNA) where: Base-Base interactions energy: -258.654 where: short stacking energy: -191.428 Base-Backbone interact. energy: 5.104 local terms energy: -426.778203 where: bonds (distance) C4'-P energy: -137.327 bonds (distance) P-C4' energy: -152.853 flat angles C4'-P-C4' energy: -120.949 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: 33.576 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: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -537.018919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.018919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.018919 (E_RNA) where: Base-Base interactions energy: -164.288 where: short stacking energy: -137.154 Base-Backbone interact. energy: 1.273 local terms energy: -374.003648 where: bonds (distance) C4'-P energy: -132.031 bonds (distance) P-C4' energy: -133.889 flat angles C4'-P-C4' energy: -96.744 flat angles P-C4'-P energy: -51.760 tors. eta vs tors. theta energy: 40.421 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: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -2336.410373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.410373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.410373 (E_RNA) where: Base-Base interactions energy: -1520.802 where: short stacking energy: -692.213 Base-Backbone interact. energy: -2.446 local terms energy: -813.161933 where: bonds (distance) C4'-P energy: -171.868 bonds (distance) P-C4' energy: -165.832 flat angles C4'-P-C4' energy: -163.466 flat angles P-C4'-P energy: -116.926 tors. eta vs tors. theta energy: -195.069 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: 7 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -1992.276983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.276983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.276983 (E_RNA) where: Base-Base interactions energy: -1214.934 where: short stacking energy: -594.217 Base-Backbone interact. energy: -3.869 local terms energy: -773.473665 where: bonds (distance) C4'-P energy: -155.084 bonds (distance) P-C4' energy: -162.197 flat angles C4'-P-C4' energy: -186.366 flat angles P-C4'-P energy: -119.869 tors. eta vs tors. theta energy: -149.958 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: 8 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -1693.940321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.940321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.940321 (E_RNA) where: Base-Base interactions energy: -1045.438 where: short stacking energy: -548.375 Base-Backbone interact. energy: -1.739 local terms energy: -646.762916 where: bonds (distance) C4'-P energy: -134.889 bonds (distance) P-C4' energy: -138.048 flat angles C4'-P-C4' energy: -156.240 flat angles P-C4'-P energy: -93.773 tors. eta vs tors. theta energy: -123.813 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: 1 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -1397.141383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.141383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.141383 (E_RNA) where: Base-Base interactions energy: -792.454 where: short stacking energy: -448.973 Base-Backbone interact. energy: 1.635 local terms energy: -606.322434 where: bonds (distance) C4'-P energy: -150.113 bonds (distance) P-C4' energy: -160.740 flat angles C4'-P-C4' energy: -126.890 flat angles P-C4'-P energy: -92.096 tors. eta vs tors. theta energy: -76.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -1256.854430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.854430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.854430 (E_RNA) where: Base-Base interactions energy: -696.765 where: short stacking energy: -351.163 Base-Backbone interact. energy: 0.634 local terms energy: -560.723648 where: bonds (distance) C4'-P energy: -143.381 bonds (distance) P-C4' energy: -142.559 flat angles C4'-P-C4' energy: -133.699 flat angles P-C4'-P energy: -82.129 tors. eta vs tors. theta energy: -58.956 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: 3 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -933.937225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.937225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.937225 (E_RNA) where: Base-Base interactions energy: -464.543 where: short stacking energy: -293.912 Base-Backbone interact. energy: 3.519 local terms energy: -472.913068 where: bonds (distance) C4'-P energy: -127.211 bonds (distance) P-C4' energy: -128.218 flat angles C4'-P-C4' energy: -113.806 flat angles P-C4'-P energy: -69.118 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -667.299330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.299330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.299330 (E_RNA) where: Base-Base interactions energy: -232.186 where: short stacking energy: -183.793 Base-Backbone interact. energy: -2.063 local terms energy: -433.050350 where: bonds (distance) C4'-P energy: -122.863 bonds (distance) P-C4' energy: -139.027 flat angles C4'-P-C4' energy: -109.127 flat angles P-C4'-P energy: -82.394 tors. eta vs tors. theta energy: 20.360 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: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -539.586472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.586472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.586472 (E_RNA) where: Base-Base interactions energy: -159.066 where: short stacking energy: -141.024 Base-Backbone interact. energy: -0.874 local terms energy: -379.646618 where: bonds (distance) C4'-P energy: -123.488 bonds (distance) P-C4' energy: -141.750 flat angles C4'-P-C4' energy: -110.141 flat angles P-C4'-P energy: -48.077 tors. eta vs tors. theta energy: 43.809 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: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2282.887233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.887233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.887233 (E_RNA) where: Base-Base interactions energy: -1511.720 where: short stacking energy: -644.864 Base-Backbone interact. energy: -4.973 local terms energy: -766.194708 where: bonds (distance) C4'-P energy: -152.433 bonds (distance) P-C4' energy: -168.087 flat angles C4'-P-C4' energy: -173.571 flat angles P-C4'-P energy: -103.285 tors. eta vs tors. theta energy: -168.820 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: 7 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -1990.873421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.873421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.873421 (E_RNA) where: Base-Base interactions energy: -1264.087 where: short stacking energy: -595.086 Base-Backbone interact. energy: 0.068 local terms energy: -726.854820 where: bonds (distance) C4'-P energy: -139.598 bonds (distance) P-C4' energy: -173.628 flat angles C4'-P-C4' energy: -164.635 flat angles P-C4'-P energy: -100.497 tors. eta vs tors. theta energy: -148.496 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: 8 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -1644.065567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.065567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.065567 (E_RNA) where: Base-Base interactions energy: -944.846 where: short stacking energy: -505.128 Base-Backbone interact. energy: 0.451 local terms energy: -699.670670 where: bonds (distance) C4'-P energy: -155.374 bonds (distance) P-C4' energy: -149.782 flat angles C4'-P-C4' energy: -158.626 flat angles P-C4'-P energy: -112.200 tors. eta vs tors. theta energy: -123.688 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: 487 Temperature: 1.092857 Total energy: -1341.833201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.833201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.833201 (E_RNA) where: Base-Base interactions energy: -751.478 where: short stacking energy: -410.844 Base-Backbone interact. energy: -1.273 local terms energy: -589.082449 where: bonds (distance) C4'-P energy: -154.298 bonds (distance) P-C4' energy: -158.098 flat angles C4'-P-C4' energy: -122.291 flat angles P-C4'-P energy: -81.611 tors. eta vs tors. theta energy: -72.784 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: 1 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -1293.958816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.958816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.958816 (E_RNA) where: Base-Base interactions energy: -709.730 where: short stacking energy: -407.477 Base-Backbone interact. energy: -3.511 local terms energy: -580.717927 where: bonds (distance) C4'-P energy: -135.020 bonds (distance) P-C4' energy: -138.672 flat angles C4'-P-C4' energy: -145.305 flat angles P-C4'-P energy: -83.524 tors. eta vs tors. theta energy: -78.197 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: 3 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -902.923798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.923798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.923798 (E_RNA) where: Base-Base interactions energy: -451.293 where: short stacking energy: -261.806 Base-Backbone interact. energy: -1.003 local terms energy: -450.627220 where: bonds (distance) C4'-P energy: -121.821 bonds (distance) P-C4' energy: -135.359 flat angles C4'-P-C4' energy: -113.249 flat angles P-C4'-P energy: -83.743 tors. eta vs tors. theta energy: 3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -663.738752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.738752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.738752 (E_RNA) where: Base-Base interactions energy: -244.509 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.462 local terms energy: -418.767491 where: bonds (distance) C4'-P energy: -137.072 bonds (distance) P-C4' energy: -150.381 flat angles C4'-P-C4' energy: -107.019 flat angles P-C4'-P energy: -68.859 tors. eta vs tors. theta energy: 44.563 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: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -553.899047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.899047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.899047 (E_RNA) where: Base-Base interactions energy: -189.195 where: short stacking energy: -149.254 Base-Backbone interact. energy: -4.697 local terms energy: -360.006069 where: bonds (distance) C4'-P energy: -112.013 bonds (distance) P-C4' energy: -117.585 flat angles C4'-P-C4' energy: -106.239 flat angles P-C4'-P energy: -66.572 tors. eta vs tors. theta energy: 42.402 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: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -2319.536644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.536644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.536644 (E_RNA) where: Base-Base interactions energy: -1498.471 where: short stacking energy: -670.623 Base-Backbone interact. energy: -6.218 local terms energy: -814.847941 where: bonds (distance) C4'-P energy: -167.854 bonds (distance) P-C4' energy: -174.025 flat angles C4'-P-C4' energy: -168.940 flat angles P-C4'-P energy: -120.227 tors. eta vs tors. theta energy: -183.803 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: 7 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -1961.260114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.260114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.260114 (E_RNA) where: Base-Base interactions energy: -1264.990 where: short stacking energy: -620.987 Base-Backbone interact. energy: 1.830 local terms energy: -698.100403 where: bonds (distance) C4'-P energy: -140.683 bonds (distance) P-C4' energy: -154.814 flat angles C4'-P-C4' energy: -150.101 flat angles P-C4'-P energy: -96.753 tors. eta vs tors. theta energy: -155.751 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: 8 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -1628.726522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.726522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.726522 (E_RNA) where: Base-Base interactions energy: -994.019 where: short stacking energy: -514.411 Base-Backbone interact. energy: 6.197 local terms energy: -640.904745 where: bonds (distance) C4'-P energy: -152.693 bonds (distance) P-C4' energy: -141.511 flat angles C4'-P-C4' energy: -155.458 flat angles P-C4'-P energy: -84.660 tors. eta vs tors. theta energy: -106.583 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: 488 Temperature: 1.092857 Total energy: -1384.717336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.717336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.717336 (E_RNA) where: Base-Base interactions energy: -791.286 where: short stacking energy: -416.769 Base-Backbone interact. energy: -1.196 local terms energy: -592.235325 where: bonds (distance) C4'-P energy: -137.359 bonds (distance) P-C4' energy: -149.587 flat angles C4'-P-C4' energy: -141.641 flat angles P-C4'-P energy: -89.472 tors. eta vs tors. theta energy: -74.175 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: 1 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -1295.809582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.809582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.809582 (E_RNA) where: Base-Base interactions energy: -708.308 where: short stacking energy: -382.359 Base-Backbone interact. energy: -1.254 local terms energy: -586.247470 where: bonds (distance) C4'-P energy: -140.453 bonds (distance) P-C4' energy: -140.840 flat angles C4'-P-C4' energy: -143.612 flat angles P-C4'-P energy: -85.053 tors. eta vs tors. theta energy: -76.289 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: 3 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -827.380571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.380571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.380571 (E_RNA) where: Base-Base interactions energy: -390.286 where: short stacking energy: -218.533 Base-Backbone interact. energy: 3.307 local terms energy: -440.401034 where: bonds (distance) C4'-P energy: -124.313 bonds (distance) P-C4' energy: -147.449 flat angles C4'-P-C4' energy: -112.230 flat angles P-C4'-P energy: -50.012 tors. eta vs tors. theta energy: -6.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -721.508485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.508485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.508485 (E_RNA) where: Base-Base interactions energy: -299.471 where: short stacking energy: -229.281 Base-Backbone interact. energy: 0.476 local terms energy: -422.513550 where: bonds (distance) C4'-P energy: -129.662 bonds (distance) P-C4' energy: -120.764 flat angles C4'-P-C4' energy: -123.233 flat angles P-C4'-P energy: -69.062 tors. eta vs tors. theta energy: 20.208 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: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -606.897240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.897240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.897240 (E_RNA) where: Base-Base interactions energy: -247.561 where: short stacking energy: -191.753 Base-Backbone interact. energy: 4.269 local terms energy: -363.605389 where: bonds (distance) C4'-P energy: -112.584 bonds (distance) P-C4' energy: -131.797 flat angles C4'-P-C4' energy: -83.119 flat angles P-C4'-P energy: -70.474 tors. eta vs tors. theta energy: 34.369 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: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2299.228390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.228390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.228390 (E_RNA) where: Base-Base interactions energy: -1512.903 where: short stacking energy: -649.732 Base-Backbone interact. energy: -4.999 local terms energy: -781.326021 where: bonds (distance) C4'-P energy: -152.889 bonds (distance) P-C4' energy: -176.219 flat angles C4'-P-C4' energy: -164.540 flat angles P-C4'-P energy: -105.713 tors. eta vs tors. theta energy: -181.965 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: 7 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -1979.680232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.680232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.680232 (E_RNA) where: Base-Base interactions energy: -1225.558 where: short stacking energy: -576.183 Base-Backbone interact. energy: -2.352 local terms energy: -751.770337 where: bonds (distance) C4'-P energy: -153.722 bonds (distance) P-C4' energy: -166.755 flat angles C4'-P-C4' energy: -165.638 flat angles P-C4'-P energy: -113.075 tors. eta vs tors. theta energy: -152.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -1642.936281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.936281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.936281 (E_RNA) where: Base-Base interactions energy: -976.675 where: short stacking energy: -487.321 Base-Backbone interact. energy: -3.283 local terms energy: -662.978989 where: bonds (distance) C4'-P energy: -143.026 bonds (distance) P-C4' energy: -144.904 flat angles C4'-P-C4' energy: -157.774 flat angles P-C4'-P energy: -106.859 tors. eta vs tors. theta energy: -110.416 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: 489 Temperature: 1.092857 Total energy: -1335.083328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.083328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.083328 (E_RNA) where: Base-Base interactions energy: -771.258 where: short stacking energy: -413.679 Base-Backbone interact. energy: -4.850 local terms energy: -558.975105 where: bonds (distance) C4'-P energy: -111.835 bonds (distance) P-C4' energy: -145.040 flat angles C4'-P-C4' energy: -148.314 flat angles P-C4'-P energy: -88.472 tors. eta vs tors. theta energy: -65.314 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: 1 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -1300.860847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.860847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.860847 (E_RNA) where: Base-Base interactions energy: -721.185 where: short stacking energy: -401.097 Base-Backbone interact. energy: -1.514 local terms energy: -578.161855 where: bonds (distance) C4'-P energy: -134.779 bonds (distance) P-C4' energy: -130.738 flat angles C4'-P-C4' energy: -139.987 flat angles P-C4'-P energy: -92.791 tors. eta vs tors. theta energy: -79.867 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: 3 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -883.890451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.890451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.890451 (E_RNA) where: Base-Base interactions energy: -388.840 where: short stacking energy: -240.255 Base-Backbone interact. energy: -0.030 local terms energy: -495.020289 where: bonds (distance) C4'-P energy: -151.966 bonds (distance) P-C4' energy: -159.592 flat angles C4'-P-C4' energy: -126.836 flat angles P-C4'-P energy: -58.509 tors. eta vs tors. theta energy: 1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -714.853407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.853407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.853407 (E_RNA) where: Base-Base interactions energy: -281.703 where: short stacking energy: -200.370 Base-Backbone interact. energy: 2.370 local terms energy: -435.520017 where: bonds (distance) C4'-P energy: -133.665 bonds (distance) P-C4' energy: -127.473 flat angles C4'-P-C4' energy: -114.790 flat angles P-C4'-P energy: -64.087 tors. eta vs tors. theta energy: 4.494 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: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -572.050571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.050571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.050571 (E_RNA) where: Base-Base interactions energy: -196.702 where: short stacking energy: -149.356 Base-Backbone interact. energy: 1.855 local terms energy: -377.203525 where: bonds (distance) C4'-P energy: -130.040 bonds (distance) P-C4' energy: -141.494 flat angles C4'-P-C4' energy: -108.285 flat angles P-C4'-P energy: -50.554 tors. eta vs tors. theta energy: 53.171 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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -2285.990296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.990296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.990296 (E_RNA) where: Base-Base interactions energy: -1492.121 where: short stacking energy: -672.738 Base-Backbone interact. energy: -2.993 local terms energy: -790.876643 where: bonds (distance) C4'-P energy: -148.752 bonds (distance) P-C4' energy: -159.463 flat angles C4'-P-C4' energy: -179.874 flat angles P-C4'-P energy: -111.831 tors. eta vs tors. theta energy: -190.957 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: 7 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -1990.044474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.044474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.044474 (E_RNA) where: Base-Base interactions energy: -1224.333 where: short stacking energy: -612.019 Base-Backbone interact. energy: -0.528 local terms energy: -765.183623 where: bonds (distance) C4'-P energy: -160.080 bonds (distance) P-C4' energy: -147.252 flat angles C4'-P-C4' energy: -182.902 flat angles P-C4'-P energy: -109.707 tors. eta vs tors. theta energy: -165.243 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: 8 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -1678.364773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.364773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.364773 (E_RNA) where: Base-Base interactions energy: -1000.087 where: short stacking energy: -494.797 Base-Backbone interact. energy: -2.741 local terms energy: -675.536311 where: bonds (distance) C4'-P energy: -139.695 bonds (distance) P-C4' energy: -150.233 flat angles C4'-P-C4' energy: -163.210 flat angles P-C4'-P energy: -102.085 tors. eta vs tors. theta energy: -120.313 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: 490 Temperature: 1.092857 Total energy: -1391.686539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.686539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.686539 (E_RNA) where: Base-Base interactions energy: -776.486 where: short stacking energy: -412.289 Base-Backbone interact. energy: -1.907 local terms energy: -613.293355 where: bonds (distance) C4'-P energy: -138.014 bonds (distance) P-C4' energy: -139.421 flat angles C4'-P-C4' energy: -144.856 flat angles P-C4'-P energy: -116.211 tors. eta vs tors. theta energy: -74.792 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: 1 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -1330.714492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.714492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.714492 (E_RNA) where: Base-Base interactions energy: -729.683 where: short stacking energy: -414.551 Base-Backbone interact. energy: 1.404 local terms energy: -602.435973 where: bonds (distance) C4'-P energy: -141.624 bonds (distance) P-C4' energy: -152.716 flat angles C4'-P-C4' energy: -121.852 flat angles P-C4'-P energy: -90.677 tors. eta vs tors. theta energy: -95.566 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: 3 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -788.338557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.338557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.338557 (E_RNA) where: Base-Base interactions energy: -335.157 where: short stacking energy: -205.774 Base-Backbone interact. energy: 2.163 local terms energy: -455.345225 where: bonds (distance) C4'-P energy: -140.056 bonds (distance) P-C4' energy: -137.345 flat angles C4'-P-C4' energy: -111.714 flat angles P-C4'-P energy: -73.748 tors. eta vs tors. theta energy: 7.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -696.372838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.372838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.372838 (E_RNA) where: Base-Base interactions energy: -250.753 where: short stacking energy: -174.608 Base-Backbone interact. energy: -1.219 local terms energy: -444.400410 where: bonds (distance) C4'-P energy: -131.875 bonds (distance) P-C4' energy: -144.305 flat angles C4'-P-C4' energy: -112.927 flat angles P-C4'-P energy: -71.506 tors. eta vs tors. theta energy: 16.213 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: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -549.179680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.179680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.179680 (E_RNA) where: Base-Base interactions energy: -181.452 where: short stacking energy: -158.460 Base-Backbone interact. energy: 0.343 local terms energy: -368.070898 where: bonds (distance) C4'-P energy: -122.540 bonds (distance) P-C4' energy: -140.928 flat angles C4'-P-C4' energy: -97.846 flat angles P-C4'-P energy: -50.163 tors. eta vs tors. theta energy: 43.407 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: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2316.184660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.184660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.184660 (E_RNA) where: Base-Base interactions energy: -1510.050 where: short stacking energy: -661.459 Base-Backbone interact. energy: -5.425 local terms energy: -800.709111 where: bonds (distance) C4'-P energy: -171.309 bonds (distance) P-C4' energy: -167.590 flat angles C4'-P-C4' energy: -169.850 flat angles P-C4'-P energy: -109.386 tors. eta vs tors. theta energy: -182.574 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: 7 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -2003.683527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.683527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.683527 (E_RNA) where: Base-Base interactions energy: -1253.160 where: short stacking energy: -641.053 Base-Backbone interact. energy: -2.943 local terms energy: -747.580314 where: bonds (distance) C4'-P energy: -162.520 bonds (distance) P-C4' energy: -160.428 flat angles C4'-P-C4' energy: -176.279 flat angles P-C4'-P energy: -93.269 tors. eta vs tors. theta energy: -155.084 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: 8 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -1674.268455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.268455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.268455 (E_RNA) where: Base-Base interactions energy: -982.034 where: short stacking energy: -514.239 Base-Backbone interact. energy: -0.030 local terms energy: -692.204355 where: bonds (distance) C4'-P energy: -151.059 bonds (distance) P-C4' energy: -130.882 flat angles C4'-P-C4' energy: -169.099 flat angles P-C4'-P energy: -112.010 tors. eta vs tors. theta energy: -129.154 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: 491 Temperature: 1.092857 Total energy: -1397.676391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.676391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.676391 (E_RNA) where: Base-Base interactions energy: -812.856 where: short stacking energy: -424.323 Base-Backbone interact. energy: -1.266 local terms energy: -583.555147 where: bonds (distance) C4'-P energy: -137.789 bonds (distance) P-C4' energy: -158.131 flat angles C4'-P-C4' energy: -129.065 flat angles P-C4'-P energy: -92.338 tors. eta vs tors. theta energy: -66.232 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: 1 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -1357.685591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.685591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.685591 (E_RNA) where: Base-Base interactions energy: -765.309 where: short stacking energy: -427.246 Base-Backbone interact. energy: -1.282 local terms energy: -591.093918 where: bonds (distance) C4'-P energy: -134.655 bonds (distance) P-C4' energy: -137.515 flat angles C4'-P-C4' energy: -128.582 flat angles P-C4'-P energy: -107.963 tors. eta vs tors. theta energy: -82.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -815.112327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.112327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.112327 (E_RNA) where: Base-Base interactions energy: -348.831 where: short stacking energy: -242.946 Base-Backbone interact. energy: -1.084 local terms energy: -465.196924 where: bonds (distance) C4'-P energy: -116.427 bonds (distance) P-C4' energy: -132.402 flat angles C4'-P-C4' energy: -123.817 flat angles P-C4'-P energy: -84.794 tors. eta vs tors. theta energy: -7.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -699.379115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.379115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.379115 (E_RNA) where: Base-Base interactions energy: -260.603 where: short stacking energy: -190.220 Base-Backbone interact. energy: 1.140 local terms energy: -439.916077 where: bonds (distance) C4'-P energy: -115.341 bonds (distance) P-C4' energy: -142.927 flat angles C4'-P-C4' energy: -123.075 flat angles P-C4'-P energy: -67.120 tors. eta vs tors. theta energy: 8.547 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: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -610.399654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.399654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.399654 (E_RNA) where: Base-Base interactions energy: -227.940 where: short stacking energy: -158.620 Base-Backbone interact. energy: 4.476 local terms energy: -386.935713 where: bonds (distance) C4'-P energy: -119.868 bonds (distance) P-C4' energy: -138.324 flat angles C4'-P-C4' energy: -106.374 flat angles P-C4'-P energy: -63.146 tors. eta vs tors. theta energy: 40.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2323.946062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.946062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.946062 (E_RNA) where: Base-Base interactions energy: -1525.591 where: short stacking energy: -676.248 Base-Backbone interact. energy: -3.186 local terms energy: -795.168855 where: bonds (distance) C4'-P energy: -150.870 bonds (distance) P-C4' energy: -165.862 flat angles C4'-P-C4' energy: -175.346 flat angles P-C4'-P energy: -123.517 tors. eta vs tors. theta energy: -179.574 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: 7 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -1984.081819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.081819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.081819 (E_RNA) where: Base-Base interactions energy: -1243.894 where: short stacking energy: -611.966 Base-Backbone interact. energy: -2.393 local terms energy: -737.794669 where: bonds (distance) C4'-P energy: -146.584 bonds (distance) P-C4' energy: -160.288 flat angles C4'-P-C4' energy: -166.593 flat angles P-C4'-P energy: -106.372 tors. eta vs tors. theta energy: -157.957 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: 8 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -1696.439712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.439712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.439712 (E_RNA) where: Base-Base interactions energy: -1025.773 where: short stacking energy: -537.557 Base-Backbone interact. energy: -1.791 local terms energy: -668.876482 where: bonds (distance) C4'-P energy: -134.508 bonds (distance) P-C4' energy: -154.838 flat angles C4'-P-C4' energy: -165.730 flat angles P-C4'-P energy: -103.456 tors. eta vs tors. theta energy: -110.344 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: 492 Temperature: 1.092857 Total energy: -1418.451414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.451414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.451414 (E_RNA) where: Base-Base interactions energy: -816.361 where: short stacking energy: -413.013 Base-Backbone interact. energy: -4.610 local terms energy: -597.481018 where: bonds (distance) C4'-P energy: -145.235 bonds (distance) P-C4' energy: -134.920 flat angles C4'-P-C4' energy: -144.104 flat angles P-C4'-P energy: -85.559 tors. eta vs tors. theta energy: -87.663 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: 1 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -1276.011457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.011457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.011457 (E_RNA) where: Base-Base interactions energy: -736.407 where: short stacking energy: -399.492 Base-Backbone interact. energy: 9.430 local terms energy: -549.034521 where: bonds (distance) C4'-P energy: -139.744 bonds (distance) P-C4' energy: -134.942 flat angles C4'-P-C4' energy: -136.915 flat angles P-C4'-P energy: -81.175 tors. eta vs tors. theta energy: -56.258 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: 3 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -813.240273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.240273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.240273 (E_RNA) where: Base-Base interactions energy: -365.588 where: short stacking energy: -219.751 Base-Backbone interact. energy: 1.853 local terms energy: -449.505081 where: bonds (distance) C4'-P energy: -117.045 bonds (distance) P-C4' energy: -141.082 flat angles C4'-P-C4' energy: -125.191 flat angles P-C4'-P energy: -89.360 tors. eta vs tors. theta energy: 23.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -707.027512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.027512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.027512 (E_RNA) where: Base-Base interactions energy: -272.703 where: short stacking energy: -207.141 Base-Backbone interact. energy: -0.771 local terms energy: -433.553666 where: bonds (distance) C4'-P energy: -127.184 bonds (distance) P-C4' energy: -139.884 flat angles C4'-P-C4' energy: -112.793 flat angles P-C4'-P energy: -71.960 tors. eta vs tors. theta energy: 18.267 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: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -565.266157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.266157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.266157 (E_RNA) where: Base-Base interactions energy: -209.217 where: short stacking energy: -164.371 Base-Backbone interact. energy: 2.387 local terms energy: -358.435852 where: bonds (distance) C4'-P energy: -109.708 bonds (distance) P-C4' energy: -137.624 flat angles C4'-P-C4' energy: -104.277 flat angles P-C4'-P energy: -50.688 tors. eta vs tors. theta energy: 43.860 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: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -2303.519920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.519920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.519920 (E_RNA) where: Base-Base interactions energy: -1509.468 where: short stacking energy: -667.129 Base-Backbone interact. energy: -4.052 local terms energy: -789.999369 where: bonds (distance) C4'-P energy: -165.903 bonds (distance) P-C4' energy: -151.226 flat angles C4'-P-C4' energy: -183.585 flat angles P-C4'-P energy: -108.719 tors. eta vs tors. theta energy: -180.567 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: 7 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -1983.072780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.072780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.072780 (E_RNA) where: Base-Base interactions energy: -1218.748 where: short stacking energy: -607.314 Base-Backbone interact. energy: -1.409 local terms energy: -762.916106 where: bonds (distance) C4'-P energy: -161.118 bonds (distance) P-C4' energy: -155.707 flat angles C4'-P-C4' energy: -171.764 flat angles P-C4'-P energy: -113.756 tors. eta vs tors. theta energy: -160.572 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: 8 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -1661.716123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.716123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.716123 (E_RNA) where: Base-Base interactions energy: -985.002 where: short stacking energy: -477.483 Base-Backbone interact. energy: 1.055 local terms energy: -677.768699 where: bonds (distance) C4'-P energy: -151.548 bonds (distance) P-C4' energy: -161.183 flat angles C4'-P-C4' energy: -146.710 flat angles P-C4'-P energy: -104.020 tors. eta vs tors. theta energy: -114.307 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: 493 Temperature: 1.092857 Total energy: -1427.631531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.631531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.631531 (E_RNA) where: Base-Base interactions energy: -835.816 where: short stacking energy: -458.366 Base-Backbone interact. energy: -2.021 local terms energy: -589.794888 where: bonds (distance) C4'-P energy: -147.599 bonds (distance) P-C4' energy: -142.826 flat angles C4'-P-C4' energy: -138.725 flat angles P-C4'-P energy: -75.223 tors. eta vs tors. theta energy: -85.422 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: 1 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -1309.785118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.785118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.785118 (E_RNA) where: Base-Base interactions energy: -734.096 where: short stacking energy: -382.263 Base-Backbone interact. energy: -0.073 local terms energy: -575.616807 where: bonds (distance) C4'-P energy: -136.214 bonds (distance) P-C4' energy: -157.155 flat angles C4'-P-C4' energy: -157.029 flat angles P-C4'-P energy: -79.942 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -818.339145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.339145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.339145 (E_RNA) where: Base-Base interactions energy: -365.472 where: short stacking energy: -258.954 Base-Backbone interact. energy: -4.492 local terms energy: -448.374506 where: bonds (distance) C4'-P energy: -115.658 bonds (distance) P-C4' energy: -148.509 flat angles C4'-P-C4' energy: -115.744 flat angles P-C4'-P energy: -48.748 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -697.665987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.665987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.665987 (E_RNA) where: Base-Base interactions energy: -270.632 where: short stacking energy: -194.194 Base-Backbone interact. energy: 5.302 local terms energy: -432.336305 where: bonds (distance) C4'-P energy: -154.923 bonds (distance) P-C4' energy: -156.303 flat angles C4'-P-C4' energy: -92.635 flat angles P-C4'-P energy: -66.041 tors. eta vs tors. theta energy: 37.565 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: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -618.142344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.142344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.142344 (E_RNA) where: Base-Base interactions energy: -222.043 where: short stacking energy: -148.324 Base-Backbone interact. energy: 2.197 local terms energy: -398.297259 where: bonds (distance) C4'-P energy: -127.976 bonds (distance) P-C4' energy: -131.223 flat angles C4'-P-C4' energy: -118.865 flat angles P-C4'-P energy: -71.316 tors. eta vs tors. theta energy: 51.082 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: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -2330.773560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.773560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.773560 (E_RNA) where: Base-Base interactions energy: -1529.836 where: short stacking energy: -676.046 Base-Backbone interact. energy: -6.467 local terms energy: -794.470460 where: bonds (distance) C4'-P energy: -158.100 bonds (distance) P-C4' energy: -171.955 flat angles C4'-P-C4' energy: -173.153 flat angles P-C4'-P energy: -110.176 tors. eta vs tors. theta energy: -181.086 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: 7 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -1980.373883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.373883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.373883 (E_RNA) where: Base-Base interactions energy: -1255.201 where: short stacking energy: -620.236 Base-Backbone interact. energy: -1.165 local terms energy: -724.007832 where: bonds (distance) C4'-P energy: -150.765 bonds (distance) P-C4' energy: -153.919 flat angles C4'-P-C4' energy: -152.719 flat angles P-C4'-P energy: -99.809 tors. eta vs tors. theta energy: -166.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -1655.575755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.575755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.575755 (E_RNA) where: Base-Base interactions energy: -961.158 where: short stacking energy: -516.172 Base-Backbone interact. energy: -0.053 local terms energy: -694.364512 where: bonds (distance) C4'-P energy: -151.811 bonds (distance) P-C4' energy: -164.284 flat angles C4'-P-C4' energy: -154.789 flat angles P-C4'-P energy: -102.845 tors. eta vs tors. theta energy: -120.635 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: 494 Temperature: 1.092857 Total energy: -1435.895435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.895435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.895435 (E_RNA) where: Base-Base interactions energy: -783.683 where: short stacking energy: -410.718 Base-Backbone interact. energy: -4.996 local terms energy: -647.216192 where: bonds (distance) C4'-P energy: -143.152 bonds (distance) P-C4' energy: -162.356 flat angles C4'-P-C4' energy: -154.778 flat angles P-C4'-P energy: -95.278 tors. eta vs tors. theta energy: -91.652 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: 1 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -1352.643231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.643231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.643231 (E_RNA) where: Base-Base interactions energy: -767.250 where: short stacking energy: -446.966 Base-Backbone interact. energy: 1.980 local terms energy: -587.373324 where: bonds (distance) C4'-P energy: -133.948 bonds (distance) P-C4' energy: -115.647 flat angles C4'-P-C4' energy: -160.470 flat angles P-C4'-P energy: -83.883 tors. eta vs tors. theta energy: -93.424 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: 3 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -846.457189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.457189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.457189 (E_RNA) where: Base-Base interactions energy: -361.371 where: short stacking energy: -242.183 Base-Backbone interact. energy: -6.180 local terms energy: -478.905936 where: bonds (distance) C4'-P energy: -143.993 bonds (distance) P-C4' energy: -156.012 flat angles C4'-P-C4' energy: -114.039 flat angles P-C4'-P energy: -51.857 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -743.314108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.314108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.314108 (E_RNA) where: Base-Base interactions energy: -296.765 where: short stacking energy: -208.982 Base-Backbone interact. energy: -2.251 local terms energy: -444.297730 where: bonds (distance) C4'-P energy: -135.319 bonds (distance) P-C4' energy: -130.995 flat angles C4'-P-C4' energy: -129.646 flat angles P-C4'-P energy: -69.312 tors. eta vs tors. theta energy: 20.975 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: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -560.739546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.739546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.739546 (E_RNA) where: Base-Base interactions energy: -195.454 where: short stacking energy: -144.940 Base-Backbone interact. energy: 0.491 local terms energy: -365.776239 where: bonds (distance) C4'-P energy: -133.692 bonds (distance) P-C4' energy: -118.809 flat angles C4'-P-C4' energy: -100.549 flat angles P-C4'-P energy: -49.611 tors. eta vs tors. theta energy: 36.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -2352.218288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.218288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.218288 (E_RNA) where: Base-Base interactions energy: -1535.593 where: short stacking energy: -667.345 Base-Backbone interact. energy: -4.736 local terms energy: -811.889836 where: bonds (distance) C4'-P energy: -166.241 bonds (distance) P-C4' energy: -162.931 flat angles C4'-P-C4' energy: -180.576 flat angles P-C4'-P energy: -121.303 tors. eta vs tors. theta energy: -180.839 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: 7 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -1967.369497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.369497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.369497 (E_RNA) where: Base-Base interactions energy: -1234.237 where: short stacking energy: -611.845 Base-Backbone interact. energy: -4.575 local terms energy: -728.558266 where: bonds (distance) C4'-P energy: -159.986 bonds (distance) P-C4' energy: -163.991 flat angles C4'-P-C4' energy: -160.091 flat angles P-C4'-P energy: -81.512 tors. eta vs tors. theta energy: -162.979 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: 8 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -1700.926853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.926853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.926853 (E_RNA) where: Base-Base interactions energy: -1000.015 where: short stacking energy: -549.136 Base-Backbone interact. energy: -3.298 local terms energy: -697.613959 where: bonds (distance) C4'-P energy: -149.684 bonds (distance) P-C4' energy: -146.499 flat angles C4'-P-C4' energy: -167.967 flat angles P-C4'-P energy: -91.328 tors. eta vs tors. theta energy: -142.137 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: 495 Temperature: 1.092857 Total energy: -1411.194149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.194149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.194149 (E_RNA) where: Base-Base interactions energy: -783.211 where: short stacking energy: -397.834 Base-Backbone interact. energy: -3.412 local terms energy: -624.570734 where: bonds (distance) C4'-P energy: -146.395 bonds (distance) P-C4' energy: -154.730 flat angles C4'-P-C4' energy: -138.090 flat angles P-C4'-P energy: -99.390 tors. eta vs tors. theta energy: -85.966 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: 1 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -1385.748697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.748697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.748697 (E_RNA) where: Base-Base interactions energy: -772.453 where: short stacking energy: -414.171 Base-Backbone interact. energy: 0.670 local terms energy: -613.965441 where: bonds (distance) C4'-P energy: -141.728 bonds (distance) P-C4' energy: -157.810 flat angles C4'-P-C4' energy: -152.839 flat angles P-C4'-P energy: -80.328 tors. eta vs tors. theta energy: -81.260 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: 3 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -866.888130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.888130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.888130 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -259.070 Base-Backbone interact. energy: 13.914 local terms energy: -482.927358 where: bonds (distance) C4'-P energy: -132.681 bonds (distance) P-C4' energy: -130.340 flat angles C4'-P-C4' energy: -145.850 flat angles P-C4'-P energy: -79.953 tors. eta vs tors. theta energy: 5.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -691.949740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.949740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.949740 (E_RNA) where: Base-Base interactions energy: -269.439 where: short stacking energy: -188.125 Base-Backbone interact. energy: -2.726 local terms energy: -419.784957 where: bonds (distance) C4'-P energy: -154.085 bonds (distance) P-C4' energy: -127.166 flat angles C4'-P-C4' energy: -108.185 flat angles P-C4'-P energy: -64.023 tors. eta vs tors. theta energy: 33.675 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: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -589.037484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.037484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.037484 (E_RNA) where: Base-Base interactions energy: -205.864 where: short stacking energy: -159.187 Base-Backbone interact. energy: 1.817 local terms energy: -384.989593 where: bonds (distance) C4'-P energy: -105.786 bonds (distance) P-C4' energy: -135.667 flat angles C4'-P-C4' energy: -119.012 flat angles P-C4'-P energy: -50.371 tors. eta vs tors. theta energy: 25.846 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: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -2312.484414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.484414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.484414 (E_RNA) where: Base-Base interactions energy: -1502.405 where: short stacking energy: -638.480 Base-Backbone interact. energy: 3.541 local terms energy: -813.620123 where: bonds (distance) C4'-P energy: -151.253 bonds (distance) P-C4' energy: -176.806 flat angles C4'-P-C4' energy: -178.514 flat angles P-C4'-P energy: -113.913 tors. eta vs tors. theta energy: -193.133 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: 7 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -2027.540220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.540220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.540220 (E_RNA) where: Base-Base interactions energy: -1265.242 where: short stacking energy: -618.211 Base-Backbone interact. energy: -3.054 local terms energy: -759.244739 where: bonds (distance) C4'-P energy: -160.802 bonds (distance) P-C4' energy: -163.013 flat angles C4'-P-C4' energy: -166.154 flat angles P-C4'-P energy: -110.630 tors. eta vs tors. theta energy: -158.646 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: 8 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -1718.613748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.613748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.613748 (E_RNA) where: Base-Base interactions energy: -1005.445 where: short stacking energy: -543.343 Base-Backbone interact. energy: 3.074 local terms energy: -716.242479 where: bonds (distance) C4'-P energy: -150.444 bonds (distance) P-C4' energy: -161.947 flat angles C4'-P-C4' energy: -159.278 flat angles P-C4'-P energy: -101.044 tors. eta vs tors. theta energy: -143.530 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: 496 Temperature: 1.092857 Total energy: -1478.097683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.097683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.097683 (E_RNA) where: Base-Base interactions energy: -845.843 where: short stacking energy: -455.926 Base-Backbone interact. energy: -0.414 local terms energy: -631.841424 where: bonds (distance) C4'-P energy: -139.948 bonds (distance) P-C4' energy: -146.169 flat angles C4'-P-C4' energy: -146.009 flat angles P-C4'-P energy: -100.085 tors. eta vs tors. theta energy: -99.630 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: 1 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -1294.023738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.023738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.023738 (E_RNA) where: Base-Base interactions energy: -707.402 where: short stacking energy: -360.558 Base-Backbone interact. energy: -0.975 local terms energy: -585.647549 where: bonds (distance) C4'-P energy: -148.032 bonds (distance) P-C4' energy: -134.633 flat angles C4'-P-C4' energy: -143.070 flat angles P-C4'-P energy: -94.471 tors. eta vs tors. theta energy: -65.441 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: 3 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -854.958150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.958150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.958150 (E_RNA) where: Base-Base interactions energy: -404.148 where: short stacking energy: -269.185 Base-Backbone interact. energy: -2.846 local terms energy: -447.963518 where: bonds (distance) C4'-P energy: -124.637 bonds (distance) P-C4' energy: -135.238 flat angles C4'-P-C4' energy: -119.047 flat angles P-C4'-P energy: -56.870 tors. eta vs tors. theta energy: -12.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -709.824441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.824441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.824441 (E_RNA) where: Base-Base interactions energy: -274.842 where: short stacking energy: -197.248 Base-Backbone interact. energy: -1.550 local terms energy: -433.431756 where: bonds (distance) C4'-P energy: -128.398 bonds (distance) P-C4' energy: -152.183 flat angles C4'-P-C4' energy: -108.942 flat angles P-C4'-P energy: -60.309 tors. eta vs tors. theta energy: 16.400 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: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -550.305743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.305743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.305743 (E_RNA) where: Base-Base interactions energy: -167.675 where: short stacking energy: -144.319 Base-Backbone interact. energy: 5.118 local terms energy: -387.748213 where: bonds (distance) C4'-P energy: -126.529 bonds (distance) P-C4' energy: -123.382 flat angles C4'-P-C4' energy: -106.690 flat angles P-C4'-P energy: -62.809 tors. eta vs tors. theta energy: 31.661 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: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -2318.877868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.877868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.877868 (E_RNA) where: Base-Base interactions energy: -1522.806 where: short stacking energy: -655.006 Base-Backbone interact. energy: -3.414 local terms energy: -792.658262 where: bonds (distance) C4'-P energy: -174.857 bonds (distance) P-C4' energy: -164.486 flat angles C4'-P-C4' energy: -160.407 flat angles P-C4'-P energy: -111.998 tors. eta vs tors. theta energy: -180.910 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: 7 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -2004.129793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.129793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.129793 (E_RNA) where: Base-Base interactions energy: -1265.250 where: short stacking energy: -617.157 Base-Backbone interact. energy: -1.749 local terms energy: -737.130193 where: bonds (distance) C4'-P energy: -146.727 bonds (distance) P-C4' energy: -143.170 flat angles C4'-P-C4' energy: -181.420 flat angles P-C4'-P energy: -111.363 tors. eta vs tors. theta energy: -154.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -1726.877933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.877933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.877933 (E_RNA) where: Base-Base interactions energy: -1006.075 where: short stacking energy: -551.470 Base-Backbone interact. energy: -1.254 local terms energy: -719.549135 where: bonds (distance) C4'-P energy: -152.554 bonds (distance) P-C4' energy: -158.176 flat angles C4'-P-C4' energy: -166.160 flat angles P-C4'-P energy: -103.457 tors. eta vs tors. theta energy: -139.202 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: 497 Temperature: 1.092857 Total energy: -1441.437941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.437941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.437941 (E_RNA) where: Base-Base interactions energy: -821.640 where: short stacking energy: -436.447 Base-Backbone interact. energy: 7.066 local terms energy: -626.863669 where: bonds (distance) C4'-P energy: -140.443 bonds (distance) P-C4' energy: -163.955 flat angles C4'-P-C4' energy: -141.466 flat angles P-C4'-P energy: -87.973 tors. eta vs tors. theta energy: -93.027 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: 1 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -1273.049387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.049387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.049387 (E_RNA) where: Base-Base interactions energy: -696.319 where: short stacking energy: -387.030 Base-Backbone interact. energy: 0.077 local terms energy: -576.806740 where: bonds (distance) C4'-P energy: -143.307 bonds (distance) P-C4' energy: -147.234 flat angles C4'-P-C4' energy: -146.249 flat angles P-C4'-P energy: -91.733 tors. eta vs tors. theta energy: -48.283 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: 3 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -894.693952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.693952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.693952 (E_RNA) where: Base-Base interactions energy: -415.611 where: short stacking energy: -244.531 Base-Backbone interact. energy: -2.166 local terms energy: -476.916369 where: bonds (distance) C4'-P energy: -114.199 bonds (distance) P-C4' energy: -140.186 flat angles C4'-P-C4' energy: -124.998 flat angles P-C4'-P energy: -75.468 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -673.918763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.918763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.918763 (E_RNA) where: Base-Base interactions energy: -298.894 where: short stacking energy: -188.178 Base-Backbone interact. energy: -0.861 local terms energy: -374.163191 where: bonds (distance) C4'-P energy: -118.964 bonds (distance) P-C4' energy: -148.328 flat angles C4'-P-C4' energy: -100.284 flat angles P-C4'-P energy: -45.614 tors. eta vs tors. theta energy: 39.028 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: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -562.996159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.996159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.996159 (E_RNA) where: Base-Base interactions energy: -191.546 where: short stacking energy: -154.462 Base-Backbone interact. energy: 2.179 local terms energy: -373.628524 where: bonds (distance) C4'-P energy: -138.528 bonds (distance) P-C4' energy: -127.724 flat angles C4'-P-C4' energy: -101.541 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: 34.227 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: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -2302.803721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.803721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.803721 (E_RNA) where: Base-Base interactions energy: -1523.825 where: short stacking energy: -662.739 Base-Backbone interact. energy: -5.981 local terms energy: -772.998037 where: bonds (distance) C4'-P energy: -157.219 bonds (distance) P-C4' energy: -140.817 flat angles C4'-P-C4' energy: -183.363 flat angles P-C4'-P energy: -99.967 tors. eta vs tors. theta energy: -191.633 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: 7 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -1978.434087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.434087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.434087 (E_RNA) where: Base-Base interactions energy: -1259.102 where: short stacking energy: -613.879 Base-Backbone interact. energy: 3.849 local terms energy: -723.181351 where: bonds (distance) C4'-P energy: -149.118 bonds (distance) P-C4' energy: -150.141 flat angles C4'-P-C4' energy: -151.179 flat angles P-C4'-P energy: -108.642 tors. eta vs tors. theta energy: -164.101 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: 8 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -1717.162077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.162077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.162077 (E_RNA) where: Base-Base interactions energy: -1019.342 where: short stacking energy: -556.586 Base-Backbone interact. energy: -2.693 local terms energy: -695.127503 where: bonds (distance) C4'-P energy: -158.046 bonds (distance) P-C4' energy: -144.249 flat angles C4'-P-C4' energy: -152.363 flat angles P-C4'-P energy: -93.236 tors. eta vs tors. theta energy: -147.233 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: 498 Temperature: 1.092857 Total energy: -1454.143019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.143019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.143019 (E_RNA) where: Base-Base interactions energy: -839.583 where: short stacking energy: -445.920 Base-Backbone interact. energy: -0.350 local terms energy: -614.209797 where: bonds (distance) C4'-P energy: -126.212 bonds (distance) P-C4' energy: -147.681 flat angles C4'-P-C4' energy: -156.927 flat angles P-C4'-P energy: -99.385 tors. eta vs tors. theta energy: -84.005 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: 1 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -1268.245151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.245151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.245151 (E_RNA) where: Base-Base interactions energy: -688.037 where: short stacking energy: -378.277 Base-Backbone interact. energy: -1.342 local terms energy: -578.866196 where: bonds (distance) C4'-P energy: -133.771 bonds (distance) P-C4' energy: -154.238 flat angles C4'-P-C4' energy: -136.649 flat angles P-C4'-P energy: -100.101 tors. eta vs tors. theta energy: -54.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -893.922342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.922342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.922342 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -248.390 Base-Backbone interact. energy: -4.545 local terms energy: -481.446623 where: bonds (distance) C4'-P energy: -116.764 bonds (distance) P-C4' energy: -145.369 flat angles C4'-P-C4' energy: -140.644 flat angles P-C4'-P energy: -65.311 tors. eta vs tors. theta energy: -13.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -689.239218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.239218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.239218 (E_RNA) where: Base-Base interactions energy: -302.973 where: short stacking energy: -194.454 Base-Backbone interact. energy: 3.684 local terms energy: -389.949958 where: bonds (distance) C4'-P energy: -147.898 bonds (distance) P-C4' energy: -126.817 flat angles C4'-P-C4' energy: -102.110 flat angles P-C4'-P energy: -51.129 tors. eta vs tors. theta energy: 38.004 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: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -535.400965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.400965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.400965 (E_RNA) where: Base-Base interactions energy: -161.337 where: short stacking energy: -121.538 Base-Backbone interact. energy: 3.022 local terms energy: -377.085678 where: bonds (distance) C4'-P energy: -138.233 bonds (distance) P-C4' energy: -128.233 flat angles C4'-P-C4' energy: -110.943 flat angles P-C4'-P energy: -51.083 tors. eta vs tors. theta energy: 51.407 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: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -2286.984974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.984974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.984974 (E_RNA) where: Base-Base interactions energy: -1515.555 where: short stacking energy: -645.867 Base-Backbone interact. energy: 0.867 local terms energy: -772.296549 where: bonds (distance) C4'-P energy: -148.401 bonds (distance) P-C4' energy: -155.775 flat angles C4'-P-C4' energy: -171.816 flat angles P-C4'-P energy: -106.341 tors. eta vs tors. theta energy: -189.964 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: 7 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -1974.645959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.645959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.645959 (E_RNA) where: Base-Base interactions energy: -1222.802 where: short stacking energy: -608.769 Base-Backbone interact. energy: -4.071 local terms energy: -747.773011 where: bonds (distance) C4'-P energy: -160.109 bonds (distance) P-C4' energy: -152.580 flat angles C4'-P-C4' energy: -176.641 flat angles P-C4'-P energy: -103.476 tors. eta vs tors. theta energy: -154.967 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: 8 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -1733.005384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.005384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.005384 (E_RNA) where: Base-Base interactions energy: -1036.035 where: short stacking energy: -563.947 Base-Backbone interact. energy: 2.781 local terms energy: -699.750523 where: bonds (distance) C4'-P energy: -118.762 bonds (distance) P-C4' energy: -161.710 flat angles C4'-P-C4' energy: -161.795 flat angles P-C4'-P energy: -109.350 tors. eta vs tors. theta energy: -148.134 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: 499 Temperature: 1.092857 Total energy: -1485.222590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.222590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.222590 (E_RNA) where: Base-Base interactions energy: -858.516 where: short stacking energy: -453.509 Base-Backbone interact. energy: -1.298 local terms energy: -625.408889 where: bonds (distance) C4'-P energy: -140.996 bonds (distance) P-C4' energy: -140.525 flat angles C4'-P-C4' energy: -141.569 flat angles P-C4'-P energy: -95.728 tors. eta vs tors. theta energy: -106.591 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: 1 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -1270.512215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.512215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.512215 (E_RNA) where: Base-Base interactions energy: -698.306 where: short stacking energy: -366.476 Base-Backbone interact. energy: 0.751 local terms energy: -572.957308 where: bonds (distance) C4'-P energy: -139.163 bonds (distance) P-C4' energy: -135.619 flat angles C4'-P-C4' energy: -152.166 flat angles P-C4'-P energy: -73.283 tors. eta vs tors. theta energy: -72.727 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: 3 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -855.784635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.784635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.784635 (E_RNA) where: Base-Base interactions energy: -359.495 where: short stacking energy: -242.500 Base-Backbone interact. energy: 7.134 local terms energy: -503.423480 where: bonds (distance) C4'-P energy: -136.649 bonds (distance) P-C4' energy: -168.256 flat angles C4'-P-C4' energy: -125.781 flat angles P-C4'-P energy: -75.096 tors. eta vs tors. theta energy: 2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -719.111418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.111418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.111418 (E_RNA) where: Base-Base interactions energy: -276.581 where: short stacking energy: -201.404 Base-Backbone interact. energy: 2.380 local terms energy: -444.910507 where: bonds (distance) C4'-P energy: -134.044 bonds (distance) P-C4' energy: -149.399 flat angles C4'-P-C4' energy: -108.098 flat angles P-C4'-P energy: -60.506 tors. eta vs tors. theta energy: 7.137 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: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -584.933209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.933209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.933209 (E_RNA) where: Base-Base interactions energy: -194.357 where: short stacking energy: -155.872 Base-Backbone interact. energy: 1.659 local terms energy: -392.234650 where: bonds (distance) C4'-P energy: -136.960 bonds (distance) P-C4' energy: -135.398 flat angles C4'-P-C4' energy: -115.576 flat angles P-C4'-P energy: -43.867 tors. eta vs tors. theta energy: 39.566 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: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -2263.361095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.361095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.361095 (E_RNA) where: Base-Base interactions energy: -1495.662 where: short stacking energy: -659.201 Base-Backbone interact. energy: -1.838 local terms energy: -765.860936 where: bonds (distance) C4'-P energy: -146.611 bonds (distance) P-C4' energy: -149.602 flat angles C4'-P-C4' energy: -171.247 flat angles P-C4'-P energy: -114.342 tors. eta vs tors. theta energy: -184.058 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: 7 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -2015.123842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.123842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.123842 (E_RNA) where: Base-Base interactions energy: -1290.344 where: short stacking energy: -597.969 Base-Backbone interact. energy: -1.204 local terms energy: -723.575826 where: bonds (distance) C4'-P energy: -136.802 bonds (distance) P-C4' energy: -169.516 flat angles C4'-P-C4' energy: -167.141 flat angles P-C4'-P energy: -93.638 tors. eta vs tors. theta energy: -156.479 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: 8 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -1700.040142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.040142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.040142 (E_RNA) where: Base-Base interactions energy: -1025.524 where: short stacking energy: -541.841 Base-Backbone interact. energy: -0.895 local terms energy: -673.621151 where: bonds (distance) C4'-P energy: -144.060 bonds (distance) P-C4' energy: -167.646 flat angles C4'-P-C4' energy: -153.064 flat angles P-C4'-P energy: -78.906 tors. eta vs tors. theta energy: -129.945 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: 500 Temperature: 1.092857 Total energy: -1503.375382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.375382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.375382 (E_RNA) where: Base-Base interactions energy: -866.966 where: short stacking energy: -460.308 Base-Backbone interact. energy: -0.524 local terms energy: -635.885277 where: bonds (distance) C4'-P energy: -134.039 bonds (distance) P-C4' energy: -144.817 flat angles C4'-P-C4' energy: -147.231 flat angles P-C4'-P energy: -105.421 tors. eta vs tors. theta energy: -104.378 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: 1 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -1349.836727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.836727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.836727 (E_RNA) where: Base-Base interactions energy: -727.759 where: short stacking energy: -404.851 Base-Backbone interact. energy: 3.680 local terms energy: -625.758409 where: bonds (distance) C4'-P energy: -150.071 bonds (distance) P-C4' energy: -165.083 flat angles C4'-P-C4' energy: -158.781 flat angles P-C4'-P energy: -81.205 tors. eta vs tors. theta energy: -70.618 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: 3 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -893.628300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.628300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.628300 (E_RNA) where: Base-Base interactions energy: -407.461 where: short stacking energy: -252.591 Base-Backbone interact. energy: -0.486 local terms energy: -485.680672 where: bonds (distance) C4'-P energy: -138.784 bonds (distance) P-C4' energy: -149.342 flat angles C4'-P-C4' energy: -120.193 flat angles P-C4'-P energy: -90.315 tors. eta vs tors. theta energy: 12.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -687.969566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.969566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.969566 (E_RNA) where: Base-Base interactions energy: -237.155 where: short stacking energy: -172.008 Base-Backbone interact. energy: -2.956 local terms energy: -447.859318 where: bonds (distance) C4'-P energy: -117.968 bonds (distance) P-C4' energy: -145.650 flat angles C4'-P-C4' energy: -126.357 flat angles P-C4'-P energy: -75.688 tors. eta vs tors. theta energy: 17.804 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: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -593.665179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.665179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.665179 (E_RNA) where: Base-Base interactions energy: -167.792 where: short stacking energy: -149.688 Base-Backbone interact. energy: 3.060 local terms energy: -428.932947 where: bonds (distance) C4'-P energy: -123.381 bonds (distance) P-C4' energy: -144.366 flat angles C4'-P-C4' energy: -117.655 flat angles P-C4'-P energy: -69.593 tors. eta vs tors. theta energy: 26.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -2329.737432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.737432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.737432 (E_RNA) where: Base-Base interactions energy: -1540.692 where: short stacking energy: -669.311 Base-Backbone interact. energy: 2.158 local terms energy: -791.202770 where: bonds (distance) C4'-P energy: -149.620 bonds (distance) P-C4' energy: -171.098 flat angles C4'-P-C4' energy: -168.106 flat angles P-C4'-P energy: -109.080 tors. eta vs tors. theta energy: -193.298 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: 7 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -1999.588815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.588815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.588815 (E_RNA) where: Base-Base interactions energy: -1256.536 where: short stacking energy: -583.180 Base-Backbone interact. energy: -2.585 local terms energy: -740.467992 where: bonds (distance) C4'-P energy: -163.519 bonds (distance) P-C4' energy: -166.007 flat angles C4'-P-C4' energy: -164.833 flat angles P-C4'-P energy: -94.402 tors. eta vs tors. theta energy: -151.707 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: 8 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -1714.632785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.632785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.632785 (E_RNA) where: Base-Base interactions energy: -985.085 where: short stacking energy: -516.916 Base-Backbone interact. energy: -2.764 local terms energy: -726.784198 where: bonds (distance) C4'-P energy: -161.070 bonds (distance) P-C4' energy: -168.175 flat angles C4'-P-C4' energy: -166.030 flat angles P-C4'-P energy: -88.126 tors. eta vs tors. theta energy: -143.383 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: 501 Temperature: 1.092857 Total energy: -1486.010269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.010269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.010269 (E_RNA) where: Base-Base interactions energy: -835.593 where: short stacking energy: -451.213 Base-Backbone interact. energy: -0.895 local terms energy: -649.522292 where: bonds (distance) C4'-P energy: -138.613 bonds (distance) P-C4' energy: -155.405 flat angles C4'-P-C4' energy: -165.760 flat angles P-C4'-P energy: -100.952 tors. eta vs tors. theta energy: -88.792 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: 1 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -1288.672253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.672253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.672253 (E_RNA) where: Base-Base interactions energy: -712.160 where: short stacking energy: -358.547 Base-Backbone interact. energy: -3.110 local terms energy: -573.401850 where: bonds (distance) C4'-P energy: -150.615 bonds (distance) P-C4' energy: -135.857 flat angles C4'-P-C4' energy: -143.342 flat angles P-C4'-P energy: -74.193 tors. eta vs tors. theta energy: -69.395 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: 3 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -840.352536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.352536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.352536 (E_RNA) where: Base-Base interactions energy: -384.414 where: short stacking energy: -225.677 Base-Backbone interact. energy: -1.535 local terms energy: -454.403399 where: bonds (distance) C4'-P energy: -138.142 bonds (distance) P-C4' energy: -113.168 flat angles C4'-P-C4' energy: -131.038 flat angles P-C4'-P energy: -72.729 tors. eta vs tors. theta energy: 0.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -670.158081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.158081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.158081 (E_RNA) where: Base-Base interactions energy: -231.517 where: short stacking energy: -172.512 Base-Backbone interact. energy: 7.485 local terms energy: -446.126385 where: bonds (distance) C4'-P energy: -144.741 bonds (distance) P-C4' energy: -146.014 flat angles C4'-P-C4' energy: -112.577 flat angles P-C4'-P energy: -81.288 tors. eta vs tors. theta energy: 38.494 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: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -573.778134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.778134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.778134 (E_RNA) where: Base-Base interactions energy: -167.090 where: short stacking energy: -136.597 Base-Backbone interact. energy: -1.840 local terms energy: -404.847773 where: bonds (distance) C4'-P energy: -137.821 bonds (distance) P-C4' energy: -136.083 flat angles C4'-P-C4' energy: -124.138 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: 36.135 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) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 19949544 moves confirmed later: 22923986 all moves confirmed: 42873530 percent of confirmed moves: 53.591912 current total energy: -2178.324882 recalc. total energy: -2178.324882 replica 7 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 20029117 moves confirmed later: 22765259 all moves confirmed: 42794376 percent of confirmed moves: 53.492970 current total energy: -1940.376171 recalc. total energy: -1940.376171 replica 8 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 26014462 moves confirmed later: 30985845 all moves confirmed: 57000307 percent of confirmed moves: 71.250384 current total energy: -1663.677989 recalc. total energy: -1663.677989 replica 4 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 27460815 moves confirmed later: 32874008 all moves confirmed: 60334823 percent of confirmed moves: 75.418529 current total energy: -1361.859853 recalc. total energy: -1361.859853 replica 1 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 25870911 moves confirmed later: 30460251 all moves confirmed: 56331162 percent of confirmed moves: 70.413952 current total energy: -1201.181874 recalc. total energy: -1201.181874 replica 3 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 29821989 moves confirmed later: 36026058 all moves confirmed: 65848047 percent of confirmed moves: 82.310059 current total energy: -725.798957 recalc. total energy: -725.798957 replica 5 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 30752341 moves confirmed later: 37355769 all moves confirmed: 68108110 percent of confirmed moves: 85.135137 current total energy: -485.708683 recalc. total energy: -485.708683 replica 2 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 29916887 moves confirmed later: 35954482 all moves confirmed: 65871369 percent of confirmed moves: 82.339211 current total energy: -430.514670 recalc. total energy: -430.514670 out arg RESULTS//1/Two-chained_RNA-96b09b03_01 Time of doing 800000 iterations: 3687.734 seconds